diff --git a/.github/pull_request_template.md b/.github/pull_request_template.md index fbf12576ac..9f57c491af 100644 --- a/.github/pull_request_template.md +++ b/.github/pull_request_template.md @@ -1,15 +1,28 @@ -Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) -on the wiki of this project that contains help and requirements. + +## Proposed changes + + + ## What type(s) of changes does this code introduce? -_Delete the items that do not apply_ + - Bugfix - New feature @@ -21,16 +34,29 @@ _Delete the items that do not apply_ - Other (please describe): ### Does this introduce a breaking change? - + - Yes - No ## What systems has this change been tested on? + -_Update the following with an [x] where the items apply. If you're unsure about any of them, don't hesitate to ask. This is -simply a reminder of what we are going to look for before merging your code._ + + +## Checklist + * * [ ] I have read the pull request guidance and develop docs * * [ ] This PR is up to date with the current state of 'develop' diff --git a/.github/workflows/ci-github-actions-nexus.yaml b/.github/workflows/ci-github-actions-nexus.yaml index b3b68eaae3..d00dd69ada 100644 --- a/.github/workflows/ci-github-actions-nexus.yaml +++ b/.github/workflows/ci-github-actions-nexus.yaml @@ -21,28 +21,30 @@ jobs: steps: - name: Checkout Action - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Setup Graphviz run: sudo apt-get install graphviz - name: Install uv and Setup Python ${{ matrix.python-version }} - uses: astral-sh/setup-uv@v7 + uses: astral-sh/setup-uv@v8.3.0 with: - version: "0.11.6" + version: "0.11.26" python-version: ${{ matrix.python-version }} - name: Install Project and All Dependencies run: uv sync --locked --all-extras --dev working-directory: ./nexus - - name: Use Numpy 1.22.0 (Python 3.10 only) + - name: Downgrade to Minimum Versions (Python 3.10 only) if: contains(matrix.python-version, '3.10') - run: uv pip install numpy==1.22.0 + run: uv pip install numpy==1.22.0 scipy==1.8.0 h5py==3.6.0 matplotlib==3.3.0 spglib==1.16.0 cif2cell==2.1.0 pydot==2.0.0 seekpath==2.0.0 working-directory: ./nexus - name: Run Nexus Tests - run: uv run pytest nexus/tests/ + run: | + source .venv/bin/activate + pytest nexus/tests/ working-directory: ./nexus macos: @@ -54,26 +56,28 @@ jobs: steps: - name: Checkout Action - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Setup Graphviz run: brew install graphviz - name: Install uv and Setup Python ${{ matrix.python-version }} - uses: astral-sh/setup-uv@v7 + uses: astral-sh/setup-uv@v8.3.0 with: - version: "0.11.6" + version: "0.11.26" python-version: ${{ matrix.python-version }} - name: Install Project and All Dependencies run: uv sync --locked --all-extras --dev working-directory: ./nexus - - name: Use Numpy 1.22.0 (Python 3.10 only) + - name: Downgrade to Minimum Versions (Python 3.10 only) if: contains(matrix.python-version, '3.10') - run: uv pip install numpy==1.22.0 + run: uv pip install numpy==1.22.0 scipy==1.8.0 spglib==1.16.0 cif2cell==2.1.0 pydot==2.0.0 seekpath==2.0.0 matplotlib==3.8.4 working-directory: ./nexus - name: Run Nexus Tests - run: uv run pytest nexus/tests/ + run: | + source .venv/bin/activate + pytest nexus/tests/ working-directory: ./nexus diff --git a/.github/workflows/ci-github-actions-self-hosted.yaml b/.github/workflows/ci-github-actions-self-hosted.yaml index e7ac00d8ac..b2e9567dd7 100644 --- a/.github/workflows/ci-github-actions-self-hosted.yaml +++ b/.github/workflows/ci-github-actions-self-hosted.yaml @@ -71,7 +71,7 @@ jobs: - name: Checkout PR branch if: steps.check.outputs.triggered == 'true' - uses: actions/checkout@v6 + uses: actions/checkout@v7 with: token: ${{secrets.GITHUB_TOKEN}} repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}} @@ -170,7 +170,7 @@ jobs: - name: Checkout PR branch if: steps.check.outputs.triggered == 'true' - uses: actions/checkout@v6 + uses: actions/checkout@v7 with: token: ${{secrets.GITHUB_TOKEN}} repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}} @@ -266,7 +266,7 @@ jobs: - name: Checkout PR branch if: steps.check.outputs.triggered == 'true' - uses: actions/checkout@v6 + uses: actions/checkout@v7 with: token: ${{secrets.GITHUB_TOKEN}} repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}} @@ -362,7 +362,7 @@ jobs: - name: Checkout PR branch if: steps.check.outputs.triggered == 'true' - uses: actions/checkout@v6 + uses: actions/checkout@v7 with: token: ${{secrets.GITHUB_TOKEN}} repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}} diff --git a/.github/workflows/ci-github-actions-static.yaml b/.github/workflows/ci-github-actions-static.yaml index 7eac9f1f3e..4496bcab7d 100644 --- a/.github/workflows/ci-github-actions-static.yaml +++ b/.github/workflows/ci-github-actions-static.yaml @@ -30,7 +30,7 @@ jobs: steps: - name: Checkout Action - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Configure run: tests/test_automation/github-actions/ci/run_step_static.sh configure diff --git a/.github/workflows/ci-github-actions.yaml b/.github/workflows/ci-github-actions.yaml index 08fa81062b..754fef1d7c 100644 --- a/.github/workflows/ci-github-actions.yaml +++ b/.github/workflows/ci-github-actions.yaml @@ -36,6 +36,7 @@ jobs: Clang14-NoMPI-ASan-Real, Clang14-NoMPI-ASan-Complex, Clang14-NoMPI-UBSan-Real, + Clang14-NoMPI-Sandbox-ASan-Real, Clang16-NoMPI-Offload-Real, Clang16-NoMPI-Offload-Complex, ] @@ -105,6 +106,11 @@ jobs: image: ghcr.io/qmcpack/ubuntu22-openmpi:latest options: -u 1001 + - jobname: Clang14-NoMPI-Sandbox-ASan-Real + container: + image: ghcr.io/qmcpack/ubuntu22-openmpi:latest + options: -u 1001 + - jobname: Clang14-NoMPI-UBSan-Real container: image: ghcr.io/qmcpack/ubuntu22-openmpi:latest @@ -122,7 +128,7 @@ jobs: steps: - name: Checkout Action - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Configure run: tests/test_automation/github-actions/ci/run_step.sh configure @@ -149,7 +155,7 @@ jobs: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} macos: - runs-on: macos-14 + runs-on: macos-26 env: GH_JOBNAME: ${{ matrix.jobname }} GH_OS: macOS @@ -157,11 +163,11 @@ jobs: strategy: fail-fast: false matrix: - jobname: [macOS-GCC14-NoMPI-Real] + jobname: [macOS-GCC16-NoMPI-Real] steps: - name: Checkout Action - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Set Python Version uses: actions/setup-python@v6 @@ -171,7 +177,7 @@ jobs: - name: Setup Dependencies run: | brew upgrade || brew link --overwrite python@3.12 - brew install gcc@14 ninja hdf5 fftw boost + brew install gcc@16 ninja hdf5 fftw boost python3 -m pip install numpy h5py pytest pytest-cov pytest-order - name: Configure @@ -223,7 +229,7 @@ jobs: steps: - name: Checkout Action - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Echo Debug run: | diff --git a/.github/workflows/close-inactive-issues-prs.yaml b/.github/workflows/close-inactive-issues-prs.yaml new file mode 100644 index 0000000000..b84c2dec7f --- /dev/null +++ b/.github/workflows/close-inactive-issues-prs.yaml @@ -0,0 +1,30 @@ +name: Close inactive issues +on: + schedule: + - cron: "45 13 * * 3" + timezone: "America/New_York" +jobs: + close-issues: + runs-on: ubuntu-latest + permissions: + issues: write + pull-requests: write + env: + stale-issue-time: 365 # 1 year + stale-pr-time: 365 # 1 year + close-time: 28 # 4 weeks + steps: + - uses: actions/stale@v10.3.0 + with: + operations-per-run: 10 + days-before-issue-stale: ${{ env.stale-issue-time }} + days-before-issue-close: ${{ env.close-time }} + stale-issue-label: "stale" + stale-issue-message: "This issue is stale because it has been open for ${{ env.stale-issue-time }} days with no activity. It will be closed in ${{ env.close-time }} days if there is no fresh activity. Please comment within ${{ env.close-time }} days if this issue is still important to you and it should be kept open." + close-issue-message: "This issue was closed because it has been inactive for ${{ env.close-time }} days since being marked as stale." + days-before-pr-stale: ${{ env.stale-pr-time }} + days-before-pr-close: ${{ env.close-time }} + stale-pr-label: "stale" + stale-pr-message: "This pull request is stale because it has been open for ${{ env.stale-pr-time }} days with no activity. It will be closed in ${{ env.close-time }} days if there is no fresh activity. Please comment within ${{ env.close-time }} days if this pull request is still important to you and it should be kept open." + close-pr-message: "This pull request was closed because it has been inactive for ${{ env.close-time }} days since being marked as stale." + repo-token: ${{ secrets.GITHUB_TOKEN }} diff --git a/.github/workflows/ghcr-develop.yaml b/.github/workflows/ghcr-develop.yaml index 9af6f3d9fa..a44e12d159 100644 --- a/.github/workflows/ghcr-develop.yaml +++ b/.github/workflows/ghcr-develop.yaml @@ -19,7 +19,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Log in to the Container registry uses: docker/login-action@v4 diff --git a/.github/workflows/update-ghcr-ci-image-centos10.yaml b/.github/workflows/update-ghcr-ci-image-centos10.yaml index 4b9355a368..8728d00783 100644 --- a/.github/workflows/update-ghcr-ci-image-centos10.yaml +++ b/.github/workflows/update-ghcr-ci-image-centos10.yaml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Log in to the Container registry uses: docker/login-action@v4 diff --git a/.github/workflows/update-ghcr-ci-image-ubuntu22-clang.yaml b/.github/workflows/update-ghcr-ci-image-ubuntu22-clang.yaml index 9df7757504..008723b2f0 100644 --- a/.github/workflows/update-ghcr-ci-image-ubuntu22-clang.yaml +++ b/.github/workflows/update-ghcr-ci-image-ubuntu22-clang.yaml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Log in to the Container registry uses: docker/login-action@v4 diff --git a/.github/workflows/update-ghcr-ci-image-ubuntu22-openmpi.yaml b/.github/workflows/update-ghcr-ci-image-ubuntu22-openmpi.yaml index 97e59da7a6..b3cc68ae99 100644 --- a/.github/workflows/update-ghcr-ci-image-ubuntu22-openmpi.yaml +++ b/.github/workflows/update-ghcr-ci-image-ubuntu22-openmpi.yaml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Log in to the Container registry uses: docker/login-action@v4 diff --git a/.github/workflows/update-ghcr-ci-image-ubuntu22-serial.yaml b/.github/workflows/update-ghcr-ci-image-ubuntu22-serial.yaml index 5b6bd1f3c8..68b090fc03 100644 --- a/.github/workflows/update-ghcr-ci-image-ubuntu22-serial.yaml +++ b/.github/workflows/update-ghcr-ci-image-ubuntu22-serial.yaml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Log in to the Container registry uses: docker/login-action@v4 diff --git a/.github/workflows/update-ghcr-ci-image-ubuntu24-openmpi.yaml b/.github/workflows/update-ghcr-ci-image-ubuntu24-openmpi.yaml index b3e1cb04af..30e5759185 100644 --- a/.github/workflows/update-ghcr-ci-image-ubuntu24-openmpi.yaml +++ b/.github/workflows/update-ghcr-ci-image-ubuntu24-openmpi.yaml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout repository - uses: actions/checkout@v6 + uses: actions/checkout@v7 - name: Log in to the Container registry uses: docker/login-action@v4 diff --git a/CHANGELOG.md b/CHANGELOG.md index f8d9c5d138..eb019d7833 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,58 @@ Notable changes to QMCPACK are documented in this file. +## [4.3.0] - 2026-06-09 + +This release contains two new QMC features and numerous "behind the scenes" updates to improve both QMCPACK and Nexus. As detailed +in the Nexus section, most notably, Nexus is now fully installable as a Python package and the Python-based testing now uses pytest. +The QMCPACK CMake has been updated consistently. Tests will be created provided the necessary packages are available otherwise a +message is printed and the tests are skipped. Feedback is welcomed. + +* Upcoming breaking change: Classic/non-batched drivers will be removed in a future release. See + https://qmcpack.readthedocs.io/en/develop/performance_portable.html for instructions on using the batched/performance portable + drivers. We recommend that all new projects should only use the batched drivers. For compatibility with future QMCPACK versions, + verify that all new QMCPACK input XML and Nexus scripts explicitly request batched drivers. +* Energy density supported in batched code (CPU only) [#5865](https://github.com/QMCPACK/qmcpack/pull/5865) +* New developmental features to share splines between processes to reduce memory usage. This feature (spline distributed_ranks, + shared_ranks) allows the large spline data buffers to be shared between MPI processes within a node, potentially significantly + reducing overall CPU memory usage. This CPU feature will be expanded in future versions to support more complex sharing + arrangements. Shared splines between GPUs is also under development. While these features are being enhanced, please contact + developers for more information on how to best use them. [#5908](https://github.com/QMCPACK/qmcpack/pull/5908), + [#5889](https://github.com/QMCPACK/qmcpack/pull/5889) +* Citations for table method and delayed update are now included in the output. Please advise where any additional references would + be useful. [#5938](https://github.com/QMCPACK/qmcpack/pull/5938) +* CUDA minimum version updated 12.3 [#5876](https://github.com/QMCPACK/qmcpack/pull/5876) +* Several Python helper and testing scripts have been updated to modern Python 3 and package versions. Please report any files that + still need updates. +* Development container updated to include PySCF 2.13.0 [#5956](https://github.com/QMCPACK/qmcpack/pull/5956) +* Fix bounds error in MPC spline evaluation [#5830](https://github.com/QMCPACK/qmcpack/pull/5830) +* Various documentation and build recipe updates, minor bug fixes and quality of life improvements. + +### NEXUS [2.3.0] + +Nexus is updated to be a standard Python package for easier use and installation. e.g. Nexus and all dependencies are now +straightforwardly installable with uv or pip. See e.g. [Installing Nexus with +uv](https://nexus-workflows.readthedocs.io/en/latest/installation.html#installation-using-the-uv-package-manager). Existing use and +installation methods will continue to be supported. The test infrastructure has also been fully updated to use the standard pytest +and coverage.py packages. + +* Python >= 3.10 is a minimum requirement. Use e.g. uv, spack, or a system package manager to get a newer Python if needed. +* Installable as a Python package [#5742](https://github.com/QMCPACK/qmcpack/pull/5742) +* Nexus "executables" (qmca, qdens, nxs-sim etc.) are directly usable via the installed package. + [#5851](https://github.com/QMCPACK/qmcpack/pull/5851) +* Testing moved to pytest [#5894](https://github.com/QMCPACK/qmcpack/pull/5894), + [#5924](https://github.com/QMCPACK/qmcpack/pull/5924). This included many updates to files handling throughout, e.g. + [#5943](https://github.com/QMCPACK/qmcpack/pull/5943). +* Improved error handling and messaging, e.g. [#5985](https://github.com/QMCPACK/qmcpack/pull/5985), + [#5981](https://github.com/QMCPACK/qmcpack/pull/5981) +* Several edge case bug fixes and refinements, e.g. [#5960](https://github.com/QMCPACK/qmcpack/pull/5960), + [#5972](https://github.com/QMCPACK/qmcpack/pull/5972) +* Checkpoint setting supported in generate_qmcpack [#5869](https://github.com/QMCPACK/qmcpack/pull/5869) +* Updated manual install script [#5870](https://github.com/QMCPACK/qmcpack/pull/5870) +* Added `pathlib.Path` support throughout, e.g. [#5937](https://github.com/QMCPACK/qmcpack/pull/5937) +* `uv.lock` file for developers [#5885](https://github.com/QMCPACK/qmcpack/pull/5885) +* Refactoring and cleanup throughout. + ## [4.2.0] - 2026-02-12 This release is recommended for all users and includes several new features, improved GPU support, a broad range of other useful @@ -9,8 +61,8 @@ improvements, and compatibility and bug fixes. NEXUS also receives significant u function as a conventional Python package (requiring an update PYTHONPATH). * Upcoming breaking change: Classic/non-batched drivers will be removed in a future release. See - https://qmcpack.readthedocs.io/en/develop/performance_portable.html for instructions on using the batched/performance portable drivers. - New projects should only use the batched drivers. + https://qmcpack.readthedocs.io/en/develop/performance_portable.html for instructions on using the batched/performance portable + drivers. New projects should only use the batched drivers. * Added new variable period for estimator measurements feature, input parameter estimator_period, and Nexus support [#5574](https://github.com/QMCPACK/qmcpack/pull/5574), [#5577](https://github.com/QMCPACK/qmcpack/pull/5577). Substantial speed and efficiency improvements are possible for properties with a long autocorrelation period. diff --git a/CMake/python.cmake b/CMake/python.cmake index 6ad15f9334..a0e3143c92 100644 --- a/CMake/python.cmake +++ b/CMake/python.cmake @@ -14,6 +14,33 @@ function(TEST_PYTHON_MODULE MODULE_NAME MODULE_PRESENT) CACHE BOOL "" FORCE) endfunction() +# Ensure we have a compatible version of Pytest for Nexus's testing. +function(CHECK_PYTEST_VERSION pytest_version_ok) + execute_process(COMMAND ${Python3_EXECUTABLE} -m pytest --version + RESULT_VARIABLE PYTEST_VERSION_RESULT + OUTPUT_VARIABLE PYTEST_VERSION + ERROR_VARIABLE PYTEST_VERSION_ERROR + OUTPUT_STRIP_TRAILING_WHITESPACE + ERROR_STRIP_TRAILING_WHITESPACE) + if(PYTEST_VERSION) + string(REPLACE "pytest " "" PYTEST_VERSION ${PYTEST_VERSION}) + else() + # Old versions of pytest put the version output in stderr for some reason + string(REPLACE "pytest " "" PYTEST_VERSION ${PYTEST_VERSION_ERROR}) + endif() + if(PYTEST_VERSION VERSION_GREATER_EQUAL "6.2.4") + message(STATUS "Found compatible Pytest version ${PYTEST_VERSION}") + set(${pytest_version_ok} + TRUE + CACHE BOOL "" FORCE) + else() + message(STATUS "Incompatible Pytest version ${PYTEST_VERSION} found, tests will not be added. Required version >= 6.2.4 ") + set(${pytest_version_ok} + FALSE + CACHE BOOL "" FORCE) + endif() +endfunction() + # Test python module prerequisites for a particular test script # module_list - input - list of module names, for example "numpy;h5py" (including the quotation marks) # test_name - input - name of test (used for missing module message) @@ -35,11 +62,22 @@ function(CHECK_PYTHON_REQS module_list test_name add_test) endif() if(NOT ${cached_variable_name}) if(test_name) - message("Missing python module ${python_module}, not adding test ${test_name}") + message("Skipping ${test_name} tests because valid module ${python_module} is not found.") endif() set(${add_test} false PARENT_SCOPE) + else() + if(${python_module} STREQUAL "pytest") + check_pytest_version(pytest_version_ok) + if(NOT ${pytest_version_ok}) + message("Pytest version < 6.2.4 found, will not add Nexus tests") + set(${add_test} + false + PARENT_SCOPE) + endif() + endif() endif() endforeach() endfunction() + diff --git a/CMakeLists.txt b/CMakeLists.txt index 0eed5f19b5..2d6ce58ea1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -18,7 +18,7 @@ endif() ###################################################################### project( qmcpack - VERSION 4.2.9 + VERSION 4.3.9 LANGUAGES C CXX) #-------------------------------------------------------------------- @@ -292,7 +292,7 @@ if(ENABLE_GCOV) endif(ENABLE_GCOV) if(ENABLE_PYCOV) - find_program(PYTHON_COVERAGE_EXECUTABLE NAMES python3-coverage coverage.py REQUIRED) + find_program(PYTHON_COVERAGE_EXECUTABLE NAMES python3-coverage coverage.py coverage3 coverage REQUIRED) message(STATUS "Python coverage is enabled. Using ${PYTHON_COVERAGE_EXECUTABLE}") endif(ENABLE_PYCOV) diff --git a/config/build_nersc_perlmutter_Clang.sh b/config/build_nersc_perlmutter_Clang.sh index a099369654..e0e7aaf227 100755 --- a/config/build_nersc_perlmutter_Clang.sh +++ b/config/build_nersc_perlmutter_Clang.sh @@ -1,95 +1,406 @@ #!/bin/bash -# This recipe is intended for NERSC Perlmutter https://docs.nersc.gov/systems/perlmutter -# It builds all the varaints of QMCPACK in the current directory -# last revision: Apr 24th 2025 -# -# How to invoke this script? -# build_nersc_perlmutter_Clang.sh # build all the variants assuming the current directory is the source directory. -# build_nersc_perlmutter_Clang.sh # build all the variants with a given source directory -# build_nersc_perlmutter_Clang.sh # build all the variants with a given source directory and install to +# This recipe is intended for NERSC's Perlmutter supercomputer https://docs.nersc.gov/systems/perlmutter +# It builds all the variants of QMCPACK in the current directory +# This file was originally written by Ye Luo +# Last revision: Apr 24th 2026 by Brock Dyer -module load PrgEnv-gnu -module load cray-libsci -CRAY_LIBSCI_LIB=$CRAY_LIBSCI_PREFIX_DIR/lib/libsci_gnu_mp.so -module unload PrgEnv-gnu -module load craype cray-mpich -module load cray-fftw -module load cray-hdf5-parallel -module load cmake/3.24.3 +set -e -module use /global/common/software/nersc/n9/llvm/modules -module load llvm/17.0.6-gpu -export MPICH_CC=clang -export MPICH_CXX=clang++ +usage() { + cat << EOF >&2 +Usage: $0 [-s ] [-i ] [-e ] [-p ] [-t ] [-fmrc] [-h] -echo "**********************************" -echo '$ clang -v' -clang -v -echo "**********************************" +-s Location of the QMCPACK source code. (Defaults to working directory) +-i Directory to install to (affects -DCMAKE_INSTALL_PREFIX). +-e Location of the bin directory of a Quantum ESPRESSO build with pw2qmcpack.x (sets -DQE_BIN). +-p Location of a Python environment with Nexus installed (used to set -DPython3_EXECUTABLE). +-t Target CPU or GPU variants only, if not specified then build all (gpu sets -DQMC_GPU_ARCHS=sm_80). +-j Number of jobs to build with. Defaults to 16. +-f Only build Full Precision variants (disables Mixed Precision variants). +-m Only build Mixed Precision variants (disables Full Precision variants). +-r Only build Real variants (Disables Complex variants). +-c Only build Complex variants (Disables Real variants). +-h Display this help and exit. -TYPE=Release -Machine=perlmutter -Compiler=Clang17 +This script will build all currently available variants of QMCPACK unless otherwise specified. -if [[ $# -eq 0 ]]; then - source_folder=`pwd` -elif [[ $# -eq 1 ]]; then - source_folder=$1 -else - source_folder=$1 - install_folder=$2 +The current build variants are: + +- CPU + - Real + - Real w/ Mixed Precision + - Complex + - Complex w/ Mixed Precision +- GPU + - Real + - Real w/ Mixed Precision + - Complex + - Complex w/ Mixed Precision + +EOF + exit 1 +} + + +source_dir=`pwd` +build_cpu_gpu="ALL" +num_jobs=16 +full_precision=1 +mixed_precision=1 +real_variants=1 +complex_variants=1 +while getopts s:i:e:p:t:j:fmrch o; do + case $o in + (s) source_dir="$(realpath $OPTARG)";; + (i) install_dir="$(realpath $OPTARG)";; + (e) qe_bin_dir="$(realpath $OPTARG)";; + (p) py_venv="$(realpath $OPTARG)";; + (t) build_cpu_gpu="$(echo $OPTARG | tr '[:lower:]' '[:upper:]')";; + (j) num_jobs=$OPTARG;; + (f) mixed_precision=0;; # Full precision only + (m) full_precision=0;; # Mixed precision only + (r) complex_variants=0;; # Real only + (c) real_variants=0;; # Complex only + (h) usage;; + (*) usage + esac +done + +if (( $real_variants == 0 && $complex_variants == 0 )); then + echo -e "\nBoth real and complex variants are set to false, will not build!\n" + sleep 1 + usage +elif (( $mixed_precision == 0 && $full_precision == 0 )); then + echo -e "\nBoth Mixed and Full Precision variants are set to false, will not build!\n" + sleep 1 + usage fi -if [[ -f $source_folder/CMakeLists.txt ]]; then - echo Using QMCPACK source directory $source_folder +########################################## +## Print user defined variables ## +########################################## +echo -e "=---------------------------------------------------------------------------------=\n" +if [[ -f $source_dir/CMakeLists.txt ]]; then + echo "Source folder set to '$source_dir'" else - echo "Source directory $source_folder doesn't contain CMakeLists.txt. Pass QMCPACK source directory as the first argument." - exit + echo "Source directory $source_dir doesn't contain CMakeLists.txt." + echo "Pass QMCPACK source directory with '-s '" + exit 1 fi -for name in gpu_real_MP gpu_real gpu_cplx_MP gpu_cplx \ - cpu_real_MP cpu_real cpu_cplx_MP cpu_cplx -do - -CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=$TYPE -DBLAS_LIBRARIES=$CRAY_LIBSCI_LIB" +if [[ -v install_dir ]]; then + echo "Install folder set to '$install_dir'" +else + echo No install folder provided. +fi -if [[ $name == *"cplx"* ]]; then - CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_COMPLEX=ON" +if [[ -v qe_bin_dir ]]; then + if [[ -e $qe_bin_dir/pw2qmcpack.x ]]; then + echo "Quantum ESPRESSO bin directory set to '$qe_bin_dir'" + else + unset qe_bin_dir + echo "Quantum ESPRESSO bin directory does not contain 'pw2qmcpack.x'" + echo " -> Will not add QE tests." + fi +else + echo No Quantum ESPRESSO bin directory provided + echo " -> Will not add QE tests." +fi +if [[ -v py_venv ]]; then + if [[ ! -e $py_venv ]]; then + echo "Can not find Python environment at path '$py_venv'" + echo Exiting... + exit 1 + else + user_python=1 + echo "Using Python environment at '$py_venv'" + fi +else + user_python=0 + py_venv=$source_dir/.qmcvenv + echo No Python environment provided + echo " -> Will check for one at '$py_venv'" +fi +echo +if [[ $build_cpu_gpu == "ALL" ]]; then + echo "Building CPU and GPU variants" +else + echo "Building $build_cpu_gpu variants" fi -if [[ $name == *"_MP"* ]]; then - CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_MIXED_PRECISION=ON" +if (( $full_precision == 1 )); then + echo "Building Full Precision variants : True" +else + echo "Building Full Precision variants : False" +fi +if (( $mixed_precision == 1 )); then + echo "Building Mixed Precision variants: True" +else + echo "Building Mixed Precision variants: False" +fi +if (( $real_variants == 1 )); then + echo "Building Real variants : True" +else + echo "Building Real variants : False" +fi +if (( $complex_variants == 1 )); then + echo "Building Complex variants: True" +else + echo "Building Complex variants: False" fi +echo +echo "To run QMCPACK built by this script," +echo "you must load the same modules used during the build" +echo +echo "If you will be using the GPU-accelerated builds of QMCPACK," +echo "you must set the following environment variable:" +echo "(bash) export MPICH_GPU_SUPPORT_ENABLED=0" +echo "(zsh) export MPICH_GPU_SUPPORT_ENABLED=0" +echo "(csh) setenv MPICH_GPU_SUPPORT_ENABLED 0" +echo "(fish) set -gx MPICH_GPU_SUPPORT_ENABLED 0" +echo +echo -e "\n=---------------------------------------------------------------------------------=\n" + + +########################################## +## Set up Python environment with Nexus ## +########################################## +echo -e "\n=---------------------------------------------------------------------------------=" +echo -e "\nSetting up Python\n" -if [[ $name == *"gpu"* ]]; then - CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_GPU_ARCHS=sm_80" +if [[ ! -e $py_venv ]]; then + echo "Virtual environment not found at '$py_venv'" + echo " -> Creating Python virtual environment" + module load python/3.13-26.1.0 + echo "$ python -m venv $py_venv" + python -m venv $py_venv + echo fi -folder=build_${Machine}_${Compiler}_${name} +echo -e "Activating virtual environment" +echo -e "$ source $py_venv/bin/activate\n" +source $py_venv/bin/activate -if [[ -v install_folder ]]; then - CMAKE_FLAGS="$CMAKE_FLAGS -DCMAKE_INSTALL_PREFIX=$install_folder/$folder" +python_executable="$(which python)" +if [[ $python_executable != "$py_venv/bin/python" ]]; then + echo -e "\nPython executable is at $python_executable" + echo "Expected $py_venv/bin/python" + echo Virtual environment activation failed, exiting... + exit +else + echo "Python executable is at $python_executable" fi +echo -e "\nChecking for Nexus installation..." +installed_packages="$(pip freeze)" +found_nexus=0 +for line in $installed_packages; do + if [[ $line == "nexus" ]]; then + found_nexus=1 + echo Nexus installation found, will not re-install + break + fi +done -echo "**********************************" -echo "$folder" -echo "$CMAKE_FLAGS" -echo "**********************************" +if [[ $found_nexus == 0 ]]; then + if [[ $user_python == 1 ]]; then + echo Nexus not found, ensure you have Nexus installed! + exit 1 + fi + cd $source_dir/nexus + echo -e "\nNexus not found, installing Nexus and its dependencies into virtual environment..." + echo -e "$ pip install .[full] --group dev\n" + pip install .[full] --group dev + cd - +fi -mkdir $folder -cd $folder +echo -e "\nDone setting up Python for build.\n" +echo -e "=---------------------------------------------------------------------------------=\n" -if [ ! -f CMakeCache.txt ] ; then -cmake $CMAKE_FLAGS -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx $source_folder +if [[ $user_python == 0 ]]; then + echo "To access Nexus analysis tools such as 'qmca', re-activate the virtual environment:" + echo " $ source $py_venv/bin/activate" fi -if [[ -v install_folder ]]; then - make -j16 install && chmod -R -w $install_folder/$folder -else - make -j16 +########################################## +## Assemble list of Build Targets ## +########################################## + +build_targets="" +if [[ $build_cpu_gpu == "CPU" ]] || [[ $build_cpu_gpu == "ALL" ]]; then + if (( $real_variants == 1 )); then + if (( $full_precision == 1 )); then + build_targets="$build_targets cpu_real" + fi + if (( $mixed_precision == 1 )); then + build_targets="$build_targets cpu_real_MP" + fi + fi + if (( $complex_variants == 1 )); then + if (( $full_precision == 1 )); then + build_targets="$build_targets cpu_cplx" + fi + if (( $mixed_precision == 1 )); then + build_targets="$build_targets cpu_cplx_MP" + fi + fi +fi +if [[ $build_cpu_gpu == "GPU" ]] || [[ $build_cpu_gpu == "ALL" ]]; then + if (( $real_variants == 1 )); then + if (( $full_precision == 1 )); then + build_targets="$build_targets gpu_real" + fi + if (( $mixed_precision == 1 )); then + build_targets="$build_targets gpu_real_MP" + fi + fi + if (( $complex_variants == 1 )); then + if (( $full_precision == 1 )); then + build_targets="$build_targets gpu_cplx" + fi + if (( $mixed_precision == 1 )); then + build_targets="$build_targets gpu_cplx_MP" + fi + fi fi -cd .. +######################################### +## Load required modules ## +######################################### + +module load PrgEnv-gnu +module load cray-libsci +CRAY_LIBSCI_LIB=$CRAY_LIBSCI_PREFIX_DIR/lib/libsci_gnu_mp.so +module unload PrgEnv-gnu +module load craype cray-mpich +module load cray-fftw +module load cray-hdf5-parallel +module load cmake +export BOOST_ROOT=/global/common/software/m2113/opt/boost/1_82_0 + +TYPE=Release +Machine=perlmutter + +for name in $build_targets; do + + CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=$TYPE -DBLAS_LIBRARIES=$CRAY_LIBSCI_LIB -DPython3_EXECUTABLE=$python_executable" + + if [[ $name == *"cplx"* ]]; then + CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_COMPLEX=ON" + fi + + if [[ $name == *"_MP"* ]]; then + CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_MIXED_PRECISION=ON" + fi + + if [[ $name == *"gpu"* ]]; then + Compiler=Clang21 + CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_GPU_ARCHS=sm_80" + echo -e "\n=---------------------------------------------------------------------------------=\n" + reload_needed=1 + gpu_mod_check="$(module list gpu/1.0 2>&1)" + for line in $gpu_mod_check; do + if [[ $line == "None" ]]; then + echo -e "Required Modules already loaded.\n" + reload_needed=0 + fi + done + + if [[ $reload_needed == 1 ]]; then + echo "Loading the following modules:" + echo " - gpu/1.0" + echo " - PrgEnv-llvm" + echo " - llvm/21.1.4" + echo " - openmpi/5.0.7" + echo + + module load gpu/1.0 + module load PrgEnv-llvm + module load llvm/21.1.4 + module load openmpi/5.0.7 + fi + + C_compiler=`which mpicc` + CXX_compiler=`which mpicxx` + export MPICH_CC=$C_compiler + export MPICH_CXX=$CXX_compiler + + echo -e "\n=---------------------------------------------------------------------------------=\n" + echo -e "Clang version information:\n" + echo "$ clang -v" + clang -v + echo -e "\n=---------------------------------------------------------------------------------=\n" + else + Compiler=GCC + echo -e "\n=---------------------------------------------------------------------------------=\n" + + reload_needed=1 + cpu_mod_check="$(module list cpu/1.0 2>&1)" + for line in $cpu_mod_check; do + if [[ $line == "None" ]]; then + echo -e "Required Modules already loaded.\n" + reload_needed=0 + fi + done + + if [[ $reload_needed == 1 ]]; then + echo Loading the following modules: + echo " - cpu/1.0" + echo " - PrgEnv-gnu" + echo " - craype" + echo " - cray-mpich" + echo + + module load cpu/1.0 + module load PrgEnv-gnu + module load craype cray-mpich + fi + C_compiler=`which cc` + CXX_compiler=`which CC` + fi + + if [[ -v qe_bin_dir ]]; then + CMAKE_FLAGS="$CMAKE_FLAGS -DQE_BIN=$qe_bin_dir" + fi + + folder=build_${Machine}_${Compiler}_${name} + if [[ -v install_dir ]]; then + build_dir="$install_dir/$folder" + CMAKE_FLAGS="$CMAKE_FLAGS -DCMAKE_INSTALL_PREFIX=$build_dir" + else + build_dir=$folder + fi + + echo -e "=---------------------------------------------------------------------------------=" + echo -e "\nUsing flags:" + for flag in $CMAKE_FLAGS; do + echo " $flag" + done + echo " -DCMAKE_C_COMPILER=$C_compiler" + echo " -DCMAKE_CXX_COMPILER=$CXX_compiler" + echo " -S $source_dir" + + echo -e "\nInstalling to $build_dir\n" + echo -e "=---------------------------------------------------------------------------------=\n" + + if [ ! -d $build_dir ]; then + mkdir $build_dir + fi + cd $build_dir + + if [ ! -f CMakeCache.txt ] ; then + echo -e "Generating project build system...\n" + cmake $CMAKE_FLAGS -DCMAKE_C_COMPILER=$C_compiler -DCMAKE_CXX_COMPILER=$CXX_compiler -S $source_dir + fi + + echo "Building with the following command:" + echo -e " $ cmake --build . --parallel $num_jobs\n" + cmake --build . --parallel $num_jobs + + cd $source_dir + + echo -e "Done building configuration $folder\n" + echo -e "=---------------------------------------------------------------------------------=\n" -echo done + +echo -e "Finished building all variants!" diff --git a/docs/LCAO.rst b/docs/LCAO.rst index d10633c591..d40d0a3969 100644 --- a/docs/LCAO.rst +++ b/docs/LCAO.rst @@ -75,7 +75,7 @@ wavefunction can be generated according to the following example for a supertwist shifted away from :math:`\Gamma`, leading to a complex wavefunction. -.. code-block:: +.. code-block:: python :caption: Example PySCF input for single k-point calculation for a :math:`2 \times 1 \times 1` carbon supercell. :name: Listing 48 @@ -127,7 +127,7 @@ wavefunction. Note that the last three lines of the file -:: +.. code-block:: python title="C_diamond-tiled-cplx" from PyscfToQmcpack import savetoqmcpack @@ -153,7 +153,7 @@ https://github.com/QMCPACK/qmcpack_workshop_2019 under For the converter in the script to be called properly, you need to specify the path to the file in your PYTHONPATH such as -:: +.. code-block:: bash export PYTHONPATH=QMCPACK_PATH/src/QMCTools:$PYTHONPATH @@ -171,7 +171,7 @@ further modification. Running convert4qmc will generate 3 input files: -.. code-block:: +.. code-block:: xml :caption: C_diamond-tiled-cplx.structure.xml. This file contains the geometry of the system. :name: Listing 49 @@ -216,7 +216,7 @@ As one can see, for both examples, the two-atom primitive cell has been expanded to contain four atoms in a :math:`2 \times 1 \times 1` carbon cell. -.. code-block:: +.. code-block:: xml :caption: C_diamond-tiled-cplx.wfj.xml. This file contains the trial wavefunction. :name: Listing 50 diff --git a/docs/additional_tools.rst b/docs/additional_tools.rst index cbefd8e04d..22c7ab1dd9 100644 --- a/docs/additional_tools.rst +++ b/docs/additional_tools.rst @@ -177,7 +177,7 @@ prefix ``Mysim`` and output files will be the user to modify the ECP name to match the one used to generate the wavefunction. - :: + .. code-block:: xml @@ -211,7 +211,7 @@ prefix ``Mysim`` and output files will be minimum number of blocks to reproduce the HF/DFT energy used to generate the trial wavefunction. - :: + .. code-block:: xml @@ -230,7 +230,7 @@ prefix ``Mysim`` and output files will be system; however, they need to be updated and optimized for each system. The initial values might only be suitable for a small molecule. - :: + .. code-block:: xml @@ -369,7 +369,7 @@ Command line options This option is to be used when a multideterminant expansion (mainly a CI expansion) is present in an HDF5 file. The trial wavefunction file will not display the full list of multideterminants and will add a path to the HDF5 file as follows (full example for the C2 molecule in qmcpack/tests/molecules/C2_pp). - :: + .. code-block:: xml @@ -404,7 +404,7 @@ Command line options This option generates the ``*.orbs.h5`` HDF5 file containing the basis set and the orbital coefficients. If the wavefunction contains a multideterminant expansion from QP2, it will also be stored in this file. This option minimizes the size of the ``*.wfj.xml`` file, which points to the HDF file, as in the following example: - :: + .. code-block:: xml @@ -451,7 +451,7 @@ Command line options et al. :cite:`Ma2005` When this option is present, the wavefunction file has a new set of tags: - :: + .. code-block:: xml qmcsystem> @@ -465,7 +465,7 @@ Command line options In the “orbitals“ section of the wavefunction file, a new tag “cuspInfo” will be added for orbitals spin-up and orbitals spin-down: - :: + .. code-block:: xml @@ -505,7 +505,7 @@ Command line options Although similar to **-psi_tag**, this is used for the type of ions. - :: + .. code-block:: xml @@ -609,7 +609,7 @@ Supported codes PySCF script, this path must be added to the PYTHONPATH environment variable. For the bash shell, this can be done as follows: - :: + .. code-block:: bash export PYTHONPATH=/PATH_TO_QMCPACK/qmcpack/src/QMCTools:\$PYTHONPATH @@ -617,7 +617,7 @@ Supported codes Copy and paste the following code in a file named LiH.py. - :: + .. code-block:: python #! /usr/bin/env python3 from pyscf import gto, scf, df @@ -989,7 +989,7 @@ The QMC code CASINO also makes available its pseudopotentials available at the w QMCPACK can directly read in the CASINO-formated pseudopotential (``pp.data``), but four parameters found in the pseudopotential summary file must be specified in the pseudo element (``l-local``, ``lmax``, ``nrule``, ``cutoff``)[see :ref:`nlpp` for details]: -.. code-block:: +.. code-block:: xml :caption: XML syntax to use CASINO-formatted pseudopotentials in QMCPACK :name: Listing 73 @@ -1018,7 +1018,7 @@ into optimization, VMC, or DMC runs, as it is a valid block. As an example, the following code generates a random walker configuration and compares the trial wave function ratio computed in two different ways: -.. code-block:: +.. code-block:: xml :caption: The following executes the wavefunction ratio test in "wftester" :name: Listing 74 @@ -1030,7 +1030,7 @@ Here's a summary of some of the tests provided: - Ratio Test. Invoked with - :: + .. code-block:: xml yes @@ -1039,7 +1039,7 @@ Here's a summary of some of the tests provided: - Clone Test. Invoked with - :: + .. code-block:: xml yes @@ -1048,7 +1048,7 @@ Here's a summary of some of the tests provided: - Elocal Test. Invoked with - :: + .. code-block:: xml yes @@ -1058,9 +1058,9 @@ Here's a summary of some of the tests provided: - Derivative Test. Invoked with - :: + .. code-block:: xml - deriv} + deriv Computes electron gradients, laplacians, and wave function parameter derivatives using implemented calls and compares them to @@ -1068,7 +1068,7 @@ Here's a summary of some of the tests provided: - Ion Gradient Test. Invoked with - :: + .. code-block:: xml ion0 @@ -1077,7 +1077,7 @@ Here's a summary of some of the tests provided: - “Basic Test". Invoked with - :: + .. code-block:: xml yes diff --git a/docs/afqmc.rst b/docs/afqmc.rst index 0ec9ec1243..4733afbaa5 100644 --- a/docs/afqmc.rst +++ b/docs/afqmc.rst @@ -28,7 +28,7 @@ For example, in the example, multiple Hamiltonian objects with different names can be defined. The one actually used in the calculation is the one passed to “execute” as ham. -.. code-block:: +.. code-block:: xml :caption: Sample input file for AFQMC. :name: Listing 51 @@ -820,7 +820,7 @@ The following is a growing list of useful advice for new users, followed by a sa parallel implementation. For large calculations, values between 6–12 for both quantities should be reasonable, depending on architecture. -.. code-block:: +.. code-block:: xml :caption: Example of sections of an AFQMC input file for a large calculation. :name: Listing 56 diff --git a/docs/analyzing.rst b/docs/analyzing.rst index ea810219dd..0ce9ab9684 100644 --- a/docs/analyzing.rst +++ b/docs/analyzing.rst @@ -53,8 +53,11 @@ typing ``qmca`` at the command line with no other inputs (also try -e EQUILIBRATION, --equilibration=EQUILIBRATION Equilibration length in blocks (default=auto). -a, --average Average over files in each series (default=False). + --save_average Save averaged data into scalar.dat files. + (default=False). -w WEIGHTS, --weights=WEIGHTS List of weights for averaging (default=None). + -j JOIN, --join=JOIN Join data for a range of series (default=None). -b, --reblock (pending) Use reblocking to calculate statistics (default=False). -p, --plot Plot quantities vs. series (default=False). @@ -69,7 +72,14 @@ typing ``qmca`` at the command line with no other inputs (also try --noac Alias for --noautocorr (default=False). --sac Show autocorrelation of sample data (default=False). --sv Show variance of sample data (default=False). - -i, --image (pending) Save image files (default=False). + --sort Display output data sorted alphabetically by file name + (default=False). + -i, --image Save plot files (default prefix: qmca_plot). + --image-prefix=BASENAME + Save plot files with basename prefix + (default=None). + --image-format=FORMAT Output format for saved plots: png, pdf, svg, or eps + (default=png). -r, --report (pending) Write a report (default=False). -s, --show_options Print user provided options (default=False). -x, --examples Print examples and exit (default=False). @@ -81,6 +91,17 @@ typing ``qmca`` at the command line with no other inputs (also try Show number of samples needed to maintain error bar on larger system: desired particle number first, current particle number second (default=none) + --fp=PRECISION Sets the floating point precision of displayed + statistical results. Must be a floating point format + string such as 16.8f, 8.6e, or similar (default=none). + --nowarn Suppress warning messages (default=False). + --average_all Average over all files, ignoring differences in path + (default=False). + --twist_info=TWIST_INFO + Use twist weights in twist_info.dat files or not. + Options: "use", "ignore", "require". "use" means use + when present, "ignore" means do not use, "require" + means must be used (default=use). .. _qmca-mean-error: @@ -566,29 +587,59 @@ command line with no other input. This following is a current list: :: Abbreviations and full names for quantities: - ar = AcceptRatio - bc = BlockCPU - bw = BlockWeight - ce = CorrectedEnergy - de = DiffEff - e = LocalEnergy - ee = ElecElec - eff = Efficiency - ii = IonIon - k = Kinetic - kc = KEcorr - l = LocalECP - le2 = LocalEnergy_sq - mpc = MPC - n = NonLocalECP - nw = NumOfWalkers - p = LocalPotential - sw = AvgSentWalkers - te = TrialEnergy - ts = TotalSamples - tt = TotalTime - v = Variance - w = Weight + ar = AcceptRatio + bc = BlockCPU + bw = BlockWeight + ce = CorrectedEnergy + de = DiffEff + de_AB = dLocEne_0_1 + dee_AB = dElecElec_0_1 + dii_AB = dIonIon_0_1 + e = LocalEnergy + e_A = LocEne_0 + e_B = LocEne_1 + ee = ElecElec + ee_A = ElecElec_0 + ee_B = ElecElec_1 + ee_m = ElecElec_m + ee_p = ElecElec_p + eff = Efficiency + ei_A = ElecIon_0 + ei_AB = dElecIon_0_1 + ei_B = ElecIon_1 + el = EnergyEstim__nume_real + fl = Flux + fl_A = Flux_0 + fl_AB = dFlux_0_1 + fl_B = Flux_1 + ii = IonIon + ii_A = IonIon_0 + ii_B = IonIon_1 + k = Kinetic + k_A = Kinetic_0 + k_AB = dKinetic_0_1 + k_B = Kinetic_1 + k_m = Kinetic_m + k_p = Kinetic_p + kc = KEcorr + l = LocalECP + le2 = LocalEnergy_sq + mpc = MPC + n = NonLocalECP + nw = NumOfWalkers + p = LocalPotential + p_A = LocPot_0 + p_AB = dLocPot_0_1 + p_B = LocPot_1 + p_p = LocalPotential_pure + sw = AvgSentWalkers + te = TrialEnergy + ts = TotalSamples + tt = TotalTime + v = Variance + w = Weight + wp_A = wpsi_0 + wp_B = wpsi_1 See the output overview for ``scalar.dat`` (:ref:`scalardat-file`) and ``dmc.dat`` @@ -877,6 +928,27 @@ Plotting a trace of the local energy: >qmca -t -q e *scalar* +Saving a trace plot of the local energy to a PNG file (default prefix: qmca_plot): + +:: + + >qmca -t -q e --image *scalar* + +Saving a trace plot of the local energy to a PNG file with a custom prefix: + +:: + + >qmca -t -q e --image-prefix myrun *scalar* + +Saving a trace plot to a PDF file for publication (vector format): + +:: + + >qmca -t -q e --image-format pdf --image-prefix myrun *scalar* + +PDF, SVG, and EPS output are resolution-independent and better suited to journal +submission than PNG. + Applying an equilibration cutoff to VMC data (series 0): :: diff --git a/docs/developing.rst b/docs/developing.rst index 6802fd0e5a..f60b101df8 100644 --- a/docs/developing.rst +++ b/docs/developing.rst @@ -153,9 +153,10 @@ Type and class names Type and class names should start with a capital letter and have a capital letter for each new word. Underscores (``_``) are not allowed. It's redundant to end these names with ``Type`` or ``_t``. -.. code:: c++ - \\no +.. code:: cpp + + // no using ValueMatrix_t = Matrix; using RealType = double; @@ -185,7 +186,7 @@ Lambda expressions Named lambda expressions follow the naming convention for functions: -:: +.. code:: cpp auto myWhatever = [](int i) { return i + 4; }; @@ -199,7 +200,7 @@ Test case and test names Test code files should be named as follows: -:: +.. code:: cpp class DiracMatrix; //leads to @@ -219,7 +220,7 @@ Use the ``// Comment`` syntax for actual comments. Use -:: +.. code:: cpp /** base class for Single-particle orbital sets * @@ -230,7 +231,7 @@ Use or -:: +.. code:: cpp ///index in the builder list of sposets int builder_index; @@ -245,7 +246,7 @@ File docs Do not put the file name after the ``\file`` Doxygen command. Doxygen will fill it in for the file the tag appears in. -:: +.. code:: cpp /** \file * File level documentation @@ -266,7 +267,7 @@ For function parameters whose type is non-const reference or pointer to non-cons Example: -:: +.. code:: cpp /** Updates foo and computes bar using in_1 .. in_5. * \param[in] in_3 @@ -306,7 +307,7 @@ particularly large changes, commit the formatting changes in a separate pull req Disable the use of clang-format for sections of code that would be more readable when formatted differently, e.g., for matrices or for code blocks where a particular alignment would clearly help readability. -:: +.. code:: cpp // clang-format off Matrix my_matrix = { {1, 2, 3}, @@ -357,7 +358,7 @@ Pointers and references Pointer or reference operators should go with the type. But understand the compiler reads them from right to left. -:: +.. code:: cpp Type* var; Type& var; @@ -370,7 +371,7 @@ Templates The angle brackets of templates should not have any external or internal padding. -:: +.. code:: cpp template class Class1; @@ -389,7 +390,7 @@ Variable declarations and definitions - Avoid declaring multiple variables in the same declaration, especially if they are not fundamental types: - :: + .. code:: cpp int x, y; // Not recommended Matrix a("my-matrix"), b(size); // Not allowed @@ -402,7 +403,7 @@ Variable declarations and definitions - Use the following order for keywords and modifiers in variable declarations: - :: + .. code:: cpp // General type [static] [const/constexpr] Type variable_name; @@ -429,7 +430,7 @@ on it, in which case one parameter per line aligned with the first parameter sho Also include the parameter names in the declaration of a function, that is, -:: +.. code:: cpp // calculates a*b+c double function(double a, double b, double c); @@ -451,7 +452,7 @@ Conditionals Examples: -:: +.. code:: cpp if (condition) statement; @@ -478,7 +479,7 @@ Switch statements should always have a default case. Example: -:: +.. code:: cpp switch (var) { @@ -502,7 +503,7 @@ Loops Examples: -:: +.. code:: cpp for (statement; condition; statement) statement; @@ -537,7 +538,7 @@ Class format Example: -:: +.. code:: cpp class Foo : public Bar { @@ -569,7 +570,7 @@ Constructor initializer lists Examples: -:: +.. code:: cpp // When everything fits on one line: Foo::Foo(int var) : var_(var) @@ -691,7 +692,7 @@ Pre-increment and pre-decrement Use the pre-increment (pre-decrement) operator when a variable is incremented (decremented) and the value of the expression is not used. In particular, use the pre-increment (pre-decrement) operator for loop counters where i is not used: -:: +.. code:: cpp for (int i = 0; i < N; ++i) { @@ -721,7 +722,7 @@ Use of const - Member functions should be specified const whenever possible. - :: + .. code:: cpp // Declaration int computeFoo(int bar, const Matrix& m) @@ -798,7 +799,7 @@ Adding and using timers In your class header file, add ```#include ```. Add a timer enumeration and define the timer names in the header file or preferably cpp file. For example, put the following under "protected/private" -:: +.. code:: cpp enum PSTimers { @@ -812,7 +813,7 @@ header file or preferably cpp file. For example, put the following under "protec Initialize timers in the constructor: -:: +.. code:: cpp # if you have many timers; const TimerNameList_t @@ -827,7 +828,7 @@ Initialize timers in the constructor: Finally, there are two ways of using the timers. Using the ScopedTimer is required when possible. -:: +.. code:: cpp // RAII pattern { @@ -976,7 +977,7 @@ interface may change to use functions to set and retrieve positions so the SoA transformation of the particle data can happen automatically. For now, it is crucial to call ``P.update()`` to populate ``RSoA`` anytime ``P.R`` is changed. Otherwise, the distance tables associated with ``R`` will be uninitialized or out-of-date. -:: +.. code:: cpp const SimulationCell sc; ParticleSet elec(sc), ions(sc); @@ -1037,7 +1038,7 @@ Looping over particles Some sample code on how to loop over all the particles in an electron-ion distance table: -:: +.. code:: cpp // d_table is an electron-ion distance table @@ -1057,7 +1058,7 @@ out of the loop. An example of the first approach is -:: +.. code:: cpp // P is a ParticleSet @@ -1069,7 +1070,7 @@ An example of the first approach is An example of the second approach is -:: +.. code:: cpp // P is a ParticleSet assert(P.IsGrouped == true); // ensure particles are grouped @@ -1227,7 +1228,7 @@ For particle-by-particle moves, each timestep advance The following example shows part of an input block for VMC with all-electron moves and drift. -:: +.. code:: xml yes @@ -1244,7 +1245,7 @@ To get the electron-ion distances, add the ion ``ParticleSet`` using ``addTable`` and save the returned index. Use that index to get the ion-electron distance table. -:: +.. code:: cpp const int ei_id = elecs.addTable(ions); // in the constructor only const auto& ei_table = elecs.getDistTable(ei_id); // when consuming a distance table @@ -1491,7 +1492,7 @@ value of the determinant is stored during the inversion of the matrix :math:`M` (``cgetrf``\ :math:`\rightarrow`\ ``cgetri``). Suppose :math:`M=LU`, then :math:`S=\prod\limits_{i=1}^N L_{ii} U_{ii}`. -:: +.. code:: cpp // In DiracDeterminantWithBackflow::evaluateLog(P,G,L) Phi->evaluate(BFTrans->QP, FirstIndex, LastIndex, psiM,dpsiM,grad_grad_psiM); @@ -1557,7 +1558,7 @@ from the notations of ref. :cite:`Kwon1993backflow`. This name change is intended to help the reader associate M with the QMCPACK variable ``psiM``. -:: +.. code:: cpp // In DiracDeterminantWithBackflow::evaluateLog(P,G,L) for(int i=0; i @@ -1943,7 +1944,7 @@ Notice that a local reference ``tpset`` to the target particle set ``P`` is save Now, head over to HamiltonianFactory and instantiate this observable if an XML node is found requesting it. Look for "gofr" in HamiltonianFactory.cpp, for example, and follow the if block. -:: +.. code:: cpp // In HamiltonianFactory.cpp #include @@ -1961,7 +1962,7 @@ Evaluate The evaluate() method is where we perform the calculation of the desired observable. In a first iteration, we will simply hard-code the name and mass of the particles. -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp #include // laplaician() defined here @@ -1998,7 +1999,7 @@ kinetic energy of the up electron (group=“u") or the down electron (group=“d"). This is easily achievable using the OhmmsAttributeSet class, -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp #include @@ -2020,7 +2021,7 @@ class, where we may keep "group" and "minus\_over\_2m" as local variables to our specific class. -:: +.. code:: cpp // In SpeciesKineticEnergy.h private: @@ -2039,7 +2040,7 @@ Make sure the sum of the “ukinetic" and “dkinetic" columns is For easy reference, a summary of the complete list of changes follows: -:: +.. code:: cpp // In HamiltonianFactory.cpp #include "QMCHamiltonians/SpeciesKineticEnergy.h" @@ -2050,7 +2051,7 @@ For easy reference, a summary of the complete list of changes follows: targetH->addOperator(apot,potName,false); } -:: +.. code:: cpp // In SpeciesKineticEnergy.h #include @@ -2092,7 +2093,7 @@ For easy reference, a summary of the complete list of changes follows: } // namespace qmcplusplus #endif -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp #include @@ -2148,7 +2149,7 @@ Multiple scalars It is fairly straightforward to create more than one column in the ``scalar.dat`` file with a single observable class. For example, if we want a single SpeciesKineticEnergy estimator to simultaneously record the kinetic energies of all species in the target particle set, we only have to write two new methods: addObservables() and setObservables(), then tweak the behavior of evaluate(). First, we will have to override the default behavior of addObservables() to make room for more than one column in the ``scalar.dat`` file as follows, -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp void SpeciesKineticEnergy::addObservables(PropertySetType& plist, BufferType& collectables) @@ -2164,7 +2165,7 @@ where “num_species” and “species_name” can be local variables initialized in the constructor. We should also initialize some local arrays to hold temporary data. -:: +.. code:: cpp // In SpeciesKineticEnergy.h private: @@ -2191,7 +2192,7 @@ arrays to hold temporary data. Next, we need to override the default behavior of ``setObservables()`` to transfer multiple values to the property list kept by the main particle set, which eventually goes into the ``scalar.dat`` file. -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp void SpeciesKineticEnergy::setObservables(PropertySetType& plist) @@ -2202,7 +2203,7 @@ Next, we need to override the default behavior of ``setObservables()`` to transf Finally, we need to change the behavior of evaluate() to fill the local vector “species_kinetic” with appropriate observable values. -:: +.. code:: cpp SpeciesKineticEnergy::Return_t SpeciesKineticEnergy::evaluate(ParticleSet& P) { @@ -2226,7 +2227,7 @@ HDF5 output If we desire an observable that will output hundreds of scalars per simulation step (e.g., SkEstimator), then it is preferred to output to the ``stat.h5`` file instead of the ``scalar.dat`` file for better organization. A large chunk of data to be registered in the ``stat.h5`` file is called a "Collectable" in QMCPACK. In particular, if a OperatorBase object is initialized with ``UpdateMode.set(COLLECTABLE,1)``, then the "Collectables" object carried by the main particle set will be processed and written to the ``stat.h5`` file, where "UpdateMode" is a bit set (i.e., a collection of flags) with the following enumeration: -:: +.. code:: cpp // In OperatorBase.h ///enum for UpdateMode @@ -2241,7 +2242,7 @@ If we desire an observable that will output hundreds of scalars per simulation s As a simple example, to put the two columns we produced in the previous section into the ``stat.h5`` file, we will first need to declare that our observable uses "Collectables." -:: +.. code:: cpp // In constructor add: hdf5_out = true; @@ -2249,7 +2250,7 @@ As a simple example, to put the two columns we produced in the previous section Then make some room in the "Collectables" object carried by the target particle set. -:: +.. code:: cpp // In addObservables(PropertySetType& plist, BufferType& collectables) add: if (hdf5_out) @@ -2261,7 +2262,7 @@ Then make some room in the "Collectables" object carried by the target particle Next, make some room in the ``stat.h5`` file by overriding the registerCollectables() method. -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp void SpeciesKineticEnergy::registerCollectables(std::vector& h5desc, hid_t gid) const @@ -2278,7 +2279,7 @@ Next, make some room in the ``stat.h5`` file by overriding the registerCollectab Finally, edit evaluate() to use the space in the "Collectables" object. -:: +.. code:: cpp // In SpeciesKineticEnergy.cpp SpeciesKineticEnergy::Return_t SpeciesKineticEnergy::evaluate(ParticleSet& P) @@ -2393,7 +2394,7 @@ Collect stage File output is performed by the master ``EstimatorManager`` owned by ``QMCDriver``. The first 8+ entries in ``EstimatorManagerBase::AverageCache`` will be written to ``scalar.dat``. The remaining entries in ``AverageCache`` will be written to ``stat.h5``. File writing is triggered by ``EstimatorManagerBase`` ``::collectBlockAverages`` inside ``EstimatorManagerBase::stopBlock``. -:: +.. code:: cpp // In EstimatorManagerBase.cpp::collectBlockAverages if(Archive) @@ -2412,7 +2413,7 @@ File output is performed by the master ``EstimatorManager`` owned by ``QMCDriver ``EstimatorManagerBase::collectBlockAverages`` is triggered from the master-thread estimator via either ``stopBlock(std::vector)`` or ``stopBlock(RealType, true)``. Notice that file writing is NOT triggered by the slave-thread estimator method ``stopBlock(RealType, false)``. -:: +.. code:: cpp // In EstimatorManagerBase.cpp void EstimatorManagerBase::stopBlock(RealType accept, bool collectall) @@ -2431,7 +2432,7 @@ File output is performed by the master ``EstimatorManager`` owned by ``QMCDriver collectBlockAverages(1); } -:: +.. code:: cpp // In ScalarEstimatorBase.h template @@ -2466,7 +2467,7 @@ should unload a subset of walkers. Thus, the slave estimator should call ``SimpleFixedNodeBranch::myEstimator``, should unload data from the entire walker ensemble. This is achieved by calling ``accumulate(W)``. -:: +.. code:: cpp void EstimatorManagerBase::accumulate(MCWalkerConfiguration& W) { // intended to be called by master estimator only @@ -2478,7 +2479,7 @@ entire walker ensemble. This is achieved by calling ``accumulate(W)``. Collectables->accumulate_all(W.Collectables,1.0); } -:: +.. code:: cpp void EstimatorManagerBase::accumulate(MCWalkerConfiguration& W , MCWalkerConfiguration::iterator it @@ -2492,7 +2493,7 @@ entire walker ensemble. This is achieved by calling ``accumulate(W)``. Collectables->accumulate_all(W.Collectables,1.0); } -:: +.. code:: cpp // In LocalEnergyEstimator.h inline void accumulate(const Walker_t& awalker, RealType wgt) @@ -2507,7 +2508,7 @@ entire walker ensemble. This is achieved by calling ``accumulate(W)``. scalars[target](ePtr[source],wwght); } -:: +.. code:: cpp // In CollectablesEstimator.h inline void accumulate_all(const MCWalkerConfiguration::Buffer_t& data, RealType wgt) @@ -2528,7 +2529,7 @@ Load ensemble stage ``::KineticEnergy``, and ``::Observables`` must be properly populated at the end of the evaluate stage. -:: +.. code:: cpp // In QMCHamiltonian.h template @@ -2552,7 +2553,7 @@ Evaluate stage ``QMCHamiltonian::evaluate`` and ``QMCHamiltonian::`` | ``auxHevaluate``. -:: +.. code:: cpp // In QMCHamiltonian.cpp QMCHamiltonian::Return_t @@ -2577,7 +2578,7 @@ Evaluate stage return LocalEnergy; } -:: +.. code:: cpp // In QMCHamiltonian.cpp void QMCHamiltonian::auxHevaluate(ParticleSet& P, Walker_t& ThisWalker) @@ -2603,7 +2604,7 @@ Estimator use cases VMCSingleOMP pseudo code ^^^^^^^^^^^^^^^^^^^^^^^^ -:: +.. code:: cpp bool VMCSingleOMP::run() { @@ -2634,7 +2635,7 @@ VMCSingleOMP pseudo code DMCOMP pseudo code ^^^^^^^^^^^^^^^^^^^ -:: +.. code:: cpp bool DMCOMP::run() { diff --git a/docs/hamiltonianobservable.rst b/docs/hamiltonianobservable.rst index 601afcf161..eba6e6e0b1 100644 --- a/docs/hamiltonianobservable.rst +++ b/docs/hamiltonianobservable.rst @@ -68,7 +68,7 @@ Additional information: one hamiltonian component or observable requires the detailed knowledge of the wavefunction that it operates on. If the specified value is not an empty string, it must match the ``name`` attribute of a ``wavefunction`` xml node. -.. code-block:: +.. code-block:: xml :caption: All electron Hamiltonian XML element. :name: Listing 14 @@ -79,7 +79,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: Pseudopotential Hamiltonian XML element. :name: Listing 15 @@ -230,19 +230,19 @@ Additional information: - **gpu**: When not specified, use the ``gpu`` attribute of ``particleset``. -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for Coulomb interaction between electrons. :name: Listing 16 -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for Coulomb interaction between electrons and ions (all-electron only). :name: Listing 17 -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for Coulomb interaction between ions. :name: Listing 18 @@ -380,13 +380,13 @@ Additional information: the structure of the Slater-Jastrow wave function in order to analytically perform the spin integral. -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for pseudopotential electron-ion interaction (psf files). :name: Listing 19 -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for pseudopotential electron-ion interaction (xml files). If SOC terms present in xml, they are added to local energy :name: Listing 20 @@ -395,7 +395,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for pseudopotential to accumulate the spin-orbit energy, but do not include in local energy :name: Listing 21 @@ -436,7 +436,7 @@ attributes: | ``l-local``:math:`^o` | integer | | | Override local channel | +-----------------------------------+--------------+-----------------+-------------+---------------------------+ -.. code-block:: +.. code-block:: xml :caption: QMCPXML element for pseudopotential of single ionic species. :name: Listing 21b @@ -491,7 +491,7 @@ Remarks: - **Developer note:** Currently the ``name`` attribute for the MPC interaction is ignored. The name is always reset to ``MPC``. -.. code-block:: +.. code-block:: xml :caption: MPC for finite-size postcorrection. :name: Listing 22 @@ -597,7 +597,7 @@ attributes: | ``source``:math:`^o` | text | ``particleset.name`` | e | Identify quantum particles | +-----------------------+--------------+------------------------+-------------+----------------------------+ -.. code-block:: +.. code-block:: xml :caption: "Chiesa" kinetic energy finite-size postcorrection. :name: Listing 23 @@ -692,7 +692,7 @@ Additional information: the cell, and hence the density grid, is defined from :math:`0` to :math:`L`). -.. code-block:: +.. code-block:: xml :caption: QMCPXML,caption=Density estimator (uniform grid). :name: Listing 24 @@ -781,7 +781,7 @@ Additional information: not specified. Simultaneous use of ``corner`` and ``center`` will cause QMCPACK to abort. -.. code-block:: +.. code-block:: xml :caption: Spin density estimator (uniform grid). :name: Listing 25 @@ -789,7 +789,7 @@ Additional information: 40 40 40 -.. code-block:: +.. code-block:: xml :caption: Spin density estimator (uniform grid centered about origin). :name: Listing 26 @@ -911,7 +911,7 @@ Additional information: Post-processing tools are provided in Nexus. -.. code-block:: +.. code-block:: xml :caption: Magnetization density estimator (uniform grid). :name: Listing 27 @@ -1011,13 +1011,13 @@ Additional information: ``gofr_e_0_0``, ``gofr_e_0_1``, and ``gofr_e_1_1`` for up-up, up-down, and down-down correlations, respectively. -.. code-block:: +.. code-block:: xml :caption: Pair correlation function estimator element. :name: Listing 28 -.. code-block:: +.. code-block:: xml :caption: Pair correlation function estimator element with additional electron-ion correlations. :name: Listing 29 @@ -1108,13 +1108,13 @@ Additional information: ``gofr_e_0_0``, ``gofr_e_0_1``, and ``gofr_e_1_1`` for up-up, up-down, and down-down correlations, respectively. -.. code-block:: +.. code-block:: xml :caption: Pair correlation function estimator element. :name: Listing PCorr 1 -.. code-block:: +.. code-block:: xml :caption: Pair correlation function estimator element with additional electron-ion correlations. :name: Listing PCorr 2 @@ -1181,7 +1181,7 @@ Additional information: electronic density, thus meaning it will not accurately measure the electron-electron density response. -.. code-block:: +.. code-block:: xml :caption: Static structure factor estimator element. :name: Listing 30 @@ -1241,7 +1241,7 @@ Additional information: electronic density, thus meaning it wil not accurately measure the electron-electron density response. -.. code-block:: +.. code-block:: xml :caption: SkAll estimator element. :name: Listing 31 @@ -1276,7 +1276,7 @@ attributes: | ``hdf5``:math:`^o` | boolean | yes/no | no | Output to ``stat.h5`` (yes) | +---------------------+--------------+----------------+-------------+-----------------------------+ -.. code-block:: +.. code-block:: xml :caption: Species kinetic energy estimator element. :name: Listing 32 @@ -1337,7 +1337,7 @@ Additional information: - ``hdf5``: Used to record particle-resolved distances in the h5 file if ``gdf5=yes``. -.. code-block:: +.. code-block:: xml :caption: Lattice deviation estimator element. :name: Listing 33 @@ -1442,7 +1442,7 @@ Additional information: ``name``. - **Important:** in order for the estimator to work, a traces XML input element () must appear following the element and prior to any element. -.. code-block:: +.. code-block:: xml :caption: Energy density estimator accumulated on a :math:`20 \times 10 \times 10` grid over the simulation cell. :name: Listing 34 @@ -1455,7 +1455,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: Energy density estimator accumulated within spheres of radius 6.9 Bohr centered on the first and second atoms in the ion0 particleset. :name: Listing 35 @@ -1479,7 +1479,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: Energy density estimator accumulated within Voronoi polyhedra centered on the ions. :name: Listing 36 @@ -1855,7 +1855,7 @@ Additional information: any detail here; the interested reader is referred to :cite:`Krogel2014`. -.. code-block:: +.. code-block:: xml :caption: One body density matrix with uniform grid integration. :name: Listing 37 @@ -1868,7 +1868,7 @@ Additional information: 0 0 0 -.. code-block:: +.. code-block:: xml :caption: One body density matrix with uniform sampling. :name: Listing 38 @@ -1881,7 +1881,7 @@ Additional information: 0 0 0 -.. code-block:: +.. code-block:: xml :caption: One body density matrix with density sampling. :name: Listing 39 @@ -1894,7 +1894,7 @@ Additional information: no -.. code-block:: +.. code-block:: xml :caption: Example ``sposet`` initialization for density matrix use. Occupied and virtual orbital sets are created separately, then joined (``basis="spo_u spo_uv"``). :name: Listing 40 @@ -1904,7 +1904,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: Example ``sposet`` initialization for density matrix use. Density matrix orbital basis created separately (``basis="dm_basis"``). :name: Listing 41 @@ -2019,7 +2019,7 @@ Additional information: The following is an example use case. -:: +.. code-block:: xml ... @@ -2168,7 +2168,7 @@ Additional information: The following is an example use case. -:: +.. code-block:: xml @@ -2216,7 +2216,7 @@ Additional information: The following is an example use case. -:: +.. code-block:: xml ... diff --git a/docs/input_overview.rst b/docs/input_overview.rst index 17e77bd883..107ac76e22 100644 --- a/docs/input_overview.rst +++ b/docs/input_overview.rst @@ -23,7 +23,7 @@ QMCPACK uses XML to represent structured data in its input file. Instead of tex QMCPACK input looks like -:: +.. code-block:: xml @@ -38,7 +38,7 @@ XML elements start with ````, end with ``}``, and c The overall structure of the input file reflects different aspects of the QMC simulation: the simulation cell, particles, trial wavefunction, Hamiltonian, and QMC run parameters. A condensed version of the actual input file is shown as follows: -:: +.. code-block:: xml @@ -131,7 +131,7 @@ Random number initialization The random number generator state is initialized from the ``random`` element using the ``seed`` attribute: -:: +.. code-block:: xml diff --git a/docs/installation.rst b/docs/installation.rst index e6413d6a3a..5b553348e8 100644 --- a/docs/installation.rst +++ b/docs/installation.rst @@ -145,30 +145,34 @@ unsupported and untested by the developers although they may still work. Many of the utilities provided with QMCPACK require Python (v3). The numpy and matplotlib libraries are required for full functionality. +.. note:: + + We additionally recommend installing ``pytest`` for testing Python code, such as that in Nexus, however this is not a requirement for QMCPACK. + Nightly testing currently includes at least the following software versions: * Compilers - * Clang/LLVM 20.1.4 - * GCC 14.2.0, 12.4.0 + * Clang/LLVM 22.1.1 + * GCC 15.2.0, 13.4.0 * OneAPI 2025.3 -* Boost 1.88.0, 1.82.0 +* Boost 1.90.0, 1.84.0 * HDF5 1.14.5 * FFTW 3.3.10 -* CMake 3.31.6 -* OpenMPI 5.0.6 -* CUDA 12.6 -* ROCm 6.4.0 -* Python 3.13.2 -* NumPy 2.2.5 +* CMake 4.2.3, 3.27.9 +* OpenMPI 5.0.10 +* CUDA 12.9 +* ROCm 7.0.1 +* Python 3.14.2 +* NumPy 2.3.5 For GPU acceleration on NVIDIA GPUs we test LLVM with CUDA using the above versions. On AMD GPUs we support using the latest ROCm version and its matching amdclang compiler, as listed above. On Intel GPUs we test the up-to-date OneAPI release. GitHub Actions-based tests include additional version combinations from within our two-year support window. -Workflow tests are currently performed with Quantum ESPRESSO v7.4.1 and PySCF v2.9.0. These check trial wavefunction generation and +Workflow tests are currently performed with Quantum ESPRESSO v7.5 and PySCF v2.13.0. These check trial wavefunction generation and conversion through to actual QMC runs. C++ 17 standard library @@ -450,7 +454,7 @@ See :ref:`Sanitizer-Libraries` for more information. :: ENABLE_GCOV OFF(default)/ON, build with C++ source code line coverage measurement using gcov - ENABLE_PYCOV OFF(default)/ON, build with Python source code line coverage measurement using coverage.py + ENABLE_PYCOV OFF(default)/ON, build with Python source code line coverage measurement using coverage.py and/or pytest Installation from CMake @@ -896,7 +900,7 @@ Job script example with one MPI rank per GPU. Frontier is configured in low oper cores are not available on each node by default. i.e. We use 7 OpenMP CPU threads per MPI rank. The part of the job script that makes specific modules available is copied directly from the build script used above. -:: +.. code-block:: bash #!/bin/bash #SBATCH -A MAT151 @@ -948,7 +952,7 @@ Installing on systems with ARMv8-based processors The following build recipe was verified using the 'Arm Compiler for HPC' on the ANL JLSE Comanche system with Cavium ThunderX2 processors on November 6, 2018. -:: +.. code-block:: bash # load armclang compiler module load Generic-AArch64/RHEL/7/arm-hpc-compiler/18.4 @@ -960,7 +964,7 @@ The following build recipe was verified using the 'Arm Compiler for HPC' on the Then using the following command: -:: +.. code-block:: bash mkdir build_armclang cd build_armclang diff --git a/docs/intro_wavefunction.rst b/docs/intro_wavefunction.rst index 84d218c81f..907304591e 100644 --- a/docs/intro_wavefunction.rst +++ b/docs/intro_wavefunction.rst @@ -39,7 +39,7 @@ where :math:`\textit{A}(\vec{r})` is one of the antisymmetric functions: (1) Slater determinant, (2) multislater determinant, or (3) pfaffian and :math:`\textit{J}_k` is any of the Jastrow functions (described in :ref:`jastrow`). The antisymmetric functions are built from a set of single particle orbitals (SPO) ``(sposet)``. QMCPACK implements four different types of ``sposet``, described in the following section. Each ``sposet`` is designed for a different type of calculation, so their definition and generation varies accordingly. -.. code-block:: +.. code-block:: xml :caption: wavefunction XML element skeleton. :name: wavefunction.skeleton.xml @@ -78,7 +78,7 @@ QMCPACK supports a range of SPOSet types: sposet_collection input style ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -.. code-block:: +.. code-block:: xml :caption: SPO XML element framework. :name: spo.collection.xml @@ -120,7 +120,7 @@ SPOSet construction related details out of ``determinantset``. This revised specification keeps the basis set details separate from information about the determinants. -.. code-block:: +.. code-block:: xml :caption: Deprecated input style. :name: spo.singledet.old.xml @@ -137,7 +137,7 @@ determinants. After updating the input style. -.. code-block:: +.. code-block:: xml :caption: Updated input style. :name: spo.singledet.xml @@ -216,7 +216,7 @@ OpenMP/MPI hybrid QMC. The input XML block for the spline SPOs is given in :ref:`spline.spo.xml`. A list of options is given in :numref:`table3`. -.. code-block:: +.. code-block:: xml :caption: Spline SPO XML element :name: spline.spo.xml @@ -344,7 +344,7 @@ In this section we describe the input sections of ``sposet_collection`` for the Here is an :ref:`example ` of single determinant with LCAO. The input sections for multideterminant trial wavefunctions are described in :ref:`multideterminants`. -.. code-block:: +.. code-block:: xml :caption: ``slaterdeterminant`` with an LCAO ``sposet_collection`` example :name: spo.singledet.lcao.xml @@ -373,7 +373,7 @@ The input sections for multideterminant trial wavefunctions are described in :re Here is the :ref:`basic structure ` for LCAO ``sposet_collection`` input block. A list of options for ``sposet_collection`` is given in :numref:`table4`. -.. code-block:: +.. code-block:: xml :caption: Basic input block for ``sposet_collection`` for LCAO. :name: spo.lcao.xml @@ -439,7 +439,7 @@ Attribute: - cuspCorrection Enable (disable) use of the cusp correction algorithm (CASINO REFERENCE) for a ``basisset`` built with GTO functions. The algorithm is implemented as described in (CASINO REFERENCE) and works only with transform="yes" and an input GTO basis set. No further input is needed. -.. code-block:: +.. code-block:: xml :caption: Basic input block for ``basisset``. :name: Listing 4 @@ -608,7 +608,7 @@ Orbitals in region C are computed as the regular B-spline basis described in :re To enable hybrid orbital representation, the input XML needs to see the tag ``hybridrep="yes"`` shown in :ref:`Listing 6 `. -.. code-block:: +.. code-block:: xml :caption: Hybrid orbital representation input example. :name: Listing 6 @@ -620,7 +620,7 @@ To enable hybrid orbital representation, the input XML needs to see the tag ``hy Second, the information describing the atomic regions is required in the particle set, shown in :ref:`Listing 7 `. -.. code-block:: +.. code-block:: xml :caption: particleset elements for ions with information needed by hybrid orbital representation. :name: Listing 7 @@ -682,7 +682,7 @@ The lowest-energy plane-wave states compatible with the boundary condition are o This following example can also be used for Helium simulations by specifying the proper pair interaction in the Hamiltonian section and using a bosonic wavefunction. -.. code-block:: +.. code-block:: xml :caption: 2D Fermi liquid example: particle specification :name: Listing 8 @@ -702,7 +702,7 @@ proper pair interaction in the Hamiltonian section and using a bosonic wavefunct -.. code-block:: +.. code-block:: xml :caption: 2D Fermi liquid example (Slater Jastrow wavefunction) :name: Listing 9 @@ -766,7 +766,7 @@ Attribute: .. centered:: Table 2 Options for the ``slaterdeterminant`` XML-block. -.. code-block:: +.. code-block:: xml :caption: Slaterdeterminant set XML element. :name: Listing 1 @@ -855,7 +855,7 @@ Additional information: - When the multideterminant wavefunction is read from an HDF5 file in the ``detlist`` child, the HDF5 dataset must use 64 bit unsigned integers to represent the determinants. The ``utils/determinants_tools.py`` script described in further detail below will check that the determinants are stored using the correct type and correct files that are storing signed 64 bit integers. -.. code-block:: +.. code-block:: xml :caption: multideterminant set XML element. :name: multideterminant.xml @@ -951,7 +951,7 @@ Attribute: | ``name`` | Text | | | Name of rotated SPOSet | +-----------------+----------+----------------+---------+------------------------------------+ -.. code-block:: +.. code-block:: xml :caption: Orbital Rotation XML element. :name: Listing 1R @@ -1072,7 +1072,7 @@ Example Use Case Having specified the general form, we present a general example of one-body and two-body backflow transformations in a hydrogen-helium mixture. The hydrogen and helium ions have independent backflow transformations, as do the like and unlike-spin two-body terms. One caveat is in order: ionic backflow transformations must be listed in the order they appear in the particle set. If in our example, helium is listed first and hydrogen is listed second, the following example would be correct. However, switching backflow declaration to hydrogen first then helium, will result in an error. Outside of this, declaration of one-body blocks and two-body blocks are not sensitive to ordering. -:: +.. code-block:: xml @@ -1106,7 +1106,7 @@ Having specified the general form, we present a general example of one-body and Currently, backflow works only with single-Slater determinant wavefunctions. When a backflow transformation has been declared, it should be placed within the ```` block, but outside of the ```` blocks, like so: -:: +.. code-block:: xml @@ -1410,7 +1410,7 @@ specified, the default cutoff of the Wigner Seitz cell radius is used; this Jastrow must be used with a 3D periodic system such as a bulk solid. The name of the particleset holding the ionic positions is "i." -:: +.. code-block:: xml @@ -1424,7 +1424,7 @@ the ions is labeled as ion0 rather than "i," as in the other example. Also in t the ion is lithium with a coulomb potential, so the cusp condition is satisfied by setting cusp="d." -:: +.. code-block:: xml @@ -1517,7 +1517,7 @@ Example use case Specify a spin-independent function with independent Jastrow factors for two different species (Li and H). The name of the particleset holding the ionic positions is "i." -:: +.. code-block:: xml @@ -1572,7 +1572,7 @@ will typically be fixed as the desired cusp condition is known. To specify this one-body Jastrow factor, use an input section like the following. -:: +.. code-block:: xml @@ -1762,7 +1762,7 @@ Specify a spin-dependent function with four parameters for each channel. In thi a radius of 4.0 bohr (rather than to the default of the Wigner Seitz cell radius). Also, in this example, the coefficients are set to not be optimized during an optimization step. -:: +.. code-block:: xml @@ -1976,7 +1976,7 @@ Additional information: - ``symmetry=none``: Impose no symmetry on the coefficients. -.. code-block:: +.. code-block:: xml :caption: k-space Jastrow with one- and two-body terms. :name: Listing 10 @@ -1991,7 +1991,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: k-space Jastrow with one-body term only. :name: Listing 11 @@ -2002,7 +2002,7 @@ Additional information: -.. code-block:: +.. code-block:: xml :caption: k-space Jastrow with two-body term only. :name: Listing 12 @@ -2127,7 +2127,7 @@ For both the Yukawa and Gaskell RPA Jastrows, the default value for :math:`r_s` | ``kc``:math:`^o` | kc | :math:`k_c>0` | :math:`2\left(\tfrac{9\pi}{4}\right)^{1/3}\tfrac{4\pi N_e}{3\Omega}` | k-space cutoff | +-------------------+--------------+----------------+----------------------------------------------------------------------+-------------------------+ -.. code-block:: +.. code-block:: xml :caption: Two body RPA Jastrow with long- and short-ranged parts. :name: Listing 13 @@ -2173,7 +2173,7 @@ Example use case Here is an example of H2O molecule. After optimizing one and two body Jastrow factors, add the following block in the wavefunction. The coefficients will be filled zero automatically if not given. -:: +.. code-block:: xml @@ -2248,7 +2248,7 @@ Additional information: Example Use Case ~~~~~~~~~~~~~~~~ -:: +.. code-block:: xml diff --git a/docs/lab_advanced_molecules.rst b/docs/lab_advanced_molecules.rst index 41b2253157..b4638be89e 100644 --- a/docs/lab_advanced_molecules.rst +++ b/docs/lab_advanced_molecules.rst @@ -147,7 +147,7 @@ favorite text editor and modify the name of the files that contain the ``wavefunction`` and ``particleset`` XML blocks. These files are included with the commands: -:: +.. code-block:: xml @@ -861,7 +861,7 @@ Useful notes Appendix C: Wavefunction optimization XML block ----------------------------------------------- -.. code-block:: +.. code-block:: xml :caption: Sample XML optimization block. :name: Listing 60 @@ -943,7 +943,7 @@ Recommendations: Appendix D: VMC and DMC XML block --------------------------------- -.. code-block:: +.. code-block:: xml :caption: Sample XML blocks for VMC and DMC calculations. :name: Listing 61 @@ -1018,7 +1018,7 @@ Options unique to DMC: Appendix E: Wavefunction XML block ---------------------------------- -.. code-block:: +.. code-block:: xml :caption: Basic framework for a single-determinant determinantset XML block. :name: Listing 62 @@ -1076,7 +1076,7 @@ in the determinant block refers to the number of SPOs present while the “size” parameter in the coefficient block refers to the number of atomic basis functions per SPO. -.. code-block:: +.. code-block:: xml :caption: Sample XML block for the single Slater determinant case. :name: Listing 63 @@ -1109,7 +1109,7 @@ that two sposet sets must be defined, one for each electron spin. The name of ea is required in the definition of the multideterminant block. The determinants are defined in terms of occupation numbers based on these orbitals. -.. code-block:: +.. code-block:: xml :caption: Basic framework for a multideterminant determinantset XML block. :name: Listing 64 @@ -1184,7 +1184,7 @@ Optimization of individual radial functions can be turned on/off using the “op parameter. It can be added to any coefficients block, even though it is currently not present in the J1 and J2 blocks. -.. code-block:: +.. code-block:: xml :caption: Sample Jastrow XML block. :name: Listing 65 diff --git a/docs/lab_condensed_matter.rst b/docs/lab_condensed_matter.rst index 1913bef112..c67500b89d 100644 --- a/docs/lab_condensed_matter.rst +++ b/docs/lab_condensed_matter.rst @@ -165,7 +165,7 @@ We will now use Nexus to generate the trial wavefunction for this BCC beryllium. Fortunately, the Nexus will handle determination of the proper k-vectors given the tiling matrix. All that is needed is to place the tiling matrix in the ``Be-2at-setup.py`` file. Now the definition of the physical system is -:: +.. code-block:: python bcc_Be = generate_physical_system( lattice = 'cubic', @@ -228,13 +228,13 @@ finite-size effects. To fix this, delete the directory ``bcc-beryllium/opt-2at``, change the line near the top of ``Be-2at-setup.py`` from -:: +.. code-block:: python qmcpack = '/soft/applications/qmcpack/Binaries/qmcpack' to -:: +.. code-block:: python qmcpack = '/soft/applications/qmcpack/Binaries/qmcpack_comp' @@ -370,7 +370,7 @@ variance. Finally, edit the file ``graphene-final.py``, which will perform two DMC calculations. In the first, (qmc1) replace the following lines: -:: +.. code-block:: python meshfactor = xxx, precision = '---', diff --git a/docs/lab_excited.rst b/docs/lab_excited.rst index 1c3931d9b7..47613b7e05 100644 --- a/docs/lab_excited.rst +++ b/docs/lab_excited.rst @@ -203,7 +203,7 @@ In the ``band.py`` script, identification of high-symmetry k-points and band str In the script, where the ``dia`` PhysicalSystem object is used as the input structure, ``dia2_structure`` is the standardized primitive cell and ``dia2_kpath`` is the respective k-path around the iBZ. ``dia2_kpath`` has a dictionary of the k-path in various coordinate systems; please make sure you are using the right one. -:: +.. code-block:: python from structure import get_primitive_cell, get_kpath dia2_structure = get_primitive_cell(structure=dia.structure)['structure'] @@ -235,11 +235,11 @@ denote the CBM wavevector in the rest of this document. In ``band.py`` script, once the band structure calculation is finished, you can use the following lines to get the exact location of VBM and CBM using -:: +.. code-block:: python p = band.load_analyzer_image() - print "VBM:\n{0}".format(p.bands.vbm) - print "CBM:\n{0}".format(p.bands.cbm) + print("VBM:\n{0}".format(p.bands.vbm)) + print("CBM:\n{0}".format(p.bands.cbm)) Output must be the following: @@ -300,11 +300,11 @@ denote the CBM wavevector in the rest of this document. In script, once the band structure calculation is finished, you can use the following lines to get the exact location of VBM and CBM using -:: +.. code-block:: python p = band.load_analyzer_image() - print "VBM:\n{0}".format(p.bands.vbm) - print "CBM:\n{0}".format(p.bands.cbm) + print("VBM:\n{0}".format(p.bands.vbm)) + print("CBM:\n{0}".format(p.bands.cbm)) Output must be the following: @@ -382,7 +382,7 @@ we use :math:`\Delta'=[1/3, 0., 1/3]`, we could use a :math:`\Delta'` can be a good approximation. We can compare the eigenvalues using their index numbers: -:: +.. code-block:: python >>> print p.bands.up[51] ## CBM, $\Delta$ ## eigs = [-3.2076 4.9221 7.5433 7.5433 17.1545 19.7598 28.3242 28.3242] @@ -454,15 +454,15 @@ transition can be defined as from (0,3) to (4,4). Alternatively, we can also read the band and twist indexes using PwscfAnalyzer and determine the band/twist indexes on the go: -:: +.. code-block:: python p = nscf.load_analyzer_image() - print 'band information' - print p.bands.up - print 'twist 0 k-point:',p.bands.up[0].kpoint_rel - print 'twist 4 k-point:',p.bands.up[4].kpoint_rel - print 'twist 0 band 3 eigenvalue:',p.bands.up[0].eigs[3] - print 'twist 4 band 4 eigenvalue:',p.bands.up[4].eigs[4] + print('band information') + print(p.bands.up) + print('twist 0 k-point:',p.bands.up[0].kpoint_rel) + print('twist 4 k-point:',p.bands.up[4].kpoint_rel) + print('twist 0 band 3 eigenvalue:',p.bands.up[0].eigs[3]) + print('twist 4 band 4 eigenvalue:',p.bands.up[4].eigs[4]) Giving output: @@ -560,7 +560,7 @@ A typical workflow for a quasiparticle calculation includes the following: #. Check the convergence of the quasiparticle gap with respect to the simulation cell size. -:: +.. code-block:: xml ##Change size to 35 @@ -584,7 +584,7 @@ Going back to :eq:`eq77`, we can see that it is essential to include VBM and CBM Therefore, the added electron will sit at CBM while the subtracted electron will be removed from VBM. However, for the charged cell calculations, we may need to make changes in the input files for the fourth step. Alternatively, in the quasiparticle.py file, the changes in the QMC input are shown for a negatively charged system: -:: +.. code-block:: python qmc.input.simulation.qmcsystem.particlesets.e.groups.u.size +=1 (qmc.input.simulation.qmcsystem.wavefunction.determinantset @@ -611,7 +611,7 @@ gap calculations. Here, the modified input file is given for the :math:`\Gamma\rightarrow\Delta'` transition, which can be compared with the ground state input file in the previous section. -:: +.. code-block:: xml @@ -652,7 +652,7 @@ And the ``updet.tile_300010003.spin_0.tw_0.g0.bandinfo.dat`` file must be change Alternatively, the excitations within Nexus can be defined as shown in the ``optical.py`` file: -:: +.. code-block:: python qmc = generate_qmcpack( ... diff --git a/docs/lab_qmc_basics.rst b/docs/lab_qmc_basics.rst index e72a194a99..f59e138b48 100644 --- a/docs/lab_qmc_basics.rst +++ b/docs/lab_qmc_basics.rst @@ -271,7 +271,7 @@ For this exercise, we will focus on minimizing the variance. First, we need to update the template particle and wavefunction information in ``O.q0.ptcl.xml`` and ``O.q0.wfs.xml``. We want to simulate the O atom in open boundary conditions (the default is periodic). To do this, open ```O.q0.ptcl.xml`` with your favorite text editor (e.g., ``emacs`` or ``vi``) and replace -:: +.. code-block:: xml p p p @@ -282,7 +282,7 @@ First, we need to update the template particle and wavefunction information in ` with -:: +.. code-block:: xml n n n @@ -290,7 +290,7 @@ with Next we will select Jastrow factors appropriate for an atom. In open boundary conditions, the B-spline Jastrow correlation functions should cut off to zero at some distance away from the atom. Open ``O.q0.wfs.xml`` and add the following cutoffs (``rcut`` in Bohr radii) to the correlation factors: -:: +.. code-block:: xml ... @@ -310,7 +310,7 @@ parameters, which are just the values of :math:`u` on a uniformly spaced grid up to ``rcut``. Initially the parameters (``coefficients``) are set to zero: -:: +.. code-block:: xml @@ -320,7 +320,7 @@ to zero: Finally, we need to assemble particle, wavefunction, and pseudopotential information into the main QMCPACK input file (``O.q0.opt.in.xml``) and specify inputs for the Jastrow optimization process. Open ``O.q0.opt.in.xml`` and write in the location of the particle, wavefunction, and pseudopotential files ("````" are comments): -:: +.. code-block:: xml ... @@ -335,7 +335,7 @@ Finally, we need to assemble particle, wavefunction, and pseudopotential informa The relevant portion of the input describing the linear optimization process is -:: +.. code-block:: xml @@ -527,7 +527,7 @@ The DMC algorithm contains two biases in addition to the fixed node and pseudopo In the same directory you used to perform wavefunction optimization (``oxygen_atom``) you will find a sample DMC input file for the neutral oxygen atom named ``O.q0.dmc.in.xml``. Open this file in a text editor and note the differences from the optimization case. Wavefunction information is no longer included from ``pw2qmcpack`` but instead should come from the optimization run: -:: +.. code-block:: xml @@ -609,7 +609,7 @@ is sufficient for this system. Choose an initial DMC time step and create a sequence of :math:`N` time steps according to :eq:`eq69`. Make :math:`N` copies of the DMC XML block in the input file. -:: +.. code-block:: xml DWARMUP @@ -728,7 +728,7 @@ convenience, the necessary steps are summarized as follows. (a) Copy the optimization input (``O.q0.opt.in.xml``) to ``O.q1.opt.in.xml`` (b) Edit ``O.q1.opt.in.xml`` to match the file prefix used in DFT. - :: + .. code-block:: xml ... @@ -740,7 +740,7 @@ convenience, the necessary steps are summarized as follows. (c) Edit the particle XML file (``O.q1.ptcl.xml``) to have open boundary conditions. - :: + .. code-block:: xml n n n @@ -748,7 +748,7 @@ convenience, the necessary steps are summarized as follows. (d) Add cutoffs to the Jastrow factors in the wavefunction XML file (``O.q1.wfs.xml``) - :: + .. code-block:: xml ... @@ -766,7 +766,7 @@ convenience, the necessary steps are summarized as follows. (a) Copy the DMC input (``O.q0.dmc.in.xml``) to ``O.q1.dmc.in.xml`` (b) Edit ``O.q1.dmc.in.xml`` to use the DFT prefix and the optimal Jastrow. - :: + .. code-block:: xml ... @@ -826,7 +826,7 @@ The set of automation tools we will be using is known as Nexus :cite:`Krogel2016 Nexus is driven by simple user-defined scripts that resemble keyword-driven input files. An example Nexus input file that performs a single VMC calculation (with pregenerated orbitals) follows. Take a moment to read it over and especially note the comments (prefixed with "``\#``") explaining most of the contents. If the input syntax is unclear you may want to consult portions of :ref:`python-basics`, which gives a condensed summary of Python constructs. An additional example and details about the inner workings of Nexus can be found in the reference publication :cite:`Krogel2016nexus`. -:: +.. code-block:: python #! /usr/bin/env python3 @@ -897,7 +897,7 @@ Enter the ``oxygen_dimer`` directory. Copy your BFD pseudopotential from the at As in the example in the last section, the oxygen dimer is generated with the ``generate_physical_ system`` function: -:: +.. code-block:: python dimer = generate_physical_system( type = 'dimer', @@ -913,7 +913,7 @@ Similar syntax can be used to generate crystal structures or to specify systems Next, objects representing a QE (PWSCF) run and subsequent orbital conversion step are constructed with respective ``generate_*`` functions: -:: +.. code-block:: python dft = generate_pwscf( identifier = 'dft', @@ -935,7 +935,7 @@ Note the ``dependencies`` keyword. This keyword is used to construct workflows Objects representing QMCPACK simulations are then constructed with the ``generate_qmcpack`` function: -:: +.. code-block:: python opt = generate_qmcpack( identifier = 'opt', @@ -1000,7 +1000,7 @@ Objects representing QMCPACK simulations are then constructed with the ``generat Shared details such as the run directory, job, pseudopotentials, and orbital file have been omitted (``...``). The "``opt``" run will optimize a 1-body B-spline Jastrow with 8 knots having a cutoff of 5.0 Bohr and a B-spline Jastrow (for up-up and up-down correlations) with 8 knots and cutoffs of 10.0 Bohr. The Jastrow list for the DMC run is empty, and the previous use of ``dependencies`` indicates that the DMC run depends on the optimization run for the Jastrow factor. Nexus will submit the "``opt``" run first, and upon completion it will scan the output, select the optimal set of parameters, pass the Jastrow information to the "``qmc``" run, and then submit the DMC job. Independent job workflows are submitted in parallel when permitted. No input files are written or job submissions made until the "``run_project``" function is reached: -:: +.. code-block:: python run_project(sims) @@ -1008,7 +1008,7 @@ All of the simulation objects have been collected into a list (``sims``) for sub As written, ``O_dimer.py`` will perform calculations only at the equilibrium separation distance of 1.2074 {\AA} since the list of scaling factors (representing stretching or compressing the dimer) contains only one value (``scales = [1.00]``). Modify the file now to perform DMC calculations across a range of separation distances with each DMC run using the Jastrow factor optimized at the equilibrium separation distance. Specifically, you will want to change the list of scaling factors to include both compression (``scale<1.0``) and stretch (``scale>1.0``): -:: +.. code-block:: python scales = [1.00,0.90,0.95,1.05,1.10] @@ -1257,7 +1257,7 @@ Before performing production calculations (more than just the initial setup in t Beyond PPs, all that is required to get started are the atomic positions and the dimensions/shape of the simulation cell. The Nexus file ``example.py`` illustrates how to set up PWSCF and QMCPACK input files by providing minimal information regarding the physical system (an 8-atom cubic cell of diamond in the example). Most of the contents should be familiar from your experience with the automated calculations of the oxygen dimer binding curve in :ref:`dimer-automation` (if you have skipped ahead you may want to skim that section for relevant information). The most important change is the expanded description of the physical system: -:: +.. code-block:: python # details of your physical system (diamond conventional cell below) my_project_name = 'diamond_vmc' # directory to perform runs @@ -1335,7 +1335,7 @@ Basic Python data types (``int``, ``float``, ``str``, ``tuple``, ``list``, ``arr Intrinsic types: ``int, float, str`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -:: +.. code-block:: python #this is a comment i=5 # integer @@ -1353,7 +1353,7 @@ Intrinsic types: ``int, float, str`` Container types: ``tuple, list, array, dict, obj`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -:: +.. code-block:: python from numpy import array # get array from numpy module from developer import obj # get obj from Nexus' developer module @@ -1412,7 +1412,7 @@ Container types: ``tuple, list, array, dict, obj`` An important feature of Python to be aware of is that assignment is most often by reference, that is, new values are not always created. This point is illustrated with an ``obj`` instance in the following example, but it also holds for ``list``, ``array``, ``dict``, and others. -:: +.. code-block:: python >>> o = obj(a=5,b=6) >>> @@ -1437,7 +1437,7 @@ Here ``p`` is just another name for ``o``, while ``q`` is a fully independent co Conditional Statements: ``if/elif/else`` ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -:: +.. code-block:: python a = 5 if a is None: @@ -1459,7 +1459,7 @@ The "``\#end if``" is not part of Python syntax, but you will see text like this Iteration: ``for`` ^^^^^^^^^^^^^^^^^^ -:: +.. code-block:: python from developer import obj @@ -1497,7 +1497,7 @@ Iteration: ``for`` Functions: ``def``, argument syntax ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -:: +.. code-block:: python def f(a,b,c=5): # basic function, c has a default value print(a,b,c) diff --git a/docs/lab_qmc_statistics.rst b/docs/lab_qmc_statistics.rst index 5462831142..e0b23d438c 100644 --- a/docs/lab_qmc_statistics.rst +++ b/docs/lab_qmc_statistics.rst @@ -480,7 +480,7 @@ can lead to autocorrelation since the new samples will be in the neighborhood of previous samples. Type ``grep timestep H.xml`` to see the varying time step values in this QMCPACK input file (``H.xml``): -:: +.. code-block:: xml 10 5 diff --git a/docs/methods.rst b/docs/methods.rst index 1ea82efe6c..225b102de7 100644 --- a/docs/methods.rst +++ b/docs/methods.rst @@ -85,7 +85,7 @@ Additional information: The particle configurations are written to a ``.config.h5`` file. -.. code-block:: +.. code-block:: xml :caption: The following is an example of running a simulation that can be restarted. :name: Listing 42 @@ -101,7 +101,7 @@ Check that this file exists before attempting a restart. To continue a run, specify the ``mcwalkerset`` element before your VMC/DMC block: -.. code-block:: +.. code-block:: xml :caption: Restart (read walkers from previous run). :name: Listing 43 @@ -310,7 +310,7 @@ Additional information: An example VMC section for a simple batched ``vmc`` run: -:: +.. code-block:: xml @@ -443,7 +443,7 @@ Additional information: An example VMC section for a simple VMC run: -:: +.. code-block:: xml @@ -460,7 +460,7 @@ Here we set 256 ``walkers`` per MPI, have a brief initial equilibration of 100 ` The following is an example of VMC section storing configurations (walker samples) for optimization. -:: +.. code-block:: xml @@ -496,7 +496,7 @@ can therefore make use of crowds, batching, and supports running a large number A typical optimization block looks like the following. It starts with method="linear" and contains three blocks of parameters. -:: +.. code-block:: xml @@ -589,7 +589,7 @@ Additional information: The cost function consists of three components: energy, unreweighted variance, and reweighted variance. -:: +.. code-block:: xml 0.95 0.00 @@ -606,7 +606,7 @@ If variational parameters are set as not optimizable in the predominant way, the The following example shows optimizing subsets of parameters in stages in a single QMCPACK run. -:: +.. code-block:: xml ... @@ -652,7 +652,7 @@ optimizers can be switched among “OneShiftOnly” (default), “adaptive,” “descent,” “hybrid,” "sr_cg," and “quartic” (old) using the following line in the optimization block: -:: +.. code-block:: xml THE METHOD YOU LIKE @@ -716,7 +716,7 @@ also use large ``minwalkers``, for example adding three-body Jastrow factor to c developing a reliable optimization recipe for a new system, one should check convergence of the process with significantly increased samples, e.g. 4x, and repeat the check each time the flexibility in the wavefunction and number of parameters is increased. -:: +.. code-block:: xml @@ -901,7 +901,7 @@ Recommendations: filtration is on so that accelerated descent can be used to optimize parameters that the LM leaves untouched. :cite:`Otis2021` -:: +.. code-block:: xml @@ -1081,8 +1081,7 @@ Additional information and recommendations: it may be useful to try the hybrid optimization approach described in the next subsection. -:: - +.. code-block:: xml @@ -1148,8 +1147,7 @@ There are two additional parameters used in the hybrid optimization and it requi | ``Stored_Vectors`` | integer | :math:`> 0` | 5 | Number of vectors to transfer to BLM | +---------------------+--------------+-------------+-------------+--------------------------------------+ -:: - +.. code-block:: xml @@ -1304,7 +1302,7 @@ Recommendations: 3-Body J), set ``exp0`` to 0 and do a single inner iteration (max its=1) per sample of configurations. -:: +.. code-block:: xml quartic @@ -1347,15 +1345,15 @@ stored in HDF5 format. The optimization header block will have to specify that the new CI coefficients will be saved to HDF5 format. If the tag is not added coefficients will not be saved. -:: +.. code-block:: xml - The rest of the optimization block remains the same. +The rest of the optimization block remains the same. When running the optimization, the new coefficients will be stored in a ``*.sXXX.opt.h5`` file, where XXX corresponds to the series number. The H5 file contains only the optimized coefficients. The corresponding ``*.sXXX.opt.xml`` will be updated for each optimization block as follows: -:: +.. code-block:: xml @@ -1376,7 +1374,7 @@ The gradients of the energy with respect to the variational parameters can be ch The check compares the analytic derivatives with a finite difference approximation. These are activated by giving a ``gradient_test`` method in an ``optimize`` block, as follows: -:: +.. code-block:: xml @@ -1399,7 +1397,7 @@ It contains one line per loop iteration, to allow using existing tools to comput The input would look like the following: -:: +.. code-block:: xml @@ -1563,7 +1561,7 @@ where :math:`E_\text{ref}` is the :math:`E_\text{pop\_avg}` average over all the 'limited_history' uses weighted average of :math:`E_\text{pop\_avg}` of the latest at maximum min(1, int(1.0 / (feedback * tau))) steps collected post warm-up. Default 'unlimited_history'. -.. code-block:: +.. code-block:: xml :caption: The following is an example of a minimal DMC section using the batched ``dmc`` driver :name: Listing 48b @@ -1836,7 +1834,7 @@ where :math:`E_\text{ref}` is the :math:`E_\text{pop\_avg}` average over all the wavefunction quality via the term :math:`\sigma`. :math:`\mathrm{sigmaBound}` is default to 10. -.. code-block:: +.. code-block:: xml :caption: The following is an example of a very simple DMC section. :name: Listing 44 @@ -1850,7 +1848,7 @@ where :math:`E_\text{ref}` is the :math:`E_\text{pop\_avg}` average over all the The time step should be individually adjusted for each problem. Please refer to the theory section on diffusion Monte Carlo. -.. code-block:: +.. code-block:: xml :caption: The following is an example of running a simulation that can be restarted. :name: Listing 45 @@ -1866,7 +1864,7 @@ This also works in VMC. This will output an h5 file with the name attempting a restart. To read in this file for a continuation run, specify the following: -.. code-block:: +.. code-block:: xml :caption: Restart (read walkers from previous run). :name: Listing 46 @@ -1876,7 +1874,7 @@ BH is the project id, and s002 is the calculation number to read in the walkers Combining VMC and DMC in a single run (wavefunction optimization can be combined in this way too) is the standard way in which QMCPACK is typically run. There is no need to run two separate jobs since method sections can be stacked and walkers are transferred between them. -.. code-block:: +.. code-block:: xml :caption: Combined VMC and DMC run. :name: Listing 47 @@ -1906,7 +1904,7 @@ Combining VMC and DMC in a single run (wavefunction optimization can be combined Reptation Monte Carlo --------------------- -Note: repatation Monte Carlo is not currently supported as a batched driver. +Note: reptation Monte Carlo is not currently supported as a batched driver. It can only be run by selecting use of legacy drivers via the driver_version project level setting, see :ref:`driver-version-parameter`. To aid prioritization, potential users are welcome to request porting and describe their science case. @@ -2010,7 +2008,7 @@ declaration to ensure correct sampling: -.. _walker_logging +.. _walker_logging: Walker Data Logging =================== @@ -2029,7 +2027,7 @@ The default walker data logging functionality is enabled by including the XML element (once) just before the QMC driver sections, for example: -:: +.. code-block:: xml diff --git a/docs/performance_portable.rst b/docs/performance_portable.rst index f652f81916..0b911ff6b2 100644 --- a/docs/performance_portable.rst +++ b/docs/performance_portable.rst @@ -61,7 +61,7 @@ Use the following changes to update input files to use the batched drivers. 1. Update the project block to include the ``driver_version`` parameter. While not required (their use is the default), specifying the ``driver_version`` helps indicate that the input is for the modern code. For example: -:: +.. code-block:: xml batch diff --git a/docs/requirements.txt b/docs/requirements.txt index 0f5ee9828b..d2f2f065a7 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -18,7 +18,7 @@ docutils==0.22.4 # sphinx # sphinx-rtd-theme # sphinxcontrib-bibtex -idna==3.11 +idna==3.15 # via requests imagesize==1.4.1 # via sphinx @@ -70,5 +70,5 @@ sphinxcontrib-qthelp==2.0.0 # via sphinx sphinxcontrib-serializinghtml==2.0.0 # via sphinx -urllib3==2.6.3 +urllib3==2.7.0 # via requests diff --git a/docs/simulationcell.rst b/docs/simulationcell.rst index 7d9ca71822..afd842ca15 100644 --- a/docs/simulationcell.rst +++ b/docs/simulationcell.rst @@ -41,7 +41,7 @@ Attribute: An example of a block is given below: -:: +.. code-block:: xml @@ -107,7 +107,7 @@ specified axes. An example of a ``simulationcell`` block using is given below. The size of the box along the z-axis increases from 12 to 18 by the vacuum scale of 1.5. -:: +.. code-block:: xml @@ -320,7 +320,7 @@ Example use cases .. centered:: Particleset elements for ions and electrons randomizing electron start positions. -:: +.. code-block:: xml @@ -352,7 +352,7 @@ Example use cases .. centered:: Particleset elements for ions and electrons specifying electron start positions. -:: +.. code-block:: xml @@ -397,7 +397,7 @@ Example use cases .. centered:: Particleset elements for ions specifying positions by ion type. -:: +.. code-block:: xml diff --git a/docs/spin_orbit.rst b/docs/spin_orbit.rst index 78a7669705..0e24d98726 100644 --- a/docs/spin_orbit.rst +++ b/docs/spin_orbit.rst @@ -51,7 +51,7 @@ Using the generated single particle spinors, we build the many-body wavefunction where we now utilize determinants of spinors, as opposed to the usual product of up and down determinants. An example xml input block for the trial wave function is show below: -.. code-block:: +.. code-block:: xml :caption: wavefunction specification for a single determinant trial wave function :name: slisting1 @@ -92,7 +92,7 @@ The electon-electron cusp in this case should be -1/2, as discussed in :cite:`Me We also make a small modification in the particleset specification -.. code-block:: +.. code-block:: xml :caption: specification for the electron particle when performing spin-orbit calculations :name: slisting2 @@ -138,7 +138,7 @@ Note that this includes a contribution from the *spin drift* :math:`\mathbf{v}_{ In both the VMC and DMC methods, there are no required changes to a typical input -.. code-block:: +.. code-block:: xml 50 @@ -152,7 +152,7 @@ Whether or not spin moves are used is determined internally by the ``spinor=yes` By default, the spin mass :math:`\mu_s` (which controls the rate of spin sampling relative to the spatial sampling) is set to 1.0. This can be changed by adding an additional parameter to the QMC input -.. code-block:: +.. code-block:: xml 0.25 @@ -194,7 +194,7 @@ We note the following relations between the two representations of the relativis The structure of the spin-orbit ``.xml`` is -.. code-block:: +.. code-block:: xml @@ -217,7 +217,7 @@ In order to accumulate the spin-orbit energy, but exclude it from the local ener the ``physicalSO`` flag should be set to no in the Hamiltonian input. A typical application will include the SOC terms in the local energy, and an example input block is given as -.. code-block:: +.. code-block:: xml diff --git a/docs/unit_testing.rst b/docs/unit_testing.rst index 6181a94164..ad961cbb59 100644 --- a/docs/unit_testing.rst +++ b/docs/unit_testing.rst @@ -48,7 +48,7 @@ Example The first example is one test from ``src/Numerics/tests/test_grid_functor.cpp``. -.. code-block:: +.. code-block:: cpp :caption: Unit test example using Catch. :name: Listing 75 @@ -169,7 +169,7 @@ The ``Libxml2Document`` class has a ``parseFromString`` function to parse XML in The following code fragment to read the xml is common -.. code-block:: +.. code-block:: cpp const char* xml_str = R"()"; Libxml2Document doc; diff --git a/doxygen/attic/Doxyfile b/doxygen/attic/Doxyfile deleted file mode 100644 index e7e41f415a..0000000000 --- a/doxygen/attic/Doxyfile +++ /dev/null @@ -1,1966 +0,0 @@ -# Doxyfile 1.8.3.1 - -# This file describes the settings to be used by the documentation system -# doxygen (www.doxygen.org) for a project. -# -# All text after a hash (#) is considered a comment and will be ignored. -# The format is: -# TAG = value [value, ...] -# For lists items can also be appended using: -# TAG += value [value, ...] -# Values that contain spaces should be placed between quotes (" "). - -#--------------------------------------------------------------------------- -# Project related configuration options -#--------------------------------------------------------------------------- - -# This tag specifies the encoding used for all characters in the config file -# that follow. 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When set to YES local -# methods, which are defined in the implementation section but not in -# the interface are included in the documentation. -# If set to NO (the default) only methods in the interface are included. - -EXTRACT_LOCAL_METHODS = NO - -# If this flag is set to YES, the members of anonymous namespaces will be -# extracted and appear in the documentation as a namespace called -# 'anonymous_namespace{file}', where file will be replaced with the base -# name of the file that contains the anonymous namespace. By default -# anonymous namespaces are hidden. - -EXTRACT_ANON_NSPACES = NO - -# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all -# undocumented members of documented classes, files or namespaces. -# If set to NO (the default) these members will be included in the -# various overviews, but no documentation section is generated. -# This option has no effect if EXTRACT_ALL is enabled. - -HIDE_UNDOC_MEMBERS = NO - -# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all -# undocumented classes that are normally visible in the class hierarchy. -# If set to NO (the default) these classes will be included in the various -# overviews. This option has no effect if EXTRACT_ALL is enabled. - -HIDE_UNDOC_CLASSES = NO - -# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all -# friend (class|struct|union) declarations. -# If set to NO (the default) these declarations will be included in the -# documentation. - -HIDE_FRIEND_COMPOUNDS = NO - -# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any -# documentation blocks found inside the body of a function. -# If set to NO (the default) these blocks will be appended to the -# function's detailed documentation block. - -HIDE_IN_BODY_DOCS = NO - -# The INTERNAL_DOCS tag determines if documentation -# that is typed after a \internal command is included. If the tag is set -# to NO (the default) then the documentation will be excluded. -# Set it to YES to include the internal documentation. - -INTERNAL_DOCS = NO - -# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate -# file names in lower-case letters. If set to YES upper-case letters are also -# allowed. This is useful if you have classes or files whose names only differ -# in case and if your file system supports case sensitive file names. Windows -# and Mac users are advised to set this option to NO. - -CASE_SENSE_NAMES = YES - -# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen -# will show members with their full class and namespace scopes in the -# documentation. If set to YES the scope will be hidden. - -HIDE_SCOPE_NAMES = YES - -# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen -# will put a list of the files that are included by a file in the documentation -# of that file. - -SHOW_INCLUDE_FILES = NO - -# If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen -# will list include files with double quotes in the documentation -# rather than with sharp brackets. - -FORCE_LOCAL_INCLUDES = NO - -# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] -# is inserted in the documentation for inline members. - -INLINE_INFO = YES - -# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen -# will sort the (detailed) documentation of file and class members -# alphabetically by member name. If set to NO the members will appear in -# declaration order. - -SORT_MEMBER_DOCS = YES - -# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the -# brief documentation of file, namespace and class members alphabetically -# by member name. If set to NO (the default) the members will appear in -# declaration order. - -SORT_BRIEF_DOCS = NO - -# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen -# will sort the (brief and detailed) documentation of class members so that -# constructors and destructors are listed first. If set to NO (the default) -# the constructors will appear in the respective orders defined by -# SORT_MEMBER_DOCS and SORT_BRIEF_DOCS. -# This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO -# and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO. - -SORT_MEMBERS_CTORS_1ST = NO - -# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the -# hierarchy of group names into alphabetical order. If set to NO (the default) -# the group names will appear in their defined order. - -SORT_GROUP_NAMES = NO - -# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be -# sorted by fully-qualified names, including namespaces. If set to -# NO (the default), the class list will be sorted only by class name, -# not including the namespace part. -# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. -# Note: This option applies only to the class list, not to the -# alphabetical list. - -SORT_BY_SCOPE_NAME = NO - -# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to -# do proper type resolution of all parameters of a function it will reject a -# match between the prototype and the implementation of a member function even -# if there is only one candidate or it is obvious which candidate to choose -# by doing a simple string match. By disabling STRICT_PROTO_MATCHING doxygen -# will still accept a match between prototype and implementation in such cases. - -STRICT_PROTO_MATCHING = NO - -# The GENERATE_TODOLIST tag can be used to enable (YES) or -# disable (NO) the todo list. This list is created by putting \todo -# commands in the documentation. - -GENERATE_TODOLIST = YES - -# The GENERATE_TESTLIST tag can be used to enable (YES) or -# disable (NO) the test list. This list is created by putting \test -# commands in the documentation. - -GENERATE_TESTLIST = YES - -# The GENERATE_BUGLIST tag can be used to enable (YES) or -# disable (NO) the bug list. This list is created by putting \bug -# commands in the documentation. - -GENERATE_BUGLIST = YES - -# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or -# disable (NO) the deprecated list. This list is created by putting -# \deprecated commands in the documentation. - -GENERATE_DEPRECATEDLIST= YES - -# The ENABLED_SECTIONS tag can be used to enable conditional -# documentation sections, marked by \if section-label ... \endif -# and \cond section-label ... \endcond blocks. - -ENABLED_SECTIONS = - -# The MAX_INITIALIZER_LINES tag determines the maximum number of lines -# the initial value of a variable or macro consists of for it to appear in -# the documentation. If the initializer consists of more lines than specified -# here it will be hidden. Use a value of 0 to hide initializers completely. -# The appearance of the initializer of individual variables and macros in the -# documentation can be controlled using \showinitializer or \hideinitializer -# command in the documentation regardless of this setting. - -MAX_INITIALIZER_LINES = 30 - -# Set the SHOW_USED_FILES tag to NO to disable the list of files generated -# at the bottom of the documentation of classes and structs. If set to YES the -# list will mention the files that were used to generate the documentation. - -SHOW_USED_FILES = YES - -# Set the SHOW_FILES tag to NO to disable the generation of the Files page. -# This will remove the Files entry from the Quick Index and from the -# Folder Tree View (if specified). The default is YES. - -SHOW_FILES = YES - -# Set the SHOW_NAMESPACES tag to NO to disable the generation of the -# Namespaces page. -# This will remove the Namespaces entry from the Quick Index -# and from the Folder Tree View (if specified). The default is YES. - -SHOW_NAMESPACES = YES - -# The FILE_VERSION_FILTER tag can be used to specify a program or script that -# doxygen should invoke to get the current version for each file (typically from -# the version control system). Doxygen will invoke the program by executing (via -# popen()) the command , where is the value of -# the FILE_VERSION_FILTER tag, and is the name of an input file -# provided by doxygen. Whatever the program writes to standard output -# is used as the file version. See the manual for examples. - -FILE_VERSION_FILTER = - -# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed -# by doxygen. The layout file controls the global structure of the generated -# output files in an output format independent way. To create the layout file -# that represents doxygen's defaults, run doxygen with the -l option. -# You can optionally specify a file name after the option, if omitted -# DoxygenLayout.xml will be used as the name of the layout file. - -LAYOUT_FILE = DoxygenLayout.xml - -# The CITE_BIB_FILES tag can be used to specify one or more bib files -# containing the references data. This must be a list of .bib files. The -# .bib extension is automatically appended if omitted. Using this command -# requires the bibtex tool to be installed. See also -# http://en.wikipedia.org/wiki/BibTeX for more info. For LaTeX the style -# of the bibliography can be controlled using LATEX_BIB_STYLE. To use this -# feature you need bibtex and perl available in the search path. Do not use -# file names with spaces, bibtex cannot handle them. - -CITE_BIB_FILES = - -#--------------------------------------------------------------------------- -# configuration options related to warning and progress messages -#--------------------------------------------------------------------------- - -# The QUIET tag can be used to turn on/off the messages that are generated -# by doxygen. Possible values are YES and NO. If left blank NO is used. - -QUIET = NO - -# The WARNINGS tag can be used to turn on/off the warning messages that are -# generated by doxygen. Possible values are YES and NO. If left blank -# NO is used. - -WARNINGS = YES - -# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings -# for undocumented members. If EXTRACT_ALL is set to YES then this flag will -# automatically be disabled. - -WARN_IF_UNDOCUMENTED = YES - -# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for -# potential errors in the documentation, such as not documenting some -# parameters in a documented function, or documenting parameters that -# don't exist or using markup commands wrongly. - -WARN_IF_DOC_ERROR = YES - -# The WARN_NO_PARAMDOC option can be enabled to get warnings for -# functions that are documented, but have no documentation for their parameters -# or return value. If set to NO (the default) doxygen will only warn about -# wrong or incomplete parameter documentation, but not about the absence of -# documentation. - -WARN_NO_PARAMDOC = NO - -# The WARN_FORMAT tag determines the format of the warning messages that -# doxygen can produce. The string should contain the $file, $line, and $text -# tags, which will be replaced by the file and line number from which the -# warning originated and the warning text. Optionally the format may contain -# $version, which will be replaced by the version of the file (if it could -# be obtained via FILE_VERSION_FILTER) - -WARN_FORMAT = "$file:$line: $text" - -# The WARN_LOGFILE tag can be used to specify a file to which warning -# and error messages should be written. If left blank the output is written -# to stderr. - -WARN_LOGFILE = - -#--------------------------------------------------------------------------- -# configuration options related to the input files -#--------------------------------------------------------------------------- - -# The INPUT tag can be used to specify the files and/or directories that contain -# documented source files. You may enter file names like "myfile.cpp" or -# directories like "/usr/src/myproject". Separate the files or directories -# with spaces. - -INPUT = config.h \ - ../src/Configuration.h \ - ../src/ParticleTags.h \ - ../src/ParticleTags.cpp \ - ../src/Utilities \ - ../src/Message \ - ../src/Lattice \ - ../src/ParticleBase \ - ../src/Particle \ - ../src/ParticleIO \ - ../src/OhmmsData \ - ../src/OhmmsPETE/TinyVector.h \ - ../src/OhmmsPETE/Tensor.h \ - ../src/OhmmsPETE/OhmmsVector.h \ - ../src/OhmmsPETE/OhmmsMatrix.h \ - ../src/OhmmsPETE/OhmmsArray.h \ - ../src/OhmmsApp \ - ../src/Numerics \ - ../src/QMCWaveFunctions \ - ../src/QMCHamiltonians \ - ../src/QMCTools \ - ../src/Estimators \ - ../src/QMCDrivers \ - ../src/QMCApp \ - index.doc - -# This tag can be used to specify the character encoding of the source files -# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is -# also the default input encoding. Doxygen uses libiconv (or the iconv built -# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for -# the list of possible encodings. - -INPUT_ENCODING = UTF-8 - -# If the value of the INPUT tag contains directories, you can use the -# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank the following patterns are tested: -# *.c *.cc *.cxx *.cpp *.c++ *.d *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh -# *.hxx *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.dox *.py -# *.f90 *.f *.for *.vhd *.vhdl - -FILE_PATTERNS = *.h \ - *.cpp \ - *.doc - -# The RECURSIVE tag can be used to turn specify whether or not subdirectories -# should be searched for input files as well. Possible values are YES and NO. -# If left blank NO is used. - -RECURSIVE = YES - -# The EXCLUDE tag can be used to specify files and/or directories that should be -# excluded from the INPUT source files. This way you can easily exclude a -# subdirectory from a directory tree whose root is specified with the INPUT tag. -# Note that relative paths are relative to the directory from which doxygen is -# run. - -EXCLUDE = ../src/Numerics/SphericalTensorJS.h \ - ../src/Lattice/Uniform2DGridLayout.h \ - ../src/Lattice/Uniform2DGridLayout.cpp \ - ../src/Utilities/FortranString.h \ - ../src/Utilities/OhmmsBitset.h \ - ../src/Utilities/SpeciesCollection.cpp \ - ../src/Utilities/SpeciesCollection.h \ - ../src/Utilities/DistributedIndex.h \ - ../src/Numerics/CubicSpline3D.h \ - ../src/Numerics/CubicSpline3D.cpp \ - ../src/Numerics/CubicSpline3DGrid.h \ - ../src/Numerics/CubicSpline3DGrid.cpp \ - ../src/Numerics/CubicSpline3DSet.h \ - ../src/Numerics/CubicSpline3DSet.cpp \ - ../src/Numerics/CubicSpline3DGridSet.h \ - ../src/Numerics/CubicSpline3DGridSet.cpp \ - ../src/Numerics/TricubicBsplineSet.h \ - ../src/Numerics/TricubicBsplineLOSet.h \ - ../src/Numerics/TricubicBsplineGridBC.h \ - ../src/Numerics/TricubicBsplineGridBC.cpp \ - ../src/Numerics/TricubicBsplineGrid.h \ - ../src/Numerics/TricubicBsplineGrid.cpp \ - ../src/Numerics/TriCubicSplineT.h \ - ../src/Numerics/Transform2GridFunctor.h \ - ../src/Numerics/Spline3D \ - ../src/Numerics/Numerov.h \ - ../src/Message/ReplicaControl.h \ - ../src/Message/ReplicaControl.cpp \ - ../src/Message/ReplicaDummy.cpp \ - ../src/ParticleBase/PtclPairListBase.h \ - ../src/ParticleBase/LinkedCell.h \ - ../src/ParticleBase/DuplicateSuperCell.h \ - ../src/ParticleBase/ParticleAttribOps.h \ - ../src/Particle/DistanceTableData.walker.h \ - ../src/Particle/DistanceTableData.walker.cpp \ - ../src/Particle/WalkerSetRef.h \ - ../src/QMCHamiltonians/Experimental \ - ../src/QMCHamiltonians/GeCorePolPotential.cpp \ - ../src/QMCHamiltonians/GeCorePolPotential.h \ - ../src/QMCHamiltonians/WOS \ - ../src/QMCHamiltonians/test.cpp \ - ../src/QMCHamiltonians/QMCHamiltonianBase.cpp \ - ../src/QMCDrivers/Experimental \ - ../src/QMCDrivers/DMCWOS.cpp \ - ../src/QMCDrivers/DMCWOS.h \ - ../src/QMCWaveFunctions/Experimental \ - ../src/QMCWaveFunctions/SphericalOrbitalSet.iterator.h \ - ../src/QMCWaveFunctions/SPOSetTemplate.h \ - ../src/QMCWaveFunctions/MolecularOrbitals/unsupported \ - ../src/QMCWaveFunctions/RadialOrbitalManager.cpp \ - ../src/QMCWaveFunctions/RadialOrbitalManager.h \ - ../src/QMCWaveFunctions/Bspline3DSetTrunc.h \ - ../src/QMCWaveFunctions/Bspline3DSetTrunc.cpp \ - ../src/QMCWaveFunctions/Bspline3DSetTemp.h \ - ../src/QMCWaveFunctions/Bspline3DSetBase.h \ - ../src/QMCWaveFunctions/Bspline3DSetBase.cpp \ - ../src/QMCWaveFunctions/Bspline3DSet.h \ - ../src/QMCWaveFunctions/Bspline3DSet.cpp \ - ../src/QMCTools/GridMolecularOrbitals.cpp \ - ../src/QMCTools/GridMolecularOrbitals.h \ - ../src/QMCTools/BParser.h \ - ../src/QMCTools/BParser.cpp \ - ../src/QMCTools/BMakeFunc.h \ - ../src/QMCTools/BMakeFunc.cpp - -# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or -# directories that are symbolic links (a Unix file system feature) are excluded -# from the input. - -EXCLUDE_SYMLINKS = NO - -# If the value of the INPUT tag contains directories, you can use the -# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude -# certain files from those directories. Note that the wildcards are matched -# against the file with absolute path, so to exclude all test directories -# for example use the pattern */test/* - -EXCLUDE_PATTERNS = */Experimental/* \ - */SQD/* \ - */AtomicHF/* \ - */PseudGen/* \ - */Spline3D/* - -# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names -# (namespaces, classes, functions, etc.) that should be excluded from the -# output. The symbol name can be a fully qualified name, a word, or if the -# wildcard * is used, a substring. Examples: ANamespace, AClass, -# AClass::ANamespace, ANamespace::*Test - -EXCLUDE_SYMBOLS = - -# The EXAMPLE_PATH tag can be used to specify one or more files or -# directories that contain example code fragments that are included (see -# the \include command). - -EXAMPLE_PATH = - -# If the value of the EXAMPLE_PATH tag contains directories, you can use the -# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank all files are included. - -EXAMPLE_PATTERNS = *.h \ - *.cc - -# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be -# searched for input files to be used with the \include or \dontinclude -# commands irrespective of the value of the RECURSIVE tag. -# Possible values are YES and NO. If left blank NO is used. - -EXAMPLE_RECURSIVE = YES - -# The IMAGE_PATH tag can be used to specify one or more files or -# directories that contain image that are included in the documentation (see -# the \image command). - -IMAGE_PATH = $(DOXYGEN_IMAGE_PATH) - -# The INPUT_FILTER tag can be used to specify a program that doxygen should -# invoke to filter for each input file. Doxygen will invoke the filter program -# by executing (via popen()) the command , where -# is the value of the INPUT_FILTER tag, and is the name of an -# input file. Doxygen will then use the output that the filter program writes -# to standard output. -# If FILTER_PATTERNS is specified, this tag will be -# ignored. - -INPUT_FILTER = - -# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern -# basis. -# Doxygen will compare the file name with each pattern and apply the -# filter if there is a match. -# The filters are a list of the form: -# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further -# info on how filters are used. If FILTER_PATTERNS is empty or if -# non of the patterns match the file name, INPUT_FILTER is applied. - -FILTER_PATTERNS = - -# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using -# INPUT_FILTER) will be used to filter the input files when producing source -# files to browse (i.e. when SOURCE_BROWSER is set to YES). - -FILTER_SOURCE_FILES = NO - -# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file -# pattern. A pattern will override the setting for FILTER_PATTERN (if any) -# and it is also possible to disable source filtering for a specific pattern -# using *.ext= (so without naming a filter). This option only has effect when -# FILTER_SOURCE_FILES is enabled. - -FILTER_SOURCE_PATTERNS = - -# If the USE_MD_FILE_AS_MAINPAGE tag refers to the name of a markdown file that -# is part of the input, its contents will be placed on the main page (index.html). -# This can be useful if you have a project on for instance GitHub and want reuse -# the introduction page also for the doxygen output. - -USE_MDFILE_AS_MAINPAGE = - -#--------------------------------------------------------------------------- -# configuration options related to source browsing -#--------------------------------------------------------------------------- - -# If the SOURCE_BROWSER tag is set to YES then a list of source files will -# be generated. Documented entities will be cross-referenced with these sources. -# Note: To get rid of all source code in the generated output, make sure also -# VERBATIM_HEADERS is set to NO. - -SOURCE_BROWSER = YES - -# Setting the INLINE_SOURCES tag to YES will include the body -# of functions and classes directly in the documentation. - -INLINE_SOURCES = YES - -# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct -# doxygen to hide any special comment blocks from generated source code -# fragments. Normal C, C++ and Fortran comments will always remain visible. - -STRIP_CODE_COMMENTS = NO - -# If the REFERENCED_BY_RELATION tag is set to YES -# then for each documented function all documented -# functions referencing it will be listed. - -REFERENCED_BY_RELATION = YES - -# If the REFERENCES_RELATION tag is set to YES -# then for each documented function all documented entities -# called/used by that function will be listed. - -REFERENCES_RELATION = YES - -# If the REFERENCES_LINK_SOURCE tag is set to YES (the default) -# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from -# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will -# link to the source code. -# Otherwise they will link to the documentation. - -REFERENCES_LINK_SOURCE = YES - -# If the USE_HTAGS tag is set to YES then the references to source code -# will point to the HTML generated by the htags(1) tool instead of doxygen -# built-in source browser. The htags tool is part of GNU's global source -# tagging system (see http://www.gnu.org/software/global/global.html). You -# will need version 4.8.6 or higher. - -USE_HTAGS = NO - -# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen -# will generate a verbatim copy of the header file for each class for -# which an include is specified. Set to NO to disable this. - -VERBATIM_HEADERS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the alphabetical class index -#--------------------------------------------------------------------------- - -# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index -# of all compounds will be generated. Enable this if the project -# contains a lot of classes, structs, unions or interfaces. - -ALPHABETICAL_INDEX = YES - -# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then -# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns -# in which this list will be split (can be a number in the range [1..20]) - -COLS_IN_ALPHA_INDEX = 1 - -# In case all classes in a project start with a common prefix, all -# classes will be put under the same header in the alphabetical index. -# The IGNORE_PREFIX tag can be used to specify one or more prefixes that -# should be ignored while generating the index headers. - -IGNORE_PREFIX = - -#--------------------------------------------------------------------------- -# configuration options related to the HTML output -#--------------------------------------------------------------------------- - -# If the GENERATE_HTML tag is set to YES (the default) Doxygen will -# generate HTML output. - -GENERATE_HTML = YES - -# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `html' will be used as the default path. - -HTML_OUTPUT = doxy - -# The HTML_FILE_EXTENSION tag can be used to specify the file extension for -# each generated HTML page (for example: .htm,.php,.asp). If it is left blank -# doxygen will generate files with .html extension. - -HTML_FILE_EXTENSION = .html - -# The HTML_HEADER tag can be used to specify a personal HTML header for -# each generated HTML page. If it is left blank doxygen will generate a -# standard header. Note that when using a custom header you are responsible -# for the proper inclusion of any scripts and style sheets that doxygen -# needs, which is dependent on the configuration options used. -# It is advised to generate a default header using "doxygen -w html -# header.html footer.html stylesheet.css YourConfigFile" and then modify -# that header. Note that the header is subject to change so you typically -# have to redo this when upgrading to a newer version of doxygen or when -# changing the value of configuration settings such as GENERATE_TREEVIEW! - -HTML_HEADER = myheader.html - -# The HTML_FOOTER tag can be used to specify a personal HTML footer for -# each generated HTML page. If it is left blank doxygen will generate a -# standard footer. - -HTML_FOOTER = myfooter.html - -# The HTML_STYLESHEET tag can be used to specify a user-defined cascading -# style sheet that is used by each HTML page. It can be used to -# fine-tune the look of the HTML output. If left blank doxygen will -# generate a default style sheet. Note that it is recommended to use -# HTML_EXTRA_STYLESHEET instead of this one, as it is more robust and this -# tag will in the future become obsolete. - -HTML_STYLESHEET = qmcpack.css - -# The HTML_EXTRA_STYLESHEET tag can be used to specify an additional -# user-defined cascading style sheet that is included after the standard -# style sheets created by doxygen. Using this option one can overrule -# certain style aspects. This is preferred over using HTML_STYLESHEET -# since it does not replace the standard style sheet and is therefor more -# robust against future updates. Doxygen will copy the style sheet file to -# the output directory. - -HTML_EXTRA_STYLESHEET = - -# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or -# other source files which should be copied to the HTML output directory. Note -# that these files will be copied to the base HTML output directory. Use the -# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these -# files. In the HTML_STYLESHEET file, use the file name only. Also note that -# the files will be copied as-is; there are no commands or markers available. - -HTML_EXTRA_FILES = - -# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. -# Doxygen will adjust the colors in the style sheet and background images -# according to this color. Hue is specified as an angle on a colorwheel, -# see http://en.wikipedia.org/wiki/Hue for more information. -# For instance the value 0 represents red, 60 is yellow, 120 is green, -# 180 is cyan, 240 is blue, 300 purple, and 360 is red again. -# The allowed range is 0 to 359. - -HTML_COLORSTYLE_HUE = 220 - -# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of -# the colors in the HTML output. For a value of 0 the output will use -# grayscales only. A value of 255 will produce the most vivid colors. - -HTML_COLORSTYLE_SAT = 100 - -# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to -# the luminance component of the colors in the HTML output. Values below -# 100 gradually make the output lighter, whereas values above 100 make -# the output darker. The value divided by 100 is the actual gamma applied, -# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2, -# and 100 does not change the gamma. - -HTML_COLORSTYLE_GAMMA = 80 - -# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML -# page will contain the date and time when the page was generated. Setting -# this to NO can help when comparing the output of multiple runs. - -HTML_TIMESTAMP = YES - -# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML -# documentation will contain sections that can be hidden and shown after the -# page has loaded. - -HTML_DYNAMIC_SECTIONS = NO - -# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of -# entries shown in the various tree structured indices initially; the user -# can expand and collapse entries dynamically later on. Doxygen will expand -# the tree to such a level that at most the specified number of entries are -# visible (unless a fully collapsed tree already exceeds this amount). -# So setting the number of entries 1 will produce a full collapsed tree by -# default. 0 is a special value representing an infinite number of entries -# and will result in a full expanded tree by default. - -HTML_INDEX_NUM_ENTRIES = 100 - -# If the GENERATE_DOCSET tag is set to YES, additional index files -# will be generated that can be used as input for Apple's Xcode 3 -# integrated development environment, introduced with OSX 10.5 (Leopard). -# To create a documentation set, doxygen will generate a Makefile in the -# HTML output directory. Running make will produce the docset in that -# directory and running "make install" will install the docset in -# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find -# it at startup. -# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html -# for more information. - -GENERATE_DOCSET = NO - -# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the -# feed. A documentation feed provides an umbrella under which multiple -# documentation sets from a single provider (such as a company or product suite) -# can be grouped. - -DOCSET_FEEDNAME = "Doxygen generated docs" - -# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that -# should uniquely identify the documentation set bundle. This should be a -# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen -# will append .docset to the name. - -DOCSET_BUNDLE_ID = org.doxygen.Project - -# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely -# identify the documentation publisher. This should be a reverse domain-name -# style string, e.g. com.mycompany.MyDocSet.documentation. - -DOCSET_PUBLISHER_ID = org.doxygen.Publisher - -# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher. - -DOCSET_PUBLISHER_NAME = Publisher - -# If the GENERATE_HTMLHELP tag is set to YES, additional index files -# will be generated that can be used as input for tools like the -# Microsoft HTML help workshop to generate a compiled HTML help file (.chm) -# of the generated HTML documentation. - -GENERATE_HTMLHELP = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can -# be used to specify the file name of the resulting .chm file. You -# can add a path in front of the file if the result should not be -# written to the html output directory. - -CHM_FILE = - -# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can -# be used to specify the location (absolute path including file name) of -# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run -# the HTML help compiler on the generated index.hhp. - -HHC_LOCATION = - -# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag -# controls if a separate .chi index file is generated (YES) or that -# it should be included in the master .chm file (NO). - -GENERATE_CHI = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING -# is used to encode HtmlHelp index (hhk), content (hhc) and project file -# content. - -CHM_INDEX_ENCODING = - -# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag -# controls whether a binary table of contents is generated (YES) or a -# normal table of contents (NO) in the .chm file. - -BINARY_TOC = NO - -# The TOC_EXPAND flag can be set to YES to add extra items for group members -# to the contents of the HTML help documentation and to the tree view. - -TOC_EXPAND = YES - -# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and -# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated -# that can be used as input for Qt's qhelpgenerator to generate a -# Qt Compressed Help (.qch) of the generated HTML documentation. - -GENERATE_QHP = NO - -# If the QHG_LOCATION tag is specified, the QCH_FILE tag can -# be used to specify the file name of the resulting .qch file. -# The path specified is relative to the HTML output folder. - -QCH_FILE = - -# The QHP_NAMESPACE tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#namespace - -QHP_NAMESPACE = org.doxygen.Project - -# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#virtual-folders - -QHP_VIRTUAL_FOLDER = doc - -# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to -# add. For more information please see -# http://doc.trolltech.com/qthelpproject.html#custom-filters - -QHP_CUST_FILTER_NAME = - -# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the -# custom filter to add. For more information please see -# -# Qt Help Project / Custom Filters. - -QHP_CUST_FILTER_ATTRS = - -# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this -# project's -# filter section matches. -# -# Qt Help Project / Filter Attributes. - -QHP_SECT_FILTER_ATTRS = - -# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can -# be used to specify the location of Qt's qhelpgenerator. -# If non-empty doxygen will try to run qhelpgenerator on the generated -# .qhp file. - -QHG_LOCATION = - -# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files -# will be generated, which together with the HTML files, form an Eclipse help -# plugin. To install this plugin and make it available under the help contents -# menu in Eclipse, the contents of the directory containing the HTML and XML -# files needs to be copied into the plugins directory of eclipse. The name of -# the directory within the plugins directory should be the same as -# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before -# the help appears. - -GENERATE_ECLIPSEHELP = NO - -# A unique identifier for the eclipse help plugin. When installing the plugin -# the directory name containing the HTML and XML files should also have -# this name. - -ECLIPSE_DOC_ID = org.doxygen.Project - -# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) -# at top of each HTML page. The value NO (the default) enables the index and -# the value YES disables it. Since the tabs have the same information as the -# navigation tree you can set this option to NO if you already set -# GENERATE_TREEVIEW to YES. - -DISABLE_INDEX = NO - -# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index -# structure should be generated to display hierarchical information. -# If the tag value is set to YES, a side panel will be generated -# containing a tree-like index structure (just like the one that -# is generated for HTML Help). For this to work a browser that supports -# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). -# Windows users are probably better off using the HTML help feature. -# Since the tree basically has the same information as the tab index you -# could consider to set DISABLE_INDEX to NO when enabling this option. - -GENERATE_TREEVIEW = YES - -# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values -# (range [0,1..20]) that doxygen will group on one line in the generated HTML -# documentation. Note that a value of 0 will completely suppress the enum -# values from appearing in the overview section. - -ENUM_VALUES_PER_LINE = 1 - -# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be -# used to set the initial width (in pixels) of the frame in which the tree -# is shown. - -TREEVIEW_WIDTH = 250 - -# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open -# links to external symbols imported via tag files in a separate window. - -EXT_LINKS_IN_WINDOW = NO - -# Use this tag to change the font size of Latex formulas included -# as images in the HTML documentation. The default is 10. Note that -# when you change the font size after a successful doxygen run you need -# to manually remove any form_*.png images from the HTML output directory -# to force them to be regenerated. - -FORMULA_FONTSIZE = 10 - -# Use the FORMULA_TRANPARENT tag to determine whether or not the images -# generated for formulas are transparent PNGs. Transparent PNGs are -# not supported properly for IE 6.0, but are supported on all modern browsers. -# Note that when changing this option you need to delete any form_*.png files -# in the HTML output before the changes have effect. - -FORMULA_TRANSPARENT = YES - -# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax -# (see http://www.mathjax.org) which uses client side Javascript for the -# rendering instead of using prerendered bitmaps. Use this if you do not -# have LaTeX installed or if you want to formulas look prettier in the HTML -# output. When enabled you may also need to install MathJax separately and -# configure the path to it using the MATHJAX_RELPATH option. - -USE_MATHJAX = NO - -# When MathJax is enabled you can set the default output format to be used for -# thA MathJax output. Supported types are HTML-CSS, NativeMML (i.e. MathML) and -# SVG. The default value is HTML-CSS, which is slower, but has the best -# compatibility. - -MATHJAX_FORMAT = HTML-CSS - -# When MathJax is enabled you need to specify the location relative to the -# HTML output directory using the MATHJAX_RELPATH option. The destination -# directory should contain the MathJax.js script. For instance, if the mathjax -# directory is located at the same level as the HTML output directory, then -# MATHJAX_RELPATH should be ../mathjax. The default value points to -# the MathJax Content Delivery Network so you can quickly see the result without -# installing MathJax. -# However, it is strongly recommended to install a local -# copy of MathJax from http://www.mathjax.org before deployment. - -MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest - -# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension -# names that should be enabled during MathJax rendering. - -MATHJAX_EXTENSIONS = - -# When the SEARCHENGINE tag is enabled doxygen will generate a search box -# for the HTML output. The underlying search engine uses javascript -# and DHTML and should work on any modern browser. Note that when using -# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets -# (GENERATE_DOCSET) there is already a search function so this one should -# typically be disabled. For large projects the javascript based search engine -# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. - -SEARCHENGINE = YES - -# When the SERVER_BASED_SEARCH tag is enabled the search engine will be -# implemented using a web server instead of a web client using Javascript. -# There are two flavours of web server based search depending on the -# EXTERNAL_SEARCH setting. When disabled, doxygen will generate a PHP script for -# searching and an index file used by the script. When EXTERNAL_SEARCH is -# enabled the indexing and searching needs to be provided by external tools. -# See the manual for details. - -SERVER_BASED_SEARCH = NO - -# When EXTERNAL_SEARCH is enabled doxygen will no longer generate the PHP -# script for searching. Instead the search results are written to an XML file -# which needs to be processed by an external indexer. Doxygen will invoke an -# external search engine pointed to by the SEARCHENGINE_URL option to obtain -# the search results. Doxygen ships with an example indexer (doxyindexer) and -# search engine (doxysearch.cgi) which are based on the open source search engine -# library Xapian. See the manual for configuration details. - -EXTERNAL_SEARCH = NO - -# The SEARCHENGINE_URL should point to a search engine hosted by a web server -# which will returned the search results when EXTERNAL_SEARCH is enabled. -# Doxygen ships with an example search engine (doxysearch) which is based on -# the open source search engine library Xapian. See the manual for configuration -# details. - -SEARCHENGINE_URL = - -# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed -# search data is written to a file for indexing by an external tool. With the -# SEARCHDATA_FILE tag the name of this file can be specified. - -SEARCHDATA_FILE = searchdata.xml - -# When SERVER_BASED_SEARCH AND EXTERNAL_SEARCH are both enabled the -# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is -# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple -# projects and redirect the results back to the right project. - -EXTERNAL_SEARCH_ID = - -# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen -# projects other than the one defined by this configuration file, but that are -# all added to the same external search index. Each project needs to have a -# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id -# of to a relative location where the documentation can be found. -# The format is: EXTRA_SEARCH_MAPPINGS = id1=loc1 id2=loc2 ... - -EXTRA_SEARCH_MAPPINGS = - -#--------------------------------------------------------------------------- -# configuration options related to the LaTeX output -#--------------------------------------------------------------------------- - -# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will -# generate Latex output. - -GENERATE_LATEX = NO - -# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `latex' will be used as the default path. - -LATEX_OUTPUT = latex - -# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be -# invoked. If left blank `latex' will be used as the default command name. -# Note that when enabling USE_PDFLATEX this option is only used for -# generating bitmaps for formulas in the HTML output, but not in the -# Makefile that is written to the output directory. - -LATEX_CMD_NAME = latex - -# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to -# generate index for LaTeX. If left blank `makeindex' will be used as the -# default command name. - -MAKEINDEX_CMD_NAME = makeindex - -# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact -# LaTeX documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_LATEX = NO - -# The PAPER_TYPE tag can be used to set the paper type that is used -# by the printer. Possible values are: a4, letter, legal and -# executive. If left blank a4wide will be used. - -PAPER_TYPE = letter - -# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX -# packages that should be included in the LaTeX output. - -EXTRA_PACKAGES = - -# The LATEX_HEADER tag can be used to specify a personal LaTeX header for -# the generated latex document. The header should contain everything until -# the first chapter. If it is left blank doxygen will generate a -# standard header. Notice: only use this tag if you know what you are doing! - -LATEX_HEADER = - -# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for -# the generated latex document. The footer should contain everything after -# the last chapter. If it is left blank doxygen will generate a -# standard footer. Notice: only use this tag if you know what you are doing! - -LATEX_FOOTER = - -# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated -# is prepared for conversion to pdf (using ps2pdf). The pdf file will -# contain links (just like the HTML output) instead of page references -# This makes the output suitable for online browsing using a pdf viewer. - -PDF_HYPERLINKS = NO - -# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of -# plain latex in the generated Makefile. Set this option to YES to get a -# higher quality PDF documentation. - -USE_PDFLATEX = NO - -# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. -# command to the generated LaTeX files. This will instruct LaTeX to keep -# running if errors occur, instead of asking the user for help. -# This option is also used when generating formulas in HTML. - -LATEX_BATCHMODE = NO - -# If LATEX_HIDE_INDICES is set to YES then doxygen will not -# include the index chapters (such as File Index, Compound Index, etc.) -# in the output. - -LATEX_HIDE_INDICES = NO - -# If LATEX_SOURCE_CODE is set to YES then doxygen will include -# source code with syntax highlighting in the LaTeX output. -# Note that which sources are shown also depends on other settings -# such as SOURCE_BROWSER. - -LATEX_SOURCE_CODE = NO - -# The LATEX_BIB_STYLE tag can be used to specify the style to use for the -# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See -# http://en.wikipedia.org/wiki/BibTeX for more info. - -LATEX_BIB_STYLE = plain - -#--------------------------------------------------------------------------- -# configuration options related to the RTF output -#--------------------------------------------------------------------------- - -# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output -# The RTF output is optimized for Word 97 and may not look very pretty with -# other RTF readers or editors. - -GENERATE_RTF = NO - -# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `rtf' will be used as the default path. - -RTF_OUTPUT = rtf - -# If the COMPACT_RTF tag is set to YES Doxygen generates more compact -# RTF documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_RTF = NO - -# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated -# will contain hyperlink fields. The RTF file will -# contain links (just like the HTML output) instead of page references. -# This makes the output suitable for online browsing using WORD or other -# programs which support those fields. -# Note: wordpad (write) and others do not support links. - -RTF_HYPERLINKS = NO - -# Load style sheet definitions from file. Syntax is similar to doxygen's -# config file, i.e. a series of assignments. You only have to provide -# replacements, missing definitions are set to their default value. - -RTF_STYLESHEET_FILE = - -# Set optional variables used in the generation of an rtf document. -# Syntax is similar to doxygen's config file. - -RTF_EXTENSIONS_FILE = - -#--------------------------------------------------------------------------- -# configuration options related to the man page output -#--------------------------------------------------------------------------- - -# If the GENERATE_MAN tag is set to YES (the default) Doxygen will -# generate man pages - -GENERATE_MAN = NO - -# The MAN_OUTPUT tag is used to specify where the man pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `man' will be used as the default path. - -MAN_OUTPUT = man - -# The MAN_EXTENSION tag determines the extension that is added to -# the generated man pages (default is the subroutine's section .3) - -MAN_EXTENSION = .3 - -# If the MAN_LINKS tag is set to YES and Doxygen generates man output, -# then it will generate one additional man file for each entity -# documented in the real man page(s). These additional files -# only source the real man page, but without them the man command -# would be unable to find the correct page. The default is NO. - -MAN_LINKS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the XML output -#--------------------------------------------------------------------------- - -# If the GENERATE_XML tag is set to YES Doxygen will -# generate an XML file that captures the structure of -# the code including all documentation. - -GENERATE_XML = NO - -# The XML_OUTPUT tag is used to specify where the XML pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `xml' will be used as the default path. - -XML_OUTPUT = xml - -# The XML_SCHEMA tag can be used to specify an XML schema, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -XML_SCHEMA = - -# The XML_DTD tag can be used to specify an XML DTD, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -XML_DTD = - -# If the XML_PROGRAMLISTING tag is set to YES Doxygen will -# dump the program listings (including syntax highlighting -# and cross-referencing information) to the XML output. Note that -# enabling this will significantly increase the size of the XML output. - -XML_PROGRAMLISTING = YES - -#--------------------------------------------------------------------------- -# configuration options for the AutoGen Definitions output -#--------------------------------------------------------------------------- - -# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will -# generate an AutoGen Definitions (see autogen.sf.net) file -# that captures the structure of the code including all -# documentation. Note that this feature is still experimental -# and incomplete at the moment. - -GENERATE_AUTOGEN_DEF = NO - -#--------------------------------------------------------------------------- -# configuration options related to the Perl module output -#--------------------------------------------------------------------------- - -# If the GENERATE_PERLMOD tag is set to YES Doxygen will -# generate a Perl module file that captures the structure of -# the code including all documentation. Note that this -# feature is still experimental and incomplete at the -# moment. - -GENERATE_PERLMOD = NO - -# If the PERLMOD_LATEX tag is set to YES Doxygen will generate -# the necessary Makefile rules, Perl scripts and LaTeX code to be able -# to generate PDF and DVI output from the Perl module output. - -PERLMOD_LATEX = NO - -# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be -# nicely formatted so it can be parsed by a human reader. -# This is useful -# if you want to understand what is going on. -# On the other hand, if this -# tag is set to NO the size of the Perl module output will be much smaller -# and Perl will parse it just the same. - -PERLMOD_PRETTY = YES - -# The names of the make variables in the generated doxyrules.make file -# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. -# This is useful so different doxyrules.make files included by the same -# Makefile don't overwrite each other's variables. - -PERLMOD_MAKEVAR_PREFIX = - -#--------------------------------------------------------------------------- -# Configuration options related to the preprocessor -#--------------------------------------------------------------------------- - -# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will -# evaluate all C-preprocessor directives found in the sources and include -# files. - -ENABLE_PREPROCESSING = YES - -# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro -# names in the source code. If set to NO (the default) only conditional -# compilation will be performed. Macro expansion can be done in a controlled -# way by setting EXPAND_ONLY_PREDEF to YES. - -MACRO_EXPANSION = YES - -# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES -# then the macro expansion is limited to the macros specified with the -# PREDEFINED and EXPAND_AS_DEFINED tags. - -EXPAND_ONLY_PREDEF = YES - -# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files -# pointed to by INCLUDE_PATH will be searched when a #include is found. - -SEARCH_INCLUDES = NO - -# The INCLUDE_PATH tag can be used to specify one or more directories that -# contain include files that are not input files but should be processed by -# the preprocessor. - -INCLUDE_PATH = - -# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard -# patterns (like *.h and *.hpp) to filter out the header-files in the -# directories. If left blank, the patterns specified with FILE_PATTERNS will -# be used. - -INCLUDE_FILE_PATTERNS = - -# The PREDEFINED tag can be used to specify one or more macro names that -# are defined before the preprocessor is started (similar to the -D option of -# gcc). The argument of the tag is a list of macros of the form: name -# or name=definition (no spaces). If the definition and the = are -# omitted =1 is assumed. To prevent a macro definition from being -# undefined via #undef or recursively expanded use the := operator -# instead of the = operator. - -PREDEFINED = DOXYGEN_SHOULD_SKIP_THIS - -# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then -# this tag can be used to specify a list of macro names that should be expanded. -# The macro definition that is found in the sources will be used. -# Use the PREDEFINED tag if you want to use a different macro definition that -# overrules the definition found in the source code. - -EXPAND_AS_DEFINED = - -# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then -# doxygen's preprocessor will remove all references to function-like macros -# that are alone on a line, have an all uppercase name, and do not end with a -# semicolon, because these will confuse the parser if not removed. - -SKIP_FUNCTION_MACROS = YES - -#--------------------------------------------------------------------------- -# Configuration::additions related to external references -#--------------------------------------------------------------------------- - -# The TAGFILES option can be used to specify one or more tagfiles. For each -# tag file the location of the external documentation should be added. The -# format of a tag file without this location is as follows: -# -# TAGFILES = file1 file2 ... -# Adding location for the tag files is done as follows: -# -# TAGFILES = file1=loc1 "file2 = loc2" ... -# where "loc1" and "loc2" can be relative or absolute paths -# or URLs. Note that each tag file must have a unique name (where the name does -# NOT include the path). If a tag file is not located in the directory in which -# doxygen is run, you must also specify the path to the tagfile here. - -TAGFILES = - -# When a file name is specified after GENERATE_TAGFILE, doxygen will create -# a tag file that is based on the input files it reads. - -GENERATE_TAGFILE = qmc_doxygen_tags - -# If the ALLEXTERNALS tag is set to YES all external classes will be listed -# in the class index. If set to NO only the inherited external classes -# will be listed. - -ALLEXTERNALS = NO - -# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed -# in the modules index. If set to NO, only the current project's groups will -# be listed. - -EXTERNAL_GROUPS = YES - -# The PERL_PATH should be the absolute path and name of the perl script -# interpreter (i.e. the result of `which perl'). - -PERL_PATH = /usr/bin/perl - -#--------------------------------------------------------------------------- -# Configuration options related to the dot tool -#--------------------------------------------------------------------------- - -# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will -# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base -# or super classes. Setting the tag to NO turns the diagrams off. Note that -# this option also works with HAVE_DOT disabled, but it is recommended to -# install and use dot, since it yields more powerful graphs. - -CLASS_DIAGRAMS = YES - -# You can define message sequence charts within doxygen comments using the \msc -# command. Doxygen will then run the mscgen tool (see -# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the -# documentation. The MSCGEN_PATH tag allows you to specify the directory where -# the mscgen tool resides. If left empty the tool is assumed to be found in the -# default search path. - -MSCGEN_PATH = - -# If set to YES, the inheritance and collaboration graphs will hide -# inheritance and usage relations if the target is undocumented -# or is not a class. - -HIDE_UNDOC_RELATIONS = YES - -# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is -# available from the path. This tool is part of Graphviz, a graph visualization -# toolkit from AT&T and Lucent Bell Labs. The other options in this section -# have no effect if this option is set to NO (the default) - -HAVE_DOT = YES - -# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is -# allowed to run in parallel. When set to 0 (the default) doxygen will -# base this on the number of processors available in the system. You can set it -# explicitly to a value larger than 0 to get control over the balance -# between CPU load and processing speed. - -DOT_NUM_THREADS = 4 - -# By default doxygen will use the Helvetica font for all dot files that -# doxygen generates. When you want a differently looking font you can specify -# the font name using DOT_FONTNAME. You need to make sure dot is able to find -# the font, which can be done by putting it in a standard location or by setting -# the DOTFONTPATH environment variable or by setting DOT_FONTPATH to the -# directory containing the font. - -DOT_FONTNAME = Helvetica - -# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs. -# The default size is 10pt. - -DOT_FONTSIZE = 10 - -# By default doxygen will tell dot to use the Helvetica font. -# If you specify a different font using DOT_FONTNAME you can use DOT_FONTPATH to -# set the path where dot can find it. - -DOT_FONTPATH = - -# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect inheritance relations. Setting this tag to YES will force the -# CLASS_DIAGRAMS tag to NO. - -CLASS_GRAPH = YES - -# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect implementation dependencies (inheritance, containment, and -# class references variables) of the class with other documented classes. - -COLLABORATION_GRAPH = NO - -# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for groups, showing the direct groups dependencies - -GROUP_GRAPHS = YES - -# If the UML_LOOK tag is set to YES doxygen will generate inheritance and -# collaboration diagrams in a style similar to the OMG's Unified Modeling -# Language. - -UML_LOOK = NO - -# If the UML_LOOK tag is enabled, the fields and methods are shown inside -# the class node. If there are many fields or methods and many nodes the -# graph may become too big to be useful. The UML_LIMIT_NUM_FIELDS -# threshold limits the number of items for each type to make the size more -# manageable. Set this to 0 for no limit. Note that the threshold may be -# exceeded by 50% before the limit is enforced. - -UML_LIMIT_NUM_FIELDS = 10 - -# If set to YES, the inheritance and collaboration graphs will show the -# relations between templates and their instances. - -TEMPLATE_RELATIONS = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT -# tags are set to YES then doxygen will generate a graph for each documented -# file showing the direct and indirect include dependencies of the file with -# other documented files. - -INCLUDE_GRAPH = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and -# HAVE_DOT tags are set to YES then doxygen will generate a graph for each -# documented header file showing the documented files that directly or -# indirectly include this file. - -INCLUDED_BY_GRAPH = YES - -# If the CALL_GRAPH and HAVE_DOT options are set to YES then -# doxygen will generate a call dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable call graphs -# for selected functions only using the \callgraph command. - -CALL_GRAPH = YES - -# If the CALLER_GRAPH and HAVE_DOT tags are set to YES then -# doxygen will generate a caller dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable caller -# graphs for selected functions only using the \callergraph command. - -CALLER_GRAPH = NO - -# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen -# will generate a graphical hierarchy of all classes instead of a textual one. - -GRAPHICAL_HIERARCHY = YES - -# If the DIRECTORY_GRAPH and HAVE_DOT tags are set to YES -# then doxygen will show the dependencies a directory has on other directories -# in a graphical way. The dependency relations are determined by the #include -# relations between the files in the directories. - -DIRECTORY_GRAPH = NO - -# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images -# generated by dot. Possible values are svg, png, jpg, or gif. -# If left blank png will be used. If you choose svg you need to set -# HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible in IE 9+ (other browsers do not have this requirement). - -DOT_IMAGE_FORMAT = png - -# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to -# enable generation of interactive SVG images that allow zooming and panning. -# Note that this requires a modern browser other than Internet Explorer. -# Tested and working are Firefox, Chrome, Safari, and Opera. For IE 9+ you -# need to set HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible. Older versions of IE do not have SVG support. - -INTERACTIVE_SVG = NO - -# The tag DOT_PATH can be used to specify the path where the dot tool can be -# found. If left blank, it is assumed the dot tool can be found in the path. - -DOT_PATH = - -# The DOTFILE_DIRS tag can be used to specify one or more directories that -# contain dot files that are included in the documentation (see the -# \dotfile command). - -DOTFILE_DIRS = - -# The MSCFILE_DIRS tag can be used to specify one or more directories that -# contain msc files that are included in the documentation (see the -# \mscfile command). - -MSCFILE_DIRS = - -# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of -# nodes that will be shown in the graph. If the number of nodes in a graph -# becomes larger than this value, doxygen will truncate the graph, which is -# visualized by representing a node as a red box. Note that doxygen if the -# number of direct children of the root node in a graph is already larger than -# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note -# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH. - -DOT_GRAPH_MAX_NODES = 20 - -# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the -# graphs generated by dot. A depth value of 3 means that only nodes reachable -# from the root by following a path via at most 3 edges will be shown. Nodes -# that lay further from the root node will be omitted. Note that setting this -# option to 1 or 2 may greatly reduce the computation time needed for large -# code bases. Also note that the size of a graph can be further restricted by -# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction. - -MAX_DOT_GRAPH_DEPTH = 3 - -# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent -# background. This is disabled by default, because dot on Windows does not -# seem to support this out of the box. Warning: Depending on the platform used, -# enabling this option may lead to badly anti-aliased labels on the edges of -# a graph (i.e. they become hard to read). - -DOT_TRANSPARENT = NO - -# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output -# files in one run (i.e. multiple -o and -T options on the command line). This -# makes dot run faster, but since only newer versions of dot (>1.8.10) -# support this, this feature is disabled by default. - -DOT_MULTI_TARGETS = NO - -# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will -# generate a legend page explaining the meaning of the various boxes and -# arrows in the dot generated graphs. - -GENERATE_LEGEND = YES - -# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will -# remove the intermediate dot files that are used to generate -# the various graphs. - -DOT_CLEANUP = YES diff --git a/doxygen/attic/Doxyfile.ug b/doxygen/attic/Doxyfile.ug deleted file mode 100644 index a89cdb7fce..0000000000 --- a/doxygen/attic/Doxyfile.ug +++ /dev/null @@ -1,1881 +0,0 @@ -# Doxyfile 1.8.3.1 - -# This file describes the settings to be used by the documentation system -# doxygen (www.doxygen.org) for a project. -# -# All text after a hash (#) is considered a comment and will be ignored. -# The format is: -# TAG = value [value, ...] -# For lists items can also be appended using: -# TAG += value [value, ...] -# Values that contain spaces should be placed between quotes (" "). - -#--------------------------------------------------------------------------- -# Project related configuration options -#--------------------------------------------------------------------------- - -# This tag specifies the encoding used for all characters in the config file -# that follow. The default is UTF-8 which is also the encoding used for all -# text before the first occurrence of this tag. Doxygen uses libiconv (or the -# iconv built into libc) for the transcoding. See -# http://www.gnu.org/software/libiconv for the list of possible encodings. - -DOXYFILE_ENCODING = UTF-8 - -# The PROJECT_NAME tag is a single word (or sequence of words) that should -# identify the project. Note that if you do not use Doxywizard you need -# to put quotes around the project name if it contains spaces. - -PROJECT_NAME = QMCPACK - -# The PROJECT_NUMBER tag can be used to enter a project or revision number. -# This could be handy for archiving the generated documentation or -# if some version control system is used. - -PROJECT_NUMBER = 1.0 - -# Using the PROJECT_BRIEF tag one can provide an optional one line description -# for a project that appears at the top of each page and should give viewer -# a quick idea about the purpose of the project. Keep the description short. - -PROJECT_BRIEF = - -# With the PROJECT_LOGO tag one can specify an logo or icon that is -# included in the documentation. The maximum height of the logo should not -# exceed 55 pixels and the maximum width should not exceed 200 pixels. -# Doxygen will copy the logo to the output directory. - -PROJECT_LOGO = - -# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) -# base path where the generated documentation will be put. -# If a relative path is entered, it will be relative to the location -# where doxygen was started. If left blank the current directory will be used. - -OUTPUT_DIRECTORY = /Users/ihk/public_html/qmcpack -#OUTPUT_DIRECTORY = /Users/ihk/svnwork/qmcpack-trunk/docs - -# If the CREATE_SUBDIRS tag is set to YES, then doxygen will create -# 4096 sub-directories (in 2 levels) under the output directory of each output -# format and will distribute the generated files over these directories. -# Enabling this option can be useful when feeding doxygen a huge amount of -# source files, where putting all generated files in the same directory would -# otherwise cause performance problems for the file system. - -CREATE_SUBDIRS = NO - -# The OUTPUT_LANGUAGE tag is used to specify the language in which all -# documentation generated by doxygen is written. Doxygen will use this -# information to generate all constant output in the proper language. -# The default language is English, other supported languages are: -# Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional, -# Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German, -# Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English -# messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian, -# Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrillic, Slovak, -# Slovene, Spanish, Swedish, Ukrainian, and Vietnamese. - -OUTPUT_LANGUAGE = English - -# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will -# include brief member descriptions after the members that are listed in -# the file and class documentation (similar to JavaDoc). -# Set to NO to disable this. - -BRIEF_MEMBER_DESC = YES - -# If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend -# the brief description of a member or function before the detailed description. -# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the -# brief descriptions will be completely suppressed. - -REPEAT_BRIEF = YES - -# This tag implements a quasi-intelligent brief description abbreviator -# that is used to form the text in various listings. Each string -# in this list, if found as the leading text of the brief description, will be -# stripped from the text and the result after processing the whole list, is -# used as the annotated text. Otherwise, the brief description is used as-is. -# If left blank, the following values are used ("$name" is automatically -# replaced with the name of the entity): "The $name class" "The $name widget" -# "The $name file" "is" "provides" "specifies" "contains" -# "represents" "a" "an" "the" - -ABBREVIATE_BRIEF = - -# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then -# Doxygen will generate a detailed section even if there is only a brief -# description. - -ALWAYS_DETAILED_SEC = NO - -# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all -# inherited members of a class in the documentation of that class as if those -# members were ordinary class members. Constructors, destructors and assignment -# operators of the base classes will not be shown. - -INLINE_INHERITED_MEMB = NO - -# If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full -# path before files name in the file list and in the header files. If set -# to NO the shortest path that makes the file name unique will be used. - -FULL_PATH_NAMES = YES - -# If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag -# can be used to strip a user-defined part of the path. Stripping is -# only done if one of the specified strings matches the left-hand part of -# the path. The tag can be used to show relative paths in the file list. -# If left blank the directory from which doxygen is run is used as the -# path to strip. Note that you specify absolute paths here, but also -# relative paths, which will be relative from the directory where doxygen is -# started. - -STRIP_FROM_PATH = /Users/ihk/svnwork/qmcpack-trunk/src \ - /Users/ihk/svnwork/qmcpack-trunk/docs - -# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of -# the path mentioned in the documentation of a class, which tells -# the reader which header file to include in order to use a class. -# If left blank only the name of the header file containing the class -# definition is used. Otherwise one should specify the include paths that -# are normally passed to the compiler using the -I flag. - -STRIP_FROM_INC_PATH = - -# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter -# (but less readable) file names. This can be useful if your file system -# doesn't support long names like on DOS, Mac, or CD-ROM. - -SHORT_NAMES = YES - -# If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen -# will interpret the first line (until the first dot) of a JavaDoc-style -# comment as the brief description. If set to NO, the JavaDoc -# comments will behave just like regular Qt-style comments -# (thus requiring an explicit @brief command for a brief description.) - -JAVADOC_AUTOBRIEF = YES - -# If the QT_AUTOBRIEF tag is set to YES then Doxygen will -# interpret the first line (until the first dot) of a Qt-style -# comment as the brief description. If set to NO, the comments -# will behave just like regular Qt-style comments (thus requiring -# an explicit \brief command for a brief description.) - -QT_AUTOBRIEF = NO - -# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen -# treat a multi-line C++ special comment block (i.e. a block of //! or /// -# comments) as a brief description. This used to be the default behaviour. -# The new default is to treat a multi-line C++ comment block as a detailed -# description. Set this tag to YES if you prefer the old behaviour instead. - -MULTILINE_CPP_IS_BRIEF = NO - -# If the INHERIT_DOCS tag is set to YES (the default) then an undocumented -# member inherits the documentation from any documented member that it -# re-implements. - -INHERIT_DOCS = YES - -# If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce -# a new page for each member. If set to NO, the documentation of a member will -# be part of the file/class/namespace that contains it. - -SEPARATE_MEMBER_PAGES = NO - -# The TAB_SIZE tag can be used to set the number of spaces in a tab. -# Doxygen uses this value to replace tabs by spaces in code fragments. - -TAB_SIZE = 2 - -# This tag can be used to specify a number of aliases that acts -# as commands in the documentation. An alias has the form "name=value". -# For example adding "sideeffect=\par Side Effects:\n" will allow you to -# put the command \sideeffect (or @sideeffect) in the documentation, which -# will result in a user-defined paragraph with heading "Side Effects:". -# You can put \n's in the value part of an alias to insert newlines. - -ALIASES = - -# This tag can be used to specify a number of word-keyword mappings (TCL only). -# A mapping has the form "name=value". For example adding -# "class=itcl::class" will allow you to use the command class in the -# itcl::class meaning. - -TCL_SUBST = - -# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C -# sources only. Doxygen will then generate output that is more tailored for C. -# For instance, some of the names that are used will be different. The list -# of all members will be omitted, etc. - -OPTIMIZE_OUTPUT_FOR_C = NO - -# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java -# sources only. Doxygen will then generate output that is more tailored for -# Java. For instance, namespaces will be presented as packages, qualified -# scopes will look different, etc. - -OPTIMIZE_OUTPUT_JAVA = NO - -# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran -# sources only. Doxygen will then generate output that is more tailored for -# Fortran. - -OPTIMIZE_FOR_FORTRAN = NO - -# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL -# sources. Doxygen will then generate output that is tailored for -# VHDL. - -OPTIMIZE_OUTPUT_VHDL = NO - -# Doxygen selects the parser to use depending on the extension of the files it -# parses. With this tag you can assign which parser to use for a given -# extension. Doxygen has a built-in mapping, but you can override or extend it -# using this tag. The format is ext=language, where ext is a file extension, -# and language is one of the parsers supported by doxygen: IDL, Java, -# Javascript, CSharp, C, C++, D, PHP, Objective-C, Python, Fortran, VHDL, C, -# C++. For instance to make doxygen treat .inc files as Fortran files (default -# is PHP), and .f files as C (default is Fortran), use: inc=Fortran f=C. Note -# that for custom extensions you also need to set FILE_PATTERNS otherwise the -# files are not read by doxygen. - -EXTENSION_MAPPING = - -# If MARKDOWN_SUPPORT is enabled (the default) then doxygen pre-processes all -# comments according to the Markdown format, which allows for more readable -# documentation. See http://daringfireball.net/projects/markdown/ for details. -# The output of markdown processing is further processed by doxygen, so you -# can mix doxygen, HTML, and XML commands with Markdown formatting. -# Disable only in case of backward compatibilities issues. - -MARKDOWN_SUPPORT = YES - -# When enabled doxygen tries to link words that correspond to documented classes, -# or namespaces to their corresponding documentation. Such a link can be -# prevented in individual cases by by putting a % sign in front of the word or -# globally by setting AUTOLINK_SUPPORT to NO. - -AUTOLINK_SUPPORT = YES - -# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want -# to include (a tag file for) the STL sources as input, then you should -# set this tag to YES in order to let doxygen match functions declarations and -# definitions whose arguments contain STL classes (e.g. func(std::string); v.s. -# func(std::string) {}). This also makes the inheritance and collaboration -# diagrams that involve STL classes more complete and accurate. - -BUILTIN_STL_SUPPORT = NO - -# If you use Microsoft's C++/CLI language, you should set this option to YES to -# enable parsing support. - -CPP_CLI_SUPPORT = NO - -# Set the SIP_SUPPORT tag to YES if your project consists of sip sources only. -# Doxygen will parse them like normal C++ but will assume all classes use public -# instead of private inheritance when no explicit protection keyword is present. - -SIP_SUPPORT = NO - -# For Microsoft's IDL there are propget and propput attributes to indicate -# getter and setter methods for a property. Setting this option to YES (the -# default) will make doxygen replace the get and set methods by a property in -# the documentation. This will only work if the methods are indeed getting or -# setting a simple type. If this is not the case, or you want to show the -# methods anyway, you should set this option to NO. - -IDL_PROPERTY_SUPPORT = YES - -# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC -# tag is set to YES, then doxygen will reuse the documentation of the first -# member in the group (if any) for the other members of the group. By default -# all members of a group must be documented explicitly. - -DISTRIBUTE_GROUP_DOC = NO - -# Set the SUBGROUPING tag to YES (the default) to allow class member groups of -# the same type (for instance a group of public functions) to be put as a -# subgroup of that type (e.g. under the Public Functions section). Set it to -# NO to prevent subgrouping. Alternatively, this can be done per class using -# the \nosubgrouping command. - -SUBGROUPING = YES - -# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and -# unions are shown inside the group in which they are included (e.g. using -# @ingroup) instead of on a separate page (for HTML and Man pages) or -# section (for LaTeX and RTF). - -INLINE_GROUPED_CLASSES = YES - -# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and -# unions with only public data fields will be shown inline in the documentation -# of the scope in which they are defined (i.e. file, namespace, or group -# documentation), provided this scope is documented. If set to NO (the default), -# structs, classes, and unions are shown on a separate page (for HTML and Man -# pages) or section (for LaTeX and RTF). - -INLINE_SIMPLE_STRUCTS = YES - -# When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum -# is documented as struct, union, or enum with the name of the typedef. So -# typedef struct TypeS {} TypeT, will appear in the documentation as a struct -# with name TypeT. When disabled the typedef will appear as a member of a file, -# namespace, or class. And the struct will be named TypeS. This can typically -# be useful for C code in case the coding convention dictates that all compound -# types are typedef'ed and only the typedef is referenced, never the tag name. - -TYPEDEF_HIDES_STRUCT = NO - -# The SYMBOL_CACHE_SIZE determines the size of the internal cache use to -# determine which symbols to keep in memory and which to flush to disk. -# When the cache is full, less often used symbols will be written to disk. -# For small to medium size projects (<1000 input files) the default value is -# probably good enough. For larger projects a too small cache size can cause -# doxygen to be busy swapping symbols to and from disk most of the time -# causing a significant performance penalty. -# If the system has enough physical memory increasing the cache will improve the -# performance by keeping more symbols in memory. Note that the value works on -# a logarithmic scale so increasing the size by one will roughly double the -# memory usage. The cache size is given by this formula: -# 2^(16+SYMBOL_CACHE_SIZE). The valid range is 0..9, the default is 0, -# corresponding to a cache size of 2^16 = 65536 symbols. - -SYMBOL_CACHE_SIZE = 0 - -# Similar to the SYMBOL_CACHE_SIZE the size of the symbol lookup cache can be -# set using LOOKUP_CACHE_SIZE. This cache is used to resolve symbols given -# their name and scope. Since this can be an expensive process and often the -# same symbol appear multiple times in the code, doxygen keeps a cache of -# pre-resolved symbols. If the cache is too small doxygen will become slower. -# If the cache is too large, memory is wasted. The cache size is given by this -# formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range is 0..9, the default is 0, -# corresponding to a cache size of 2^16 = 65536 symbols. - -LOOKUP_CACHE_SIZE = 0 - -#--------------------------------------------------------------------------- -# Build related configuration options -#--------------------------------------------------------------------------- - -# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in -# documentation are documented, even if no documentation was available. -# Private class members and static file members will be hidden unless -# the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES - -EXTRACT_ALL = YES - -# If the EXTRACT_PRIVATE tag is set to YES all private members of a class -# will be included in the documentation. - -EXTRACT_PRIVATE = YES - -# If the EXTRACT_PACKAGE tag is set to YES all members with package or internal -# scope will be included in the documentation. - -EXTRACT_PACKAGE = NO - -# If the EXTRACT_STATIC tag is set to YES all static members of a file -# will be included in the documentation. - -EXTRACT_STATIC = YES - -# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) -# defined locally in source files will be included in the documentation. -# If set to NO only classes defined in header files are included. - -EXTRACT_LOCAL_CLASSES = YES - -# This flag is only useful for Objective-C code. When set to YES local -# methods, which are defined in the implementation section but not in -# the interface are included in the documentation. -# If set to NO (the default) only methods in the interface are included. - -EXTRACT_LOCAL_METHODS = NO - -# If this flag is set to YES, the members of anonymous namespaces will be -# extracted and appear in the documentation as a namespace called -# 'anonymous_namespace{file}', where file will be replaced with the base -# name of the file that contains the anonymous namespace. By default -# anonymous namespaces are hidden. - -EXTRACT_ANON_NSPACES = NO - -# If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all -# undocumented members of documented classes, files or namespaces. -# If set to NO (the default) these members will be included in the -# various overviews, but no documentation section is generated. -# This option has no effect if EXTRACT_ALL is enabled. - -HIDE_UNDOC_MEMBERS = NO - -# If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all -# undocumented classes that are normally visible in the class hierarchy. -# If set to NO (the default) these classes will be included in the various -# overviews. This option has no effect if EXTRACT_ALL is enabled. - -HIDE_UNDOC_CLASSES = NO - -# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all -# friend (class|struct|union) declarations. -# If set to NO (the default) these declarations will be included in the -# documentation. - -HIDE_FRIEND_COMPOUNDS = NO - -# If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any -# documentation blocks found inside the body of a function. -# If set to NO (the default) these blocks will be appended to the -# function's detailed documentation block. - -HIDE_IN_BODY_DOCS = NO - -# The INTERNAL_DOCS tag determines if documentation -# that is typed after a \internal command is included. If the tag is set -# to NO (the default) then the documentation will be excluded. -# Set it to YES to include the internal documentation. - -INTERNAL_DOCS = NO - -# If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate -# file names in lower-case letters. If set to YES upper-case letters are also -# allowed. This is useful if you have classes or files whose names only differ -# in case and if your file system supports case sensitive file names. Windows -# and Mac users are advised to set this option to NO. - -CASE_SENSE_NAMES = YES - -# If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen -# will show members with their full class and namespace scopes in the -# documentation. If set to YES the scope will be hidden. - -HIDE_SCOPE_NAMES = YES - -# If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen -# will put a list of the files that are included by a file in the documentation -# of that file. - -SHOW_INCLUDE_FILES = NO - -# If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen -# will list include files with double quotes in the documentation -# rather than with sharp brackets. - -FORCE_LOCAL_INCLUDES = NO - -# If the INLINE_INFO tag is set to YES (the default) then a tag [inline] -# is inserted in the documentation for inline members. - -INLINE_INFO = YES - -# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen -# will sort the (detailed) documentation of file and class members -# alphabetically by member name. If set to NO the members will appear in -# declaration order. - -SORT_MEMBER_DOCS = YES - -# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the -# brief documentation of file, namespace and class members alphabetically -# by member name. If set to NO (the default) the members will appear in -# declaration order. - -SORT_BRIEF_DOCS = NO - -# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen -# will sort the (brief and detailed) documentation of class members so that -# constructors and destructors are listed first. If set to NO (the default) -# the constructors will appear in the respective orders defined by -# SORT_MEMBER_DOCS and SORT_BRIEF_DOCS. -# This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO -# and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO. - -SORT_MEMBERS_CTORS_1ST = NO - -# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the -# hierarchy of group names into alphabetical order. If set to NO (the default) -# the group names will appear in their defined order. - -SORT_GROUP_NAMES = NO - -# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be -# sorted by fully-qualified names, including namespaces. If set to -# NO (the default), the class list will be sorted only by class name, -# not including the namespace part. -# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. -# Note: This option applies only to the class list, not to the -# alphabetical list. - -SORT_BY_SCOPE_NAME = NO - -# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to -# do proper type resolution of all parameters of a function it will reject a -# match between the prototype and the implementation of a member function even -# if there is only one candidate or it is obvious which candidate to choose -# by doing a simple string match. By disabling STRICT_PROTO_MATCHING doxygen -# will still accept a match between prototype and implementation in such cases. - -STRICT_PROTO_MATCHING = NO - -# The GENERATE_TODOLIST tag can be used to enable (YES) or -# disable (NO) the todo list. This list is created by putting \todo -# commands in the documentation. - -GENERATE_TODOLIST = YES - -# The GENERATE_TESTLIST tag can be used to enable (YES) or -# disable (NO) the test list. This list is created by putting \test -# commands in the documentation. - -GENERATE_TESTLIST = YES - -# The GENERATE_BUGLIST tag can be used to enable (YES) or -# disable (NO) the bug list. This list is created by putting \bug -# commands in the documentation. - -GENERATE_BUGLIST = YES - -# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or -# disable (NO) the deprecated list. This list is created by putting -# \deprecated commands in the documentation. - -GENERATE_DEPRECATEDLIST= YES - -# The ENABLED_SECTIONS tag can be used to enable conditional -# documentation sections, marked by \if section-label ... \endif -# and \cond section-label ... \endcond blocks. - -ENABLED_SECTIONS = - -# The MAX_INITIALIZER_LINES tag determines the maximum number of lines -# the initial value of a variable or macro consists of for it to appear in -# the documentation. If the initializer consists of more lines than specified -# here it will be hidden. Use a value of 0 to hide initializers completely. -# The appearance of the initializer of individual variables and macros in the -# documentation can be controlled using \showinitializer or \hideinitializer -# command in the documentation regardless of this setting. - -MAX_INITIALIZER_LINES = 30 - -# Set the SHOW_USED_FILES tag to NO to disable the list of files generated -# at the bottom of the documentation of classes and structs. If set to YES the -# list will mention the files that were used to generate the documentation. - -SHOW_USED_FILES = YES - -# Set the SHOW_FILES tag to NO to disable the generation of the Files page. -# This will remove the Files entry from the Quick Index and from the -# Folder Tree View (if specified). The default is YES. - -SHOW_FILES = YES - -# Set the SHOW_NAMESPACES tag to NO to disable the generation of the -# Namespaces page. -# This will remove the Namespaces entry from the Quick Index -# and from the Folder Tree View (if specified). The default is YES. - -SHOW_NAMESPACES = YES - -# The FILE_VERSION_FILTER tag can be used to specify a program or script that -# doxygen should invoke to get the current version for each file (typically from -# the version control system). Doxygen will invoke the program by executing (via -# popen()) the command , where is the value of -# the FILE_VERSION_FILTER tag, and is the name of an input file -# provided by doxygen. Whatever the program writes to standard output -# is used as the file version. See the manual for examples. - -FILE_VERSION_FILTER = - -# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed -# by doxygen. The layout file controls the global structure of the generated -# output files in an output format independent way. To create the layout file -# that represents doxygen's defaults, run doxygen with the -l option. -# You can optionally specify a file name after the option, if omitted -# DoxygenLayout.xml will be used as the name of the layout file. - -LAYOUT_FILE = ug_layout.xml - -# The CITE_BIB_FILES tag can be used to specify one or more bib files -# containing the references data. This must be a list of .bib files. The -# .bib extension is automatically appended if omitted. Using this command -# requires the bibtex tool to be installed. See also -# http://en.wikipedia.org/wiki/BibTeX for more info. For LaTeX the style -# of the bibliography can be controlled using LATEX_BIB_STYLE. To use this -# feature you need bibtex and perl available in the search path. Do not use -# file names with spaces, bibtex cannot handle them. - -CITE_BIB_FILES = - -#--------------------------------------------------------------------------- -# configuration options related to warning and progress messages -#--------------------------------------------------------------------------- - -# The QUIET tag can be used to turn on/off the messages that are generated -# by doxygen. Possible values are YES and NO. If left blank NO is used. - -QUIET = NO - -# The WARNINGS tag can be used to turn on/off the warning messages that are -# generated by doxygen. Possible values are YES and NO. If left blank -# NO is used. - -WARNINGS = YES - -# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings -# for undocumented members. If EXTRACT_ALL is set to YES then this flag will -# automatically be disabled. - -WARN_IF_UNDOCUMENTED = YES - -# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for -# potential errors in the documentation, such as not documenting some -# parameters in a documented function, or documenting parameters that -# don't exist or using markup commands wrongly. - -WARN_IF_DOC_ERROR = YES - -# The WARN_NO_PARAMDOC option can be enabled to get warnings for -# functions that are documented, but have no documentation for their parameters -# or return value. If set to NO (the default) doxygen will only warn about -# wrong or incomplete parameter documentation, but not about the absence of -# documentation. - -WARN_NO_PARAMDOC = NO - -# The WARN_FORMAT tag determines the format of the warning messages that -# doxygen can produce. The string should contain the $file, $line, and $text -# tags, which will be replaced by the file and line number from which the -# warning originated and the warning text. Optionally the format may contain -# $version, which will be replaced by the version of the file (if it could -# be obtained via FILE_VERSION_FILTER) - -WARN_FORMAT = "$file:$line: $text" - -# The WARN_LOGFILE tag can be used to specify a file to which warning -# and error messages should be written. If left blank the output is written -# to stderr. - -WARN_LOGFILE = - -#--------------------------------------------------------------------------- -# configuration options related to the input files -#--------------------------------------------------------------------------- - -# The INPUT tag can be used to specify the files and/or directories that contain -# documented source files. You may enter file names like "myfile.cpp" or -# directories like "/usr/src/myproject". Separate the files or directories -# with spaces. - -INPUT = ug/index.doc \ -ug/gettingstarted.doc \ -ug/running.doc \ -ug/cmakeintro.doc \ -ug/inputxml.doc \ -ug/elements.doc \ -ug/qmc.doc \ -ug/psi.doc \ -tutorials/FSU20120111.jbm.doc \ -tutorials/N2MSD.mam.doc - -# This tag can be used to specify the character encoding of the source files -# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is -# also the default input encoding. Doxygen uses libiconv (or the iconv built -# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for -# the list of possible encodings. - -INPUT_ENCODING = UTF-8 - -# If the value of the INPUT tag contains directories, you can use the -# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank the following patterns are tested: -# *.c *.cc *.cxx *.cpp *.c++ *.d *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh -# *.hxx *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.dox *.py -# *.f90 *.f *.for *.vhd *.vhdl - -FILE_PATTERNS = *.h *.cpp *.doc - -# The RECURSIVE tag can be used to turn specify whether or not subdirectories -# should be searched for input files as well. Possible values are YES and NO. -# If left blank NO is used. - -RECURSIVE = YES - -# The EXCLUDE tag can be used to specify files and/or directories that should be -# excluded from the INPUT source files. This way you can easily exclude a -# subdirectory from a directory tree whose root is specified with the INPUT tag. -# Note that relative paths are relative to the directory from which doxygen is -# run. - -EXCLUDE = - -# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or -# directories that are symbolic links (a Unix file system feature) are excluded -# from the input. - -EXCLUDE_SYMLINKS = NO - -# If the value of the INPUT tag contains directories, you can use the -# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude -# certain files from those directories. Note that the wildcards are matched -# against the file with absolute path, so to exclude all test directories -# for example use the pattern */test/* - -EXCLUDE_PATTERNS = - -# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names -# (namespaces, classes, functions, etc.) that should be excluded from the -# output. The symbol name can be a fully qualified name, a word, or if the -# wildcard * is used, a substring. Examples: ANamespace, AClass, -# AClass::ANamespace, ANamespace::*Test - -EXCLUDE_SYMBOLS = - -# The EXAMPLE_PATH tag can be used to specify one or more files or -# directories that contain example code fragments that are included (see -# the \include command). - -EXAMPLE_PATH = - -# If the value of the EXAMPLE_PATH tag contains directories, you can use the -# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank all files are included. - -EXAMPLE_PATTERNS = *.h \ - *.cc - -# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be -# searched for input files to be used with the \include or \dontinclude -# commands irrespective of the value of the RECURSIVE tag. -# Possible values are YES and NO. If left blank NO is used. - -EXAMPLE_RECURSIVE = YES - -# The IMAGE_PATH tag can be used to specify one or more files or -# directories that contain image that are included in the documentation (see -# the \image command). - -IMAGE_PATH = images $(DOXYGEN_IMAGE_PATH) - -# The INPUT_FILTER tag can be used to specify a program that doxygen should -# invoke to filter for each input file. Doxygen will invoke the filter program -# by executing (via popen()) the command , where -# is the value of the INPUT_FILTER tag, and is the name of an -# input file. Doxygen will then use the output that the filter program writes -# to standard output. -# If FILTER_PATTERNS is specified, this tag will be -# ignored. - -INPUT_FILTER = - -# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern -# basis. -# Doxygen will compare the file name with each pattern and apply the -# filter if there is a match. -# The filters are a list of the form: -# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further -# info on how filters are used. If FILTER_PATTERNS is empty or if -# non of the patterns match the file name, INPUT_FILTER is applied. - -FILTER_PATTERNS = - -# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using -# INPUT_FILTER) will be used to filter the input files when producing source -# files to browse (i.e. when SOURCE_BROWSER is set to YES). - -FILTER_SOURCE_FILES = NO - -# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file -# pattern. A pattern will override the setting for FILTER_PATTERN (if any) -# and it is also possible to disable source filtering for a specific pattern -# using *.ext= (so without naming a filter). This option only has effect when -# FILTER_SOURCE_FILES is enabled. - -FILTER_SOURCE_PATTERNS = - -# If the USE_MD_FILE_AS_MAINPAGE tag refers to the name of a markdown file that -# is part of the input, its contents will be placed on the main page (index.html). -# This can be useful if you have a project on for instance GitHub and want reuse -# the introduction page also for the doxygen output. - -USE_MDFILE_AS_MAINPAGE = - -#--------------------------------------------------------------------------- -# configuration options related to source browsing -#--------------------------------------------------------------------------- - -# If the SOURCE_BROWSER tag is set to YES then a list of source files will -# be generated. Documented entities will be cross-referenced with these sources. -# Note: To get rid of all source code in the generated output, make sure also -# VERBATIM_HEADERS is set to NO. - -SOURCE_BROWSER = YES - -# Setting the INLINE_SOURCES tag to YES will include the body -# of functions and classes directly in the documentation. - -INLINE_SOURCES = YES - -# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct -# doxygen to hide any special comment blocks from generated source code -# fragments. Normal C, C++ and Fortran comments will always remain visible. - -STRIP_CODE_COMMENTS = NO - -# If the REFERENCED_BY_RELATION tag is set to YES -# then for each documented function all documented -# functions referencing it will be listed. - -REFERENCED_BY_RELATION = YES - -# If the REFERENCES_RELATION tag is set to YES -# then for each documented function all documented entities -# called/used by that function will be listed. - -REFERENCES_RELATION = YES - -# If the REFERENCES_LINK_SOURCE tag is set to YES (the default) -# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from -# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will -# link to the source code. -# Otherwise they will link to the documentation. - -REFERENCES_LINK_SOURCE = YES - -# If the USE_HTAGS tag is set to YES then the references to source code -# will point to the HTML generated by the htags(1) tool instead of doxygen -# built-in source browser. The htags tool is part of GNU's global source -# tagging system (see http://www.gnu.org/software/global/global.html). You -# will need version 4.8.6 or higher. - -USE_HTAGS = NO - -# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen -# will generate a verbatim copy of the header file for each class for -# which an include is specified. Set to NO to disable this. - -VERBATIM_HEADERS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the alphabetical class index -#--------------------------------------------------------------------------- - -# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index -# of all compounds will be generated. Enable this if the project -# contains a lot of classes, structs, unions or interfaces. - -ALPHABETICAL_INDEX = YES - -# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then -# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns -# in which this list will be split (can be a number in the range [1..20]) - -COLS_IN_ALPHA_INDEX = 1 - -# In case all classes in a project start with a common prefix, all -# classes will be put under the same header in the alphabetical index. -# The IGNORE_PREFIX tag can be used to specify one or more prefixes that -# should be ignored while generating the index headers. - -IGNORE_PREFIX = - -#--------------------------------------------------------------------------- -# configuration options related to the HTML output -#--------------------------------------------------------------------------- - -# If the GENERATE_HTML tag is set to YES (the default) Doxygen will -# generate HTML output. - -GENERATE_HTML = YES - -# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `html' will be used as the default path. - -HTML_OUTPUT = ug - -# The HTML_FILE_EXTENSION tag can be used to specify the file extension for -# each generated HTML page (for example: .htm,.php,.asp). If it is left blank -# doxygen will generate files with .html extension. - -HTML_FILE_EXTENSION = .html - -# The HTML_HEADER tag can be used to specify a personal HTML header for -# each generated HTML page. If it is left blank doxygen will generate a -# standard header. Note that when using a custom header you are responsible -# for the proper inclusion of any scripts and style sheets that doxygen -# needs, which is dependent on the configuration options used. -# It is advised to generate a default header using "doxygen -w html -# header.html footer.html stylesheet.css YourConfigFile" and then modify -# that header. Note that the header is subject to change so you typically -# have to redo this when upgrading to a newer version of doxygen or when -# changing the value of configuration settings such as GENERATE_TREEVIEW! - -HTML_HEADER = myheader.html - -# The HTML_FOOTER tag can be used to specify a personal HTML footer for -# each generated HTML page. If it is left blank doxygen will generate a -# standard footer. - -HTML_FOOTER = myfooter.html - -# The HTML_STYLESHEET tag can be used to specify a user-defined cascading -# style sheet that is used by each HTML page. It can be used to -# fine-tune the look of the HTML output. If left blank doxygen will -# generate a default style sheet. Note that it is recommended to use -# HTML_EXTRA_STYLESHEET instead of this one, as it is more robust and this -# tag will in the future become obsolete. - -HTML_STYLESHEET = qmcpack.css - -# The HTML_EXTRA_STYLESHEET tag can be used to specify an additional -# user-defined cascading style sheet that is included after the standard -# style sheets created by doxygen. Using this option one can overrule -# certain style aspects. This is preferred over using HTML_STYLESHEET -# since it does not replace the standard style sheet and is therefor more -# robust against future updates. Doxygen will copy the style sheet file to -# the output directory. - -HTML_EXTRA_STYLESHEET = - -# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or -# other source files which should be copied to the HTML output directory. Note -# that these files will be copied to the base HTML output directory. Use the -# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these -# files. In the HTML_STYLESHEET file, use the file name only. Also note that -# the files will be copied as-is; there are no commands or markers available. - -HTML_EXTRA_FILES = - -# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. -# Doxygen will adjust the colors in the style sheet and background images -# according to this color. Hue is specified as an angle on a colorwheel, -# see http://en.wikipedia.org/wiki/Hue for more information. -# For instance the value 0 represents red, 60 is yellow, 120 is green, -# 180 is cyan, 240 is blue, 300 purple, and 360 is red again. -# The allowed range is 0 to 359. - -HTML_COLORSTYLE_HUE = 220 - -# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of -# the colors in the HTML output. For a value of 0 the output will use -# grayscales only. A value of 255 will produce the most vivid colors. - -HTML_COLORSTYLE_SAT = 100 - -# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to -# the luminance component of the colors in the HTML output. Values below -# 100 gradually make the output lighter, whereas values above 100 make -# the output darker. The value divided by 100 is the actual gamma applied, -# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2, -# and 100 does not change the gamma. - -HTML_COLORSTYLE_GAMMA = 80 - -# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML -# page will contain the date and time when the page was generated. Setting -# this to NO can help when comparing the output of multiple runs. - -HTML_TIMESTAMP = YES - -# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML -# documentation will contain sections that can be hidden and shown after the -# page has loaded. - -HTML_DYNAMIC_SECTIONS = NO - -# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of -# entries shown in the various tree structured indices initially; the user -# can expand and collapse entries dynamically later on. Doxygen will expand -# the tree to such a level that at most the specified number of entries are -# visible (unless a fully collapsed tree already exceeds this amount). -# So setting the number of entries 1 will produce a full collapsed tree by -# default. 0 is a special value representing an infinite number of entries -# and will result in a full expanded tree by default. - -HTML_INDEX_NUM_ENTRIES = 100 - -# If the GENERATE_DOCSET tag is set to YES, additional index files -# will be generated that can be used as input for Apple's Xcode 3 -# integrated development environment, introduced with OSX 10.5 (Leopard). -# To create a documentation set, doxygen will generate a Makefile in the -# HTML output directory. Running make will produce the docset in that -# directory and running "make install" will install the docset in -# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find -# it at startup. -# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html -# for more information. - -GENERATE_DOCSET = NO - -# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the -# feed. A documentation feed provides an umbrella under which multiple -# documentation sets from a single provider (such as a company or product suite) -# can be grouped. - -DOCSET_FEEDNAME = "Doxygen generated docs" - -# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that -# should uniquely identify the documentation set bundle. This should be a -# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen -# will append .docset to the name. - -DOCSET_BUNDLE_ID = org.doxygen.Project - -# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely -# identify the documentation publisher. This should be a reverse domain-name -# style string, e.g. com.mycompany.MyDocSet.documentation. - -DOCSET_PUBLISHER_ID = org.doxygen.Publisher - -# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher. - -DOCSET_PUBLISHER_NAME = Publisher - -# If the GENERATE_HTMLHELP tag is set to YES, additional index files -# will be generated that can be used as input for tools like the -# Microsoft HTML help workshop to generate a compiled HTML help file (.chm) -# of the generated HTML documentation. - -GENERATE_HTMLHELP = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can -# be used to specify the file name of the resulting .chm file. You -# can add a path in front of the file if the result should not be -# written to the html output directory. - -CHM_FILE = - -# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can -# be used to specify the location (absolute path including file name) of -# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run -# the HTML help compiler on the generated index.hhp. - -HHC_LOCATION = - -# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag -# controls if a separate .chi index file is generated (YES) or that -# it should be included in the master .chm file (NO). - -GENERATE_CHI = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING -# is used to encode HtmlHelp index (hhk), content (hhc) and project file -# content. - -CHM_INDEX_ENCODING = - -# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag -# controls whether a binary table of contents is generated (YES) or a -# normal table of contents (NO) in the .chm file. - -BINARY_TOC = NO - -# The TOC_EXPAND flag can be set to YES to add extra items for group members -# to the contents of the HTML help documentation and to the tree view. - -TOC_EXPAND = YES - -# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and -# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated -# that can be used as input for Qt's qhelpgenerator to generate a -# Qt Compressed Help (.qch) of the generated HTML documentation. - -GENERATE_QHP = NO - -# If the QHG_LOCATION tag is specified, the QCH_FILE tag can -# be used to specify the file name of the resulting .qch file. -# The path specified is relative to the HTML output folder. - -QCH_FILE = - -# The QHP_NAMESPACE tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#namespace - -QHP_NAMESPACE = org.doxygen.Project - -# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#virtual-folders - -QHP_VIRTUAL_FOLDER = doc - -# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to -# add. For more information please see -# http://doc.trolltech.com/qthelpproject.html#custom-filters - -QHP_CUST_FILTER_NAME = - -# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the -# custom filter to add. For more information please see -# -# Qt Help Project / Custom Filters. - -QHP_CUST_FILTER_ATTRS = - -# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this -# project's -# filter section matches. -# -# Qt Help Project / Filter Attributes. - -QHP_SECT_FILTER_ATTRS = - -# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can -# be used to specify the location of Qt's qhelpgenerator. -# If non-empty doxygen will try to run qhelpgenerator on the generated -# .qhp file. - -QHG_LOCATION = - -# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files -# will be generated, which together with the HTML files, form an Eclipse help -# plugin. To install this plugin and make it available under the help contents -# menu in Eclipse, the contents of the directory containing the HTML and XML -# files needs to be copied into the plugins directory of eclipse. The name of -# the directory within the plugins directory should be the same as -# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before -# the help appears. - -GENERATE_ECLIPSEHELP = NO - -# A unique identifier for the eclipse help plugin. When installing the plugin -# the directory name containing the HTML and XML files should also have -# this name. - -ECLIPSE_DOC_ID = org.doxygen.Project - -# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) -# at top of each HTML page. The value NO (the default) enables the index and -# the value YES disables it. Since the tabs have the same information as the -# navigation tree you can set this option to NO if you already set -# GENERATE_TREEVIEW to YES. - -DISABLE_INDEX = NO - -# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index -# structure should be generated to display hierarchical information. -# If the tag value is set to YES, a side panel will be generated -# containing a tree-like index structure (just like the one that -# is generated for HTML Help). For this to work a browser that supports -# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). -# Windows users are probably better off using the HTML help feature. -# Since the tree basically has the same information as the tab index you -# could consider to set DISABLE_INDEX to NO when enabling this option. - -GENERATE_TREEVIEW = YES - -# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values -# (range [0,1..20]) that doxygen will group on one line in the generated HTML -# documentation. Note that a value of 0 will completely suppress the enum -# values from appearing in the overview section. - -ENUM_VALUES_PER_LINE = 1 - -# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be -# used to set the initial width (in pixels) of the frame in which the tree -# is shown. - -TREEVIEW_WIDTH = 250 - -# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open -# links to external symbols imported via tag files in a separate window. - -EXT_LINKS_IN_WINDOW = NO - -# Use this tag to change the font size of Latex formulas included -# as images in the HTML documentation. The default is 10. Note that -# when you change the font size after a successful doxygen run you need -# to manually remove any form_*.png images from the HTML output directory -# to force them to be regenerated. - -FORMULA_FONTSIZE = 10 - -# Use the FORMULA_TRANPARENT tag to determine whether or not the images -# generated for formulas are transparent PNGs. Transparent PNGs are -# not supported properly for IE 6.0, but are supported on all modern browsers. -# Note that when changing this option you need to delete any form_*.png files -# in the HTML output before the changes have effect. - -FORMULA_TRANSPARENT = YES - -# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax -# (see http://www.mathjax.org) which uses client side Javascript for the -# rendering instead of using prerendered bitmaps. Use this if you do not -# have LaTeX installed or if you want to formulas look prettier in the HTML -# output. When enabled you may also need to install MathJax separately and -# configure the path to it using the MATHJAX_RELPATH option. - -USE_MATHJAX = NO - -# When MathJax is enabled you can set the default output format to be used for -# thA MathJax output. Supported types are HTML-CSS, NativeMML (i.e. MathML) and -# SVG. The default value is HTML-CSS, which is slower, but has the best -# compatibility. - -MATHJAX_FORMAT = HTML-CSS - -# When MathJax is enabled you need to specify the location relative to the -# HTML output directory using the MATHJAX_RELPATH option. The destination -# directory should contain the MathJax.js script. For instance, if the mathjax -# directory is located at the same level as the HTML output directory, then -# MATHJAX_RELPATH should be ../mathjax. The default value points to -# the MathJax Content Delivery Network so you can quickly see the result without -# installing MathJax. -# However, it is strongly recommended to install a local -# copy of MathJax from http://www.mathjax.org before deployment. - -MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest - -# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension -# names that should be enabled during MathJax rendering. - -MATHJAX_EXTENSIONS = - -# When the SEARCHENGINE tag is enabled doxygen will generate a search box -# for the HTML output. The underlying search engine uses javascript -# and DHTML and should work on any modern browser. Note that when using -# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets -# (GENERATE_DOCSET) there is already a search function so this one should -# typically be disabled. For large projects the javascript based search engine -# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. - -SEARCHENGINE = YES - -# When the SERVER_BASED_SEARCH tag is enabled the search engine will be -# implemented using a web server instead of a web client using Javascript. -# There are two flavours of web server based search depending on the -# EXTERNAL_SEARCH setting. When disabled, doxygen will generate a PHP script for -# searching and an index file used by the script. When EXTERNAL_SEARCH is -# enabled the indexing and searching needs to be provided by external tools. -# See the manual for details. - -SERVER_BASED_SEARCH = NO - -# When EXTERNAL_SEARCH is enabled doxygen will no longer generate the PHP -# script for searching. Instead the search results are written to an XML file -# which needs to be processed by an external indexer. Doxygen will invoke an -# external search engine pointed to by the SEARCHENGINE_URL option to obtain -# the search results. Doxygen ships with an example indexer (doxyindexer) and -# search engine (doxysearch.cgi) which are based on the open source search engine -# library Xapian. See the manual for configuration details. - -EXTERNAL_SEARCH = NO - -# The SEARCHENGINE_URL should point to a search engine hosted by a web server -# which will returned the search results when EXTERNAL_SEARCH is enabled. -# Doxygen ships with an example search engine (doxysearch) which is based on -# the open source search engine library Xapian. See the manual for configuration -# details. - -SEARCHENGINE_URL = - -# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed -# search data is written to a file for indexing by an external tool. With the -# SEARCHDATA_FILE tag the name of this file can be specified. - -SEARCHDATA_FILE = searchdata.xml - -# When SERVER_BASED_SEARCH AND EXTERNAL_SEARCH are both enabled the -# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is -# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple -# projects and redirect the results back to the right project. - -EXTERNAL_SEARCH_ID = - -# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen -# projects other than the one defined by this configuration file, but that are -# all added to the same external search index. Each project needs to have a -# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id -# of to a relative location where the documentation can be found. -# The format is: EXTRA_SEARCH_MAPPINGS = id1=loc1 id2=loc2 ... - -EXTRA_SEARCH_MAPPINGS = - -#--------------------------------------------------------------------------- -# configuration options related to the LaTeX output -#--------------------------------------------------------------------------- - -# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will -# generate Latex output. - -GENERATE_LATEX = YES - -# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `latex' will be used as the default path. - -LATEX_OUTPUT = /Users/ihk/svnwork/qmcpack-trunk/docs/tex - -# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be -# invoked. If left blank `latex' will be used as the default command name. -# Note that when enabling USE_PDFLATEX this option is only used for -# generating bitmaps for formulas in the HTML output, but not in the -# Makefile that is written to the output directory. - -LATEX_CMD_NAME = latex - -# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to -# generate index for LaTeX. If left blank `makeindex' will be used as the -# default command name. - -MAKEINDEX_CMD_NAME = makeindex - -# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact -# LaTeX documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_LATEX = NO - -# The PAPER_TYPE tag can be used to set the paper type that is used -# by the printer. Possible values are: a4, letter, legal and -# executive. If left blank a4wide will be used. - -PAPER_TYPE = letter - -# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX -# packages that should be included in the LaTeX output. - -EXTRA_PACKAGES = amsmath hyperref - -# The LATEX_HEADER tag can be used to specify a personal LaTeX header for -# the generated latex document. The header should contain everything until -# the first chapter. If it is left blank doxygen will generate a -# standard header. Notice: only use this tag if you know what you are doing! - -LATEX_HEADER = header.tex - -# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for -# the generated latex document. The footer should contain everything after -# the last chapter. If it is left blank doxygen will generate a -# standard footer. Notice: only use this tag if you know what you are doing! - -LATEX_FOOTER = footer.tex - -# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated -# is prepared for conversion to pdf (using ps2pdf). The pdf file will -# contain links (just like the HTML output) instead of page references -# This makes the output suitable for online browsing using a pdf viewer. - -PDF_HYPERLINKS = NO - -# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of -# plain latex in the generated Makefile. Set this option to YES to get a -# higher quality PDF documentation. - -USE_PDFLATEX = NO - -# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. -# command to the generated LaTeX files. This will instruct LaTeX to keep -# running if errors occur, instead of asking the user for help. -# This option is also used when generating formulas in HTML. - -LATEX_BATCHMODE = NO - -# If LATEX_HIDE_INDICES is set to YES then doxygen will not -# include the index chapters (such as File Index, Compound Index, etc.) -# in the output. - -LATEX_HIDE_INDICES = NO - -# If LATEX_SOURCE_CODE is set to YES then doxygen will include -# source code with syntax highlighting in the LaTeX output. -# Note that which sources are shown also depends on other settings -# such as SOURCE_BROWSER. - -LATEX_SOURCE_CODE = NO - -# The LATEX_BIB_STYLE tag can be used to specify the style to use for the -# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See -# http://en.wikipedia.org/wiki/BibTeX for more info. - -LATEX_BIB_STYLE = plain - -#--------------------------------------------------------------------------- -# configuration options related to the RTF output -#--------------------------------------------------------------------------- - -# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output -# The RTF output is optimized for Word 97 and may not look very pretty with -# other RTF readers or editors. - -GENERATE_RTF = NO - -# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `rtf' will be used as the default path. - -RTF_OUTPUT = rtf - -# If the COMPACT_RTF tag is set to YES Doxygen generates more compact -# RTF documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_RTF = NO - -# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated -# will contain hyperlink fields. The RTF file will -# contain links (just like the HTML output) instead of page references. -# This makes the output suitable for online browsing using WORD or other -# programs which support those fields. -# Note: wordpad (write) and others do not support links. - -RTF_HYPERLINKS = NO - -# Load style sheet definitions from file. Syntax is similar to doxygen's -# config file, i.e. a series of assignments. You only have to provide -# replacements, missing definitions are set to their default value. - -RTF_STYLESHEET_FILE = - -# Set optional variables used in the generation of an rtf document. -# Syntax is similar to doxygen's config file. - -RTF_EXTENSIONS_FILE = - -#--------------------------------------------------------------------------- -# configuration options related to the man page output -#--------------------------------------------------------------------------- - -# If the GENERATE_MAN tag is set to YES (the default) Doxygen will -# generate man pages - -GENERATE_MAN = NO - -# The MAN_OUTPUT tag is used to specify where the man pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `man' will be used as the default path. - -MAN_OUTPUT = man - -# The MAN_EXTENSION tag determines the extension that is added to -# the generated man pages (default is the subroutine's section .3) - -MAN_EXTENSION = .3 - -# If the MAN_LINKS tag is set to YES and Doxygen generates man output, -# then it will generate one additional man file for each entity -# documented in the real man page(s). These additional files -# only source the real man page, but without them the man command -# would be unable to find the correct page. The default is NO. - -MAN_LINKS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the XML output -#--------------------------------------------------------------------------- - -# If the GENERATE_XML tag is set to YES Doxygen will -# generate an XML file that captures the structure of -# the code including all documentation. - -GENERATE_XML = NO - -# The XML_OUTPUT tag is used to specify where the XML pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `xml' will be used as the default path. - -XML_OUTPUT = xml - -# The XML_SCHEMA tag can be used to specify an XML schema, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -XML_SCHEMA = - -# The XML_DTD tag can be used to specify an XML DTD, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -XML_DTD = - -# If the XML_PROGRAMLISTING tag is set to YES Doxygen will -# dump the program listings (including syntax highlighting -# and cross-referencing information) to the XML output. Note that -# enabling this will significantly increase the size of the XML output. - -XML_PROGRAMLISTING = YES - -#--------------------------------------------------------------------------- -# configuration options for the AutoGen Definitions output -#--------------------------------------------------------------------------- - -# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will -# generate an AutoGen Definitions (see autogen.sf.net) file -# that captures the structure of the code including all -# documentation. Note that this feature is still experimental -# and incomplete at the moment. - -GENERATE_AUTOGEN_DEF = NO - -#--------------------------------------------------------------------------- -# configuration options related to the Perl module output -#--------------------------------------------------------------------------- - -# If the GENERATE_PERLMOD tag is set to YES Doxygen will -# generate a Perl module file that captures the structure of -# the code including all documentation. Note that this -# feature is still experimental and incomplete at the -# moment. - -GENERATE_PERLMOD = NO - -# If the PERLMOD_LATEX tag is set to YES Doxygen will generate -# the necessary Makefile rules, Perl scripts and LaTeX code to be able -# to generate PDF and DVI output from the Perl module output. - -PERLMOD_LATEX = NO - -# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be -# nicely formatted so it can be parsed by a human reader. -# This is useful -# if you want to understand what is going on. -# On the other hand, if this -# tag is set to NO the size of the Perl module output will be much smaller -# and Perl will parse it just the same. - -PERLMOD_PRETTY = YES - -# The names of the make variables in the generated doxyrules.make file -# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. -# This is useful so different doxyrules.make files included by the same -# Makefile don't overwrite each other's variables. - -PERLMOD_MAKEVAR_PREFIX = - -#--------------------------------------------------------------------------- -# Configuration options related to the preprocessor -#--------------------------------------------------------------------------- - -# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will -# evaluate all C-preprocessor directives found in the sources and include -# files. - -ENABLE_PREPROCESSING = YES - -# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro -# names in the source code. If set to NO (the default) only conditional -# compilation will be performed. Macro expansion can be done in a controlled -# way by setting EXPAND_ONLY_PREDEF to YES. - -MACRO_EXPANSION = YES - -# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES -# then the macro expansion is limited to the macros specified with the -# PREDEFINED and EXPAND_AS_DEFINED tags. - -EXPAND_ONLY_PREDEF = YES - -# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files -# pointed to by INCLUDE_PATH will be searched when a #include is found. - -SEARCH_INCLUDES = NO - -# The INCLUDE_PATH tag can be used to specify one or more directories that -# contain include files that are not input files but should be processed by -# the preprocessor. - -INCLUDE_PATH = - -# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard -# patterns (like *.h and *.hpp) to filter out the header-files in the -# directories. If left blank, the patterns specified with FILE_PATTERNS will -# be used. - -INCLUDE_FILE_PATTERNS = - -# The PREDEFINED tag can be used to specify one or more macro names that -# are defined before the preprocessor is started (similar to the -D option of -# gcc). The argument of the tag is a list of macros of the form: name -# or name=definition (no spaces). If the definition and the = are -# omitted =1 is assumed. To prevent a macro definition from being -# undefined via #undef or recursively expanded use the := operator -# instead of the = operator. - -PREDEFINED = DOXYGEN_SHOULD_SKIP_THIS - -# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then -# this tag can be used to specify a list of macro names that should be expanded. -# The macro definition that is found in the sources will be used. -# Use the PREDEFINED tag if you want to use a different macro definition that -# overrules the definition found in the source code. - -EXPAND_AS_DEFINED = - -# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then -# doxygen's preprocessor will remove all references to function-like macros -# that are alone on a line, have an all uppercase name, and do not end with a -# semicolon, because these will confuse the parser if not removed. - -SKIP_FUNCTION_MACROS = YES - -#--------------------------------------------------------------------------- -# Configuration::additions related to external references -#--------------------------------------------------------------------------- - -# The TAGFILES option can be used to specify one or more tagfiles. For each -# tag file the location of the external documentation should be added. The -# format of a tag file without this location is as follows: -# -# TAGFILES = file1 file2 ... -# Adding location for the tag files is done as follows: -# -# TAGFILES = file1=loc1 "file2 = loc2" ... -# where "loc1" and "loc2" can be relative or absolute paths -# or URLs. Note that each tag file must have a unique name (where the name does -# NOT include the path). If a tag file is not located in the directory in which -# doxygen is run, you must also specify the path to the tagfile here. - -TAGFILES = - -# When a file name is specified after GENERATE_TAGFILE, doxygen will create -# a tag file that is based on the input files it reads. - -GENERATE_TAGFILE = qmc_ug_tags - -# If the ALLEXTERNALS tag is set to YES all external classes will be listed -# in the class index. If set to NO only the inherited external classes -# will be listed. - -ALLEXTERNALS = NO - -# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed -# in the modules index. If set to NO, only the current project's groups will -# be listed. - -EXTERNAL_GROUPS = YES - -# The PERL_PATH should be the absolute path and name of the perl script -# interpreter (i.e. the result of `which perl'). - -PERL_PATH = /usr/bin/perl - -#--------------------------------------------------------------------------- -# Configuration options related to the dot tool -#--------------------------------------------------------------------------- - -# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will -# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base -# or super classes. Setting the tag to NO turns the diagrams off. Note that -# this option also works with HAVE_DOT disabled, but it is recommended to -# install and use dot, since it yields more powerful graphs. - -CLASS_DIAGRAMS = YES - -# You can define message sequence charts within doxygen comments using the \msc -# command. Doxygen will then run the mscgen tool (see -# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the -# documentation. The MSCGEN_PATH tag allows you to specify the directory where -# the mscgen tool resides. If left empty the tool is assumed to be found in the -# default search path. - -MSCGEN_PATH = - -# If set to YES, the inheritance and collaboration graphs will hide -# inheritance and usage relations if the target is undocumented -# or is not a class. - -HIDE_UNDOC_RELATIONS = YES - -# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is -# available from the path. This tool is part of Graphviz, a graph visualization -# toolkit from AT&T and Lucent Bell Labs. The other options in this section -# have no effect if this option is set to NO (the default) - -HAVE_DOT = YES - -# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is -# allowed to run in parallel. When set to 0 (the default) doxygen will -# base this on the number of processors available in the system. You can set it -# explicitly to a value larger than 0 to get control over the balance -# between CPU load and processing speed. - -DOT_NUM_THREADS = 4 - -# By default doxygen will use the Helvetica font for all dot files that -# doxygen generates. When you want a differently looking font you can specify -# the font name using DOT_FONTNAME. You need to make sure dot is able to find -# the font, which can be done by putting it in a standard location or by setting -# the DOTFONTPATH environment variable or by setting DOT_FONTPATH to the -# directory containing the font. - -DOT_FONTNAME = Helvetica - -# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs. -# The default size is 10pt. - -DOT_FONTSIZE = 10 - -# By default doxygen will tell dot to use the Helvetica font. -# If you specify a different font using DOT_FONTNAME you can use DOT_FONTPATH to -# set the path where dot can find it. - -DOT_FONTPATH = - -# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect inheritance relations. Setting this tag to YES will force the -# CLASS_DIAGRAMS tag to NO. - -CLASS_GRAPH = YES - -# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect implementation dependencies (inheritance, containment, and -# class references variables) of the class with other documented classes. - -COLLABORATION_GRAPH = NO - -# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for groups, showing the direct groups dependencies - -GROUP_GRAPHS = YES - -# If the UML_LOOK tag is set to YES doxygen will generate inheritance and -# collaboration diagrams in a style similar to the OMG's Unified Modeling -# Language. - -UML_LOOK = NO - -# If the UML_LOOK tag is enabled, the fields and methods are shown inside -# the class node. If there are many fields or methods and many nodes the -# graph may become too big to be useful. The UML_LIMIT_NUM_FIELDS -# threshold limits the number of items for each type to make the size more -# manageable. Set this to 0 for no limit. Note that the threshold may be -# exceeded by 50% before the limit is enforced. - -UML_LIMIT_NUM_FIELDS = 10 - -# If set to YES, the inheritance and collaboration graphs will show the -# relations between templates and their instances. - -TEMPLATE_RELATIONS = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT -# tags are set to YES then doxygen will generate a graph for each documented -# file showing the direct and indirect include dependencies of the file with -# other documented files. - -INCLUDE_GRAPH = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and -# HAVE_DOT tags are set to YES then doxygen will generate a graph for each -# documented header file showing the documented files that directly or -# indirectly include this file. - -INCLUDED_BY_GRAPH = YES - -# If the CALL_GRAPH and HAVE_DOT options are set to YES then -# doxygen will generate a call dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable call graphs -# for selected functions only using the \callgraph command. - -CALL_GRAPH = YES - -# If the CALLER_GRAPH and HAVE_DOT tags are set to YES then -# doxygen will generate a caller dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable caller -# graphs for selected functions only using the \callergraph command. - -CALLER_GRAPH = NO - -# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen -# will generate a graphical hierarchy of all classes instead of a textual one. - -GRAPHICAL_HIERARCHY = YES - -# If the DIRECTORY_GRAPH and HAVE_DOT tags are set to YES -# then doxygen will show the dependencies a directory has on other directories -# in a graphical way. The dependency relations are determined by the #include -# relations between the files in the directories. - -DIRECTORY_GRAPH = NO - -# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images -# generated by dot. Possible values are svg, png, jpg, or gif. -# If left blank png will be used. If you choose svg you need to set -# HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible in IE 9+ (other browsers do not have this requirement). - -DOT_IMAGE_FORMAT = png - -# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to -# enable generation of interactive SVG images that allow zooming and panning. -# Note that this requires a modern browser other than Internet Explorer. -# Tested and working are Firefox, Chrome, Safari, and Opera. For IE 9+ you -# need to set HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible. Older versions of IE do not have SVG support. - -INTERACTIVE_SVG = NO - -# The tag DOT_PATH can be used to specify the path where the dot tool can be -# found. If left blank, it is assumed the dot tool can be found in the path. - -DOT_PATH = - -# The DOTFILE_DIRS tag can be used to specify one or more directories that -# contain dot files that are included in the documentation (see the -# \dotfile command). - -DOTFILE_DIRS = dot - -# The MSCFILE_DIRS tag can be used to specify one or more directories that -# contain msc files that are included in the documentation (see the -# \mscfile command). - -MSCFILE_DIRS = - -# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of -# nodes that will be shown in the graph. If the number of nodes in a graph -# becomes larger than this value, doxygen will truncate the graph, which is -# visualized by representing a node as a red box. Note that doxygen if the -# number of direct children of the root node in a graph is already larger than -# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note -# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH. - -DOT_GRAPH_MAX_NODES = 20 - -# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the -# graphs generated by dot. A depth value of 3 means that only nodes reachable -# from the root by following a path via at most 3 edges will be shown. Nodes -# that lay further from the root node will be omitted. Note that setting this -# option to 1 or 2 may greatly reduce the computation time needed for large -# code bases. Also note that the size of a graph can be further restricted by -# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction. - -MAX_DOT_GRAPH_DEPTH = 3 - -# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent -# background. This is disabled by default, because dot on Windows does not -# seem to support this out of the box. Warning: Depending on the platform used, -# enabling this option may lead to badly anti-aliased labels on the edges of -# a graph (i.e. they become hard to read). - -DOT_TRANSPARENT = NO - -# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output -# files in one run (i.e. multiple -o and -T options on the command line). This -# makes dot run faster, but since only newer versions of dot (>1.8.10) -# support this, this feature is disabled by default. - -DOT_MULTI_TARGETS = NO - -# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will -# generate a legend page explaining the meaning of the various boxes and -# arrows in the dot generated graphs. - -GENERATE_LEGEND = YES - -# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will -# remove the intermediate dot files that are used to generate -# the various graphs. - -DOT_CLEANUP = YES diff --git a/doxygen/attic/DoxygenLayout.xml b/doxygen/attic/DoxygenLayout.xml deleted file mode 100644 index 15e089ebb7..0000000000 --- a/doxygen/attic/DoxygenLayout.xml +++ /dev/null @@ -1,190 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/doxygen/attic/Makefile b/doxygen/attic/Makefile deleted file mode 100644 index e0b37625e0..0000000000 --- a/doxygen/attic/Makefile +++ /dev/null @@ -1,4 +0,0 @@ -all: main - -main: qmcpack.cfg - doxygen qmcpack.cfg diff --git a/doxygen/attic/README b/doxygen/attic/README deleted file mode 100644 index 6aa6985093..0000000000 --- a/doxygen/attic/README +++ /dev/null @@ -1,7 +0,0 @@ -Use make to generate the doxygen HTML - -The doxygen configuration file is qmcpack.cfg - -Update the STRIP_FROM_PATH settings to refer to the current source -location otherwise long filenames such as /User/you/some/place will be -utilized. diff --git a/doxygen/attic/config.h b/doxygen/attic/config.h deleted file mode 100644 index 9f6a0e7ad4..0000000000 --- a/doxygen/attic/config.h +++ /dev/null @@ -1,165 +0,0 @@ -/* src/ohmms-config.h.in. Generated from configure.in by autoheader. */ -// -*- c++ -*- -// -// Ohmms Configuration Header. Automatically Generated -// -// See the LICENSE file in the top-level directory for copyright notices -// -#ifndef QMCPLUSPLUS_CONFIGURATION_H -#define QMCPLUSPLUS_CONFIGURATION_H - -/* define the major version */ -#define QMCPLUSPLUS_VERSION_MAJOR 0 - -/* define the minor version */ -#define QMCPLUSPLUS_VERSION_MINOR 6 - -/* define the patch version */ -#define QMCPLUSPLUS_VERSION_PATCH 1 - -/* define the release version */ -/* #undef QMCPLUSPLUS_RELEASE */ - -/* define the linearscale version */ -/* #undef QMCPLUSPLUS_LINEARSCALE */ - -/* define the subversion branch */ -#define QMCPLUSPLUS_BRANCH 5487 - -/* define the subversion last changed date */ -#define QMCPLUSPLUS_LAST_CHANGED_DATE \ - "2012-04-22 10:24:14 -0400 (Sun, 22 Apr 2012)" - -/* define PRINT_DEBUG */ -/* #undef PRINT_DEBUG */ - -/* Enable OpenMP parallelization. */ -#define QMC_OMP 1 - -/* Define to 1 if you want to use parallel hdf5 for frequent output */ -/* #undef ENABLE_PHDF5 */ - -/* Define to 1 if you have the `boost' library */ -#define HAVE_LIBBOOST 1 - -/* Define to 1 if you have the `sprng' library (-lsprng). */ -/* #undef HAVE_LIBSPRNG */ - -/* Define to 1 if you have libxml2 */ -#define HAVE_LIBXML2 1 - -/* Define to 1 if you have fftw */ -#define HAVE_LIBFFTW 1 - -/* Define to 1 if you have MPI library */ -/* #undef HAVE_MPI */ - -/* Define to 1 if you have OOMPI library */ -/* #undef HAVE_OOMPI */ - -/* Define the base precision: float, double */ -#define APP_PRECISION double - -/* Define the physical dimension of appliation. */ -#define OHMMS_DIM 3 - -/* Define the index type: int, long */ -#define OHMMS_INDEXTYPE int - -/* Define the base precision: float, double */ -#define OHMMS_PRECISION double - -/* Define to 1 if complex wavefunctions are used */ -/* #undef QMC_COMPLEX */ - -/* Define to 1 if using AYSNC comm for estimator */ -/* #undef QMC_ASYNC_COLLECT */ - -/* Define to 1 if using recursive SK evaluation */ -/* #undef QMC_SK_USE_RECURSIVE */ - -/* Define if the code is specialized for orthorhombic supercell */ -#define OHMMS_ORTHO 0 - -/* Define the index of the walker iterator. NOT USED */ -#define QMC_FASTWALKER 1 - -/* Define if sincos function exists */ -/* #undef HAVE_SINCOS */ - -/* Define if std::round function exists */ -#define HAVE_STD_ROUND 1 - -/* Define if floor function exists */ -#define HAVE_FLOOR 1 - -/* Define if einspline lib exists */ -#define HAVE_EINSPLINE 1 - -/* Define if external einspline is found */ -/* #undef HAVE_EINSPLINE_EXT */ - -#ifndef HAVE_EINSPLINE_EXT - -/* Define if posix_memalign function exists */ -#define HAVE_POSIX_MEMALIGN 1 - -/* Define if pow function exists */ -#define HAVE_POW 1 - -/* Define if sqrt function exists */ -#define HAVE_SQRT 1 - -/* Define if pmmintrin.h exists */ -#define HAVE_PMMINTRIN_H 1 - -/* Define if emmintrin.h exists */ -#define HAVE_EMMINTRIN_H 1 - -/* Define if mmx support exists */ -/* #undef HAVE_MMX */ - -/* Define if sse support exists */ -#define HAVE_SSE 1 - -/* Define if sse2 support exists */ -#define HAVE_SSE2 1 - -/* Define if sse3 support exists */ -#define HAVE_SSE3 1 - -/* Define if ssse3 support exists */ -#define HAVE_SSSE3 1 - -/* Define if c variable array support exists */ -/* #undef HAVE_C_VARARRAYS */ - -/* Prefetch loop lead distance */ -#define PREFETCH_AHEAD 10 - -/* Use SSE prefetch */ -#define USE_PREFETCH 1 - -#endif /* HAVE_EINSPLINE_EXT */ - -/* Find mkl library */ -/* #undef HAVE_MKL */ - -/* Find mkl/vml library */ -/* #undef HAVE_MKL_VML */ - -/* Find essl library */ -/* #undef HAVE_ESSL */ - -/* Fund acml library */ -/* #undef HAVE_ACML */ - -/* Using CUDA for GPU execution */ -/* #undef QMC_CUDA */ - -/* Setting precision for CUDA core kernels */ -#define CUDA_PRECISION float - -/* #undef DEBUG_PSIBUFFER_ON */ - -#endif // QMCPLUSPLUS_CONFIGURATION_H diff --git a/doxygen/attic/conversion.tex b/doxygen/attic/conversion.tex deleted file mode 100644 index 98489e7098..0000000000 --- a/doxygen/attic/conversion.tex +++ /dev/null @@ -1,53 +0,0 @@ -\part{Conversion and visualization utilites for QMCPACK}\label{conversion.part} -This part describes external utilities that are used to generate -required input files for QMCPACK - -\section{Pseudopotential conversion} -Although psuedopotential file formats are generally fairly simple, and -some standards have been proposed, every major electronic structure -code has adopted its own proprietary format for essentially the same -data. To overcome this problem, we have a developed a - -\section{Orbital conversion} -For typical materials and molecules simulations, QMCPACK requires -the single-particle orbitals as input. At present, for orbitals in -Gaussian bases, the bases and coefficients are input directly in -QMCPACK's XML format. Alternatively, the orbitals may be represented -either on a real-space mesh or a plane-wave expansion. In these -latter cases, the information is stored in a cross-platform binary -format known as HDF5. In particular, we have established a set of -conventions for storing the atomic geometry, orbitals, and related -information in and HDF5 in a format called ES-HDF. In addition, we -have included tools to convert to ES-HDF from the output of a number -of common electronic structure codes: - -\begin{table}[H] -\centering -\begin{tabular}{|c|c|c|c|} -\hline -Source format & source basis & conversion tool & output format \\\hline -ABINIT & Plane waves & wfconv & ES-HDF \\ -CASINO & Plane waves & wfconv & ES-HDF \\ -GAMESS & Gaussians & wfconv & ES-HDF \\ -Quantum Espresso (PWscf) & Plane waves & pw2qmcpack.x & ES-HDF \\ -Qbox & Real-space & wfconv & ES-HDF \\ -GAUSSIAN & Gaussians & convert4qmc & XML \\ -\hline -\end{tabular} -\end{table} - -\subsection{Using wfconv} -\subsubsection{ABINIT} -\tt{istwfk 1} -\subsubsection{CASINO} -\subsubsection{GAMESS} -\subsubsection{Qbox} -\subsection{Using the mixed-basis representation} - -\subsection{Converting from PWscf} - - -\section{Visualizing orbitals with wfvis} -\subsection{Building} -\subsection{Basic operations} -\subsection{Ray-tracing for publication-quality results} diff --git a/doxygen/attic/dev.cfg b/doxygen/attic/dev.cfg deleted file mode 100644 index 072a80cb60..0000000000 --- a/doxygen/attic/dev.cfg +++ /dev/null @@ -1,276 +0,0 @@ -# Doxyfile 1.8.3.1 -DOXYFILE_ENCODING = UTF-8 -PROJECT_NAME = QMCPACK -PROJECT_NUMBER = -OUTPUT_DIRECTORY = output -CREATE_SUBDIRS = NO - -INPUT = dev/index.dox \ -dev/update.dox \ -dev/validation.dox \ -dev/todo.dox \ -dev/basic.dox dev/design.dox dev/psi.dox \ -dev/jastrow.dox \ -dev/einspline.dox -OUTPUT_LANGUAGE = English -TAB_SIZE = 2 -MARKDOWN_SUPPORT = YES -AUTOLINK_SUPPORT = YES -LAYOUT_FILE = dev_layout.xml -#LAYOUT_FILE = DoxygenLayout.xml -INPUT_ENCODING = UTF-8 -FILE_PATTERNS = *.h *.cpp *.doc -RECURSIVE = YES -IMAGE_PATH = images $(DOXYGEN_IMAGE_PATH) -PROJECT_LOGO = - -#--------------------------------------------------------------------------- -# configuration options related to the HTML output -#--------------------------------------------------------------------------- - -# If the GENERATE_HTML tag is set to YES (the default) Doxygen will -# generate HTML output. - -GENERATE_HTML = YES -HTML_OUTPUT = dev -HTML_FILE_EXTENSION = .html -HTML_HEADER = myheader.html -HTML_FOOTER = myfooter.html -HTML_STYLESHEET = qmcpack.css - -HTML_EXTRA_STYLESHEET = - -# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or -# other source files which should be copied to the HTML output directory. Note -# that these files will be copied to the base HTML output directory. Use the -# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these -# files. In the HTML_STYLESHEET file, use the file name only. Also note that -# the files will be copied as-is; there are no commands or markers available. - -HTML_EXTRA_FILES = - -HTML_COLORSTYLE_HUE = 220 -HTML_COLORSTYLE_SAT = 100 -HTML_COLORSTYLE_GAMMA = 80 -HTML_TIMESTAMP = YES - -# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML -# documentation will contain sections that can be hidden and shown after the -# page has loaded. - -HTML_DYNAMIC_SECTIONS = YES - -# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of -# entries shown in the various tree structured indices initially; the user -# can expand and collapse entries dynamically later on. Doxygen will expand -# the tree to such a level that at most the specified number of entries are -# visible (unless a fully collapsed tree already exceeds this amount). -# So setting the number of entries 1 will produce a full collapsed tree by -# default. 0 is a special value representing an infinite number of entries -# and will result in a full expanded tree by default. - -HTML_INDEX_NUM_ENTRIES = 100 - -# The TOC_EXPAND flag can be set to YES to add extra items for group members -# to the contents of the HTML help documentation and to the tree view. - -TOC_EXPAND = YES - -DISABLE_INDEX = NO -GENERATE_TREEVIEW = YES - -FORMULA_FONTSIZE = 10 - -FORMULA_TRANSPARENT = YES -USE_MATHJAX = NO -MATHJAX_FORMAT = HTML-CSS -MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest -MATHJAX_EXTENSIONS = -SEARCHENGINE = YES - -# When the SERVER_BASED_SEARCH tag is enabled the search engine will be -# implemented using a web server instead of a web client using Javascript. -# There are two flavours of web server based search depending on the -# EXTERNAL_SEARCH setting. When disabled, doxygen will generate a PHP script for -# searching and an index file used by the script. When EXTERNAL_SEARCH is -# enabled the indexing and searching needs to be provided by external tools. -# See the manual for details. - -SERVER_BASED_SEARCH = NO - -# When EXTERNAL_SEARCH is enabled doxygen will no longer generate the PHP -# script for searching. Instead the search results are written to an XML file -# which needs to be processed by an external indexer. Doxygen will invoke an -# external search engine pointed to by the SEARCHENGINE_URL option to obtain -# the search results. Doxygen ships with an example indexer (doxyindexer) and -# search engine (doxysearch.cgi) which are based on the open source search engine -# library Xapian. See the manual for configuration details. - -EXTERNAL_SEARCH = NO - -# The SEARCHENGINE_URL should point to a search engine hosted by a web server -# which will returned the search results when EXTERNAL_SEARCH is enabled. -# Doxygen ships with an example search engine (doxysearch) which is based on -# the open source search engine library Xapian. See the manual for configuration -# details. - -SEARCHENGINE_URL = - -# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed -# search data is written to a file for indexing by an external tool. With the -# SEARCHDATA_FILE tag the name of this file can be specified. - -SEARCHDATA_FILE = searchdata.xml - -# When SERVER_BASED_SEARCH AND EXTERNAL_SEARCH are both enabled the -# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is -# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple -# projects and redirect the results back to the right project. - -EXTERNAL_SEARCH_ID = - -# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen -# projects other than the one defined by this configuration file, but that are -# all added to the same external search index. Each project needs to have a -# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id -# of to a relative location where the documentation can be found. -# The format is: EXTRA_SEARCH_MAPPINGS = id1=loc1 id2=loc2 ... - -EXTRA_SEARCH_MAPPINGS = - -#--------------------------------------------------------------------------- -# configuration options related to the LaTeX output -#--------------------------------------------------------------------------- - -# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will -# generate Latex output. - -GENERATE_LATEX = NO - -# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `latex' will be used as the default path. - -LATEX_OUTPUT = ../tex/dev - -LATEX_CMD_NAME = latex - -# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to -# generate index for LaTeX. If left blank `makeindex' will be used as the -# default command name. - -MAKEINDEX_CMD_NAME = makeindex - -# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact -# LaTeX documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_LATEX = NO - -# The PAPER_TYPE tag can be used to set the paper type that is used -# by the printer. Possible values are: a4, letter, legal and -# executive. If left blank a4wide will be used. - -PAPER_TYPE = letter - -# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX -# packages that should be included in the LaTeX output. - -EXTRA_PACKAGES = amsmath hyperref - -# The LATEX_HEADER tag can be used to specify a personal LaTeX header for -# the generated latex document. The header should contain everything until -# the first chapter. If it is left blank doxygen will generate a -# standard header. Notice: only use this tag if you know what you are doing! - -LATEX_HEADER = header.tex - -# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for -# the generated latex document. The footer should contain everything after -# the last chapter. If it is left blank doxygen will generate a -# standard footer. Notice: only use this tag if you know what you are doing! - -LATEX_FOOTER = footer.tex - -# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated -# is prepared for conversion to pdf (using ps2pdf). The pdf file will -# contain links (just like the HTML output) instead of page references -# This makes the output suitable for online browsing using a pdf viewer. - -PDF_HYPERLINKS = YES - -# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of -# plain latex in the generated Makefile. Set this option to YES to get a -# higher quality PDF documentation. - -USE_PDFLATEX = YES - -# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. -# command to the generated LaTeX files. This will instruct LaTeX to keep -# running if errors occur, instead of asking the user for help. -# This option is also used when generating formulas in HTML. - -LATEX_BATCHMODE = NO - -# If LATEX_HIDE_INDICES is set to YES then doxygen will not -# include the index chapters (such as File Index, Compound Index, etc.) -# in the output. - -LATEX_HIDE_INDICES = NO - -# If LATEX_SOURCE_CODE is set to YES then doxygen will include -# source code with syntax highlighting in the LaTeX output. -# Note that which sources are shown also depends on other settings -# such as SOURCE_BROWSER. - -LATEX_SOURCE_CODE = NO - -# The LATEX_BIB_STYLE tag can be used to specify the style to use for the -# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See -# http://en.wikipedia.org/wiki/BibTeX for more info. - -LATEX_BIB_STYLE = plain - -#--------------------------------------------------------------------------- -# Configuration::additions related to external references -#--------------------------------------------------------------------------- - -# The TAGFILES option can be used to specify one or more tagfiles. For each -# tag file the location of the external documentation should be added. The -# format of a tag file without this location is as follows: -# -# TAGFILES = file1 file2 ... -# Adding location for the tag files is done as follows: -# -# TAGFILES = file1=loc1 "file2 = loc2" ... -# where "loc1" and "loc2" can be relative or absolute paths -# or URLs. Note that each tag file must have a unique name (where the name does -# NOT include the path). If a tag file is not located in the directory in which -# doxygen is run, you must also specify the path to the tagfile here. - -TAGFILES = - -# When a file name is specified after GENERATE_TAGFILE, doxygen will create -# a tag file that is based on the input files it reads. - -GENERATE_TAGFILE = dev.tag - -# If the ALLEXTERNALS tag is set to YES all external classes will be listed -# in the class index. If set to NO only the inherited external classes -# will be listed. - -ALLEXTERNALS = NO - -# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed -# in the modules index. If set to NO, only the current project's groups will -# be listed. - -EXTERNAL_GROUPS = YES - -# The PERL_PATH should be the absolute path and name of the perl script -# interpreter (i.e. the result of `which perl'). - -PERL_PATH = /usr/bin/perl - -#--------------------------------------------------------------------------- -# Configuration options related to the dot tool diff --git a/doxygen/attic/dev.tag b/doxygen/attic/dev.tag deleted file mode 100644 index 3348b21cbc..0000000000 --- a/doxygen/attic/dev.tag +++ /dev/null @@ -1,75 +0,0 @@ - - - - dev_update - Update - dev_update - newinp - sa - sb - sc - - - validation - Validation DataBase - validation - valid_intro - valid_method - valid_jk - valid_sys - luketests - luke1 - luke2 - luke3 - luke4 - luke5 - luke6 - h2o_msd - - - dev_todo - ToDo - dev_todo - todo_psi - todo_ham - todo_qmc - todo_tool - todo_comp - - - dev_basic - Developing QMCPACK - dev_basic - dev_code - dev_doxy - - - dev_design - Architecture - dev_design - patetrn - parallel - - - dev_psi - Trial Wave Functions - dev_psi - - - dev_jastrow - Jastrow functions - dev_jastrow - - - einsplinebuilder - EinsplineSetBuilder - einsplinebuilder - einspline_sec - adoptor_sec - - - index - Developers' guides - index - - diff --git a/doxygen/attic/dev/basic.dox b/doxygen/attic/dev/basic.dox deleted file mode 100644 index f7b8f0b0ac..0000000000 --- a/doxygen/attic/dev/basic.dox +++ /dev/null @@ -1,90 +0,0 @@ -/** \page dev_basic Developing QMCPACK -\section dev_code Code style - -We have not enforced any coding standard. However, we recommend to adopt "best -practices" for clean, simple, and logical codes. - -As the creator of C++ said, there is no coding standard everyone agrees on. Check out Stroustrup's FAQ. -A few coding standards are emerging. See a sample header file adopted by boost.org -- indentations: 2 space, disable tabs -- brackets -\code -{ - //stuff here -} -\endcode -- loops -\code -for (int i=0; i < n; ++i) -{ - //do the loop -} -\endcode -- class names: choose the name that can mean something to other developers and easy to grep - - WhatIsThisClass - - what_is_this_class - - But, do not use both at the same time, e.g., What_Is_This_Class is like using bold-faced, itallc and color fonts in a document. -- Local variable names: hide them as much as you can within the current scope, all lower cases preferred. -- Use astyle to format the codes, if your vim or emacs is not set properly. -\code -astyle -A1 -s2 -xe file -\endcode - -\section dev_doxy How to use doxygen to add a document - -All the documentation-related materials are in \c qmcpack/docs which has -- \c doxygen configuration files - - \c qmcpack.cfg : generate full code documentation - - \c dev.cfg : generate the master and developers' guide - - \c ug.cfg : generate userguides -- subdirectories - - \c ug : user guide - how to build, input definitions etc - - \c tutorials : tutorials on specific topics - - \c dev : developers' guide - - \c tex : latex files, mostly generated by \c doxygen, some are committed to the - repository with customization of the image sizes - -To generate documentations in the output directory on the working system, -replace the directory names in \c *.cfg files to remove long directory names. -\code -STRIP_FROM_PATH = /Users/jnkim/svnwork/qmcpack-trunk/src \ - /Users/jnkim/svnwork/qmcpack-trunk/docs -\endcode -and execute -\code -make -\endcode - -It can take a while to generate user guide, developers' guide, tutorial and -code documentation in \c doc/output directory. \c output/doxy/index.html is the -entry point. - -The developers' and user guide are prepared in *.dox files using -Markdown. -Simply add new files to the INPUT list in \c ug.cfg or \c dev.cfg and run \c doxygen, e.g. -\code -INPUT = ug/index.dox ug/gettingstarted.dox ug/somethingnew.dox -\endcode -See an example ug/qmc.dox. - - - -\c doxygen can generate latex files and \c tex directory has the generated latex files for -the user guide. - -These layout files are used to customize the tabs and navigators. -- \c DoxygenLayout.xml The main layout with \c qmcpack.cfg -- \c ug_layout.xml for the user guide with \c ug.cfg -- \c dev_layout.xml for the developers' guide with \c dev.cfg -- \c tut_layout.xml for the tutorials with \c tut.cfg -*/ diff --git a/doxygen/attic/dev/design.dox b/doxygen/attic/dev/design.dox deleted file mode 100644 index d5a5f184fc..0000000000 --- a/doxygen/attic/dev/design.dox +++ /dev/null @@ -1,34 +0,0 @@ -/*! \page dev_design Architecture - -\section patetrn Design Patterns -The main physical abstractions use the composite pattern. - -- Hamiltonian -\image html ham_class.png "Hamiltonians" -- Wavefunction -\image html wfs_class.png "Wavefunctions" - -These patterns are widely used at the initialization stage -- Builder/Factory -- Singleton - -\section parallel Thread-level parallelization - -\image html mpi_openmp_objects.png "Objects in a MPI task" - -Schematics to illustrate how objects are instantiated in a MPI task. Each -thread owns Walkers (squares), hamiltonians (open diamonds) and wavefunctions -(red solid circles). The objects are cloned per thread before starting the -qmc sections except for read-only shared data such as 3D B-spline -tables. - -Cloning objects is managed by CloneManager class from which QMC drivers -are derived. The number of clones is set by the number of OpenMP threads, -omp_get_max_threads(). The objects such as \c TrialWaveFunction and -\c QMCHamiltonian are expensive to create/copy/clone and they are instantiated -only once when the first qmc section is initialized. - - -*/ diff --git a/doxygen/attic/dev/einspline.dox b/doxygen/attic/dev/einspline.dox deleted file mode 100644 index 134399cffa..0000000000 --- a/doxygen/attic/dev/einspline.dox +++ /dev/null @@ -1,53 +0,0 @@ -/*! \page einsplinebuilder EinsplineSetBuilder - -EinsplineSetBuilder is used by BasisSetFactory to create a single-particle -orbital set (SPOset) using einspline library. - -It has many data members that are initialized with the input file and used to -extract a set of KS orbitals in the hdf5 file in ESHDF format. The builder is -rather complex to support multiple versions of the HDF5 files, muffin-tin -orbitals and localized orbitals and to handle logical operations with the -tiling etc. - -In EinsplineSetBuilder_createSPOSet.cpp, SPOSetBase* createSPOSet(xmlNodePtr cur) returns -- an EinsplineSet (see EinsplineSet.h), EinsplineSetExtended, EinsplineSetExtended > -- BsplineSet (see EinsplineAdoptor.h) - -How EinsplineSetBuilder instantiates a SPOSetBase in createSPOSet -1. Get attributes from xml determinantset or sposet -2. ReadOrbitalInfo() : the headnode obtains the basic properties of the orbitals from HDF5 - - ReadOrbitalInfo in EinsplineSetBuilderOld.cpp selects ReadOrbitalInfo_ESHDF in EinsplineSetBuilderESHDF.fft.cpp -3. BroadcastOrbitalInfo() : broadcast orbital information so that each MPI can do their job -4. AnalyzeTwists2(): check if all the necessary k-points are available to construct a supercell via tiling -5. Determine the precision, storage type (complex or real), truncation and create EinsplineSetExtended with storage type -\code -if (UseRealOrbitals) - OrbitalSet = new EinsplineSetExtended; -else - OrbitalSet = new EinsplineSetExtended >; -\endcode - - This does not create big objects, e.g., bspline table, but make data available for OccupyBands the subsequent operations. -6. OccupyBands_ESHDF() (in EinsplineSetBuilderESHDF.fft.cpp ) for the working spin - - SortBands (std::vector type) is constructed. It contains an ordered list of bands that can be used to create a SPOSet. - - By defaults, SortBands is ordered according to the BandInfo::Energy (extracted from eingenvalue /electrons/kpoint_K/spin_S/eigenvalues). - - With determinantset\@sort="2", SortBands is order with this priority, the band index, energy and twist. - -\section einspline_sec EinsplineSet - - -\section adoptor_sec EinsplineAdoptor -EinsplineAdoptor is a base class and its derived class is a specialization for the types and storage policy. - -- SplineR2RAdoptor : real einspline to real SPOset, equivalent to EsinplineSetExtended -- SplineC2RPackedAdoptor : complex einspline to real SPOset, equivalent to EinsplineSetExtended > -- SplineC2CPackedAdoptor : complex einspline to complex SPOset, equivalent to EinsplineSetExtended > - -The derived classes of EinsplineAdoptor have three template parameter, e.g., -SplineC2CPackedAdoptor. Here -- ST: spline datatype -- TT: target datatype == SPOSet datatype -- D : dimension -The most common usage is SplineC2CPackedAdoptor. - - -*/ diff --git a/doxygen/attic/dev/index.dox b/doxygen/attic/dev/index.dox deleted file mode 100644 index b9ad7556ec..0000000000 --- a/doxygen/attic/dev/index.dox +++ /dev/null @@ -1,36 +0,0 @@ -/*! \mainpage Developers' guides -QMCPACK is written in C++ and proficiency in C++ is required. Currently, C++03 -standard is adopted and the transition to C++11 will start after the code -freeze at the end of 2013. MPI, OpenMP and CUDA are used for parallelizations. - -The most recent released version is available at -https://www.qmcpack.org under UIUC/NCSA open-source licence. Those who -are interested in QMCPACK development are strongly encouraged to -contact the developers to establish collaborations so that one can -access to the developers' svn repository. This is exactly the same as -the release version except for being (i) slightly more recent, (ii) having fewer bugs due to bugfixes, and (iii) potentially having new bugs due to new features. -Although it is not required, the developers will appreciate if any new -software can be made available to others when the research and development -is published. The developers and users will comply with the -constraints posed by the contributors under the terms of the licence. - -These tools are used in QMCPACK development and familiarity with them will be helpful in working with QMCPACK. -- Compilers : GNU, Intel and IBM compilers are tested and supported. There - is no plan to support other compilers. -- subversion : revision system -- cmake : 2.8 and later, build system -- doxygen : 1.8, code documentation and the guides (including this.) - -\subpage dev_update - -\subpage validation - -\subpage dev_todo - -\subpage dev_basic - -\subpage dev_design - -\subpage dev_psi - -*/ diff --git a/doxygen/attic/dev/jastrow.dox b/doxygen/attic/dev/jastrow.dox deleted file mode 100644 index 7c0fe85c0b..0000000000 --- a/doxygen/attic/dev/jastrow.dox +++ /dev/null @@ -1,10 +0,0 @@ -/*! \page dev_jastrow Jastrow functions - -Jastrow functions use template classes with the template parameter FUNC for the radial function type, -- \c OneBodyJastrowOrbital : OneBody -- \c TwoBodyJastrowOrbital : TwoBody -- \c eeI_JastrowOrbital : ThreeBody - -The most commonly FUNCtor is BsplineFunctor, T=double with jastrow/\@function="bspline". - -*/ diff --git a/doxygen/attic/dev/psi.dox b/doxygen/attic/dev/psi.dox deleted file mode 100644 index 16686a49d1..0000000000 --- a/doxygen/attic/dev/psi.dox +++ /dev/null @@ -1,33 +0,0 @@ -/*! \page dev_psi Trial Wave Functions - -Each wavefunction XML element defines a trial wavefunction generally expressed as -\f[ -\Psi_T({\bf R})=\Pi_k\Psi_k -\f] -and WaveFunctionFactory processes the child nodes to add orbital components: -\code - - - - - - -\endcode -The wavefunction\@target associates the trial wavefunction with the quantum -particle set, "e", and their positions \f${\bf R}\f$. -Note that there can be several wavefunction and the name and -target are used to distinguish them. The scoping works so that there is no need to provide target for -each orbital. - -Internally, the log form of the trial wavefunction is used as -\f[ -\ln \Psi_T({\bf R})=\sum_k\ln\Psi_k -\f] -where \f$\Psi_k\f$ are derived classes from OrbitalBase. - - -\subpage dev_jastrow - -\subpage einsplinebuilder -*/ - diff --git a/doxygen/attic/dev/todo.dox b/doxygen/attic/dev/todo.dox deleted file mode 100644 index f01471c1f9..0000000000 --- a/doxygen/attic/dev/todo.dox +++ /dev/null @@ -1,39 +0,0 @@ -/*! \page dev_todo ToDo - -\section todo_psi Wavefunction -- analytic gradients for non-local PP optimization -- single-precision for hybrid orbitals -- truncated orbitals with PBC and complex orbitals -- optimize composite SPOSet -- grouping states with the same twist -- improve algorithms and implementations to construct hybrid orbitals -- decide how to specify excited states and excitations in general - -\section todo_ham Hamiltonians -- new observables -- forces -- break up \c HamiltonianFactory - -\section todo_qmc Drivers -- Need to discuss pros and cons of reconfiguration vs the - dynamic population method. - -\section todo_tool Workflow and tools - -\section todo_comp Computer Science Development -- threading - - plan to introduce \c VirtualParticleSet to handle - - moves on the sphere for non-local PP - - other fine-grained parallelization - - RQMC and correlated sampling drivers -- MPI update - - remove OOMPI - - \c boost::mpi, if \c cmake can do the job - - light-weight mpi - - MPI3 and RDMA -- SIMD algorithms -- accelerators - - A lot of features are missing on GPUs. - - Will have Xeon Phi port - -*/ diff --git a/doxygen/attic/dev/update.dox b/doxygen/attic/dev/update.dox deleted file mode 100644 index 609a904d8d..0000000000 --- a/doxygen/attic/dev/update.dox +++ /dev/null @@ -1,150 +0,0 @@ -/*! \page dev_update Update - -\section newinp New/updated input elements - -\subsection sa Setting samples - -- Use these parameters to set the samples during a vmc block including -the vmc stage during optimization -\code - - INT - INT - INT - INT - -\endcode - - Alternatively, one can set total samples with - \code - INT -\endcode - - steps is computed to ensure the target - samples=samplesperthread*MPI*threads are generated. They are stored internally and - loaded when a dmc block starts. -- The subsequent dmc blocks can overwrite the target samples - with targetwalkers. Note that it is the total - population not per MPI nor per thread. - \code - INT - \endcode - -\subsection sb Running DMC with reconfiguraton - -The fixed-population DMC, reconfiguration="yes", can be -used to speed up the equilibration and also to obtain the -better parallel performance due to the perfect load balance. -\code - - 1 - - - yes - 0.02 - - - - 0.01 - - - - no - 4096 - 0.01 - -\endcode - -- New parameters to safeguars runs with any processors -\code -INT -\endcode - -\subsection sc Defining single-particle orbital sets - -The original XML syntax to define a SPOset has many -limitations. Among them is the difficulty to compose a SPOSet -of different types, e.g.,LCAO + Bspline. And, -EinsplineSetBuilder is too big and unwieldy for changes. And, -the SPOSets may be used by other classes than the determinant -classes, e.g., estimators. - -The recent changes to address these issues are summarized here. - -\code - - - - - - - - - - spo0 spo1 - - - - - - - - - -\endcode - -A simpler definition for the ground-state wavefunction is -\code - - - - - - - - - - - -\endcode - -The new input is equivalent to -\code - - - - - - - - - - - - - - -\endcode - -For LCAO (MO, MolecularOrbitals) basis set, the only change is that sposet can -be defined outside of the determinantset. The same basis set can be used -as the basis for the observables. - -It should be straightforward to combine LCAO and 3D B-spline with two ionic -systems, one to definte the LCAO basis set and one to define a periodic system. -Other usages include -- splitting a big 3D B-spline into multiple sets for threading and to improve -memory access -- handling hybrid orbitals (LAPW or MT orbitals) -- definiing an optimizable SPOSets with fixed orbitals and excitations for the - multideterminants - -Other topics -- More on SPOset for advanced orbitals, AFM, LDA+U, Jeremy -- Multideterminant, Miguel - -*/ diff --git a/doxygen/attic/dev/validation.dox b/doxygen/attic/dev/validation.dox deleted file mode 100644 index f7d27a05ec..0000000000 --- a/doxygen/attic/dev/validation.dox +++ /dev/null @@ -1,187 +0,0 @@ -/*! \page validation Validation DataBase - -\section valid_intro Validation types -- Correctness -- Input changes -- Performance - -\section valid_method How to manage the tests - -Generatl consideration -- Where to put hdf5 files and how to make them available -- How to organize the data -- How to inspect the data -- Web portal - -\subsection valid_jk Validation suite by Jaron -\code -svn co https://subversion.assembla.com/svn/qmcdev/validate -\endcode -- PP, XML files in the repository - -\section valid_sys Candidate systems - - - - - - - - - - - - - - - - - - - -
NameBCSPOSetJastrowMSDoptvmcdmcbuild
HEG PBC HEGN
Li2 open LCAO/STON
H2O open LCAO/GTOY
graphitePBC bsplineN
C20open bsplineN
- -\section luketests Tests provided by Luke - -\subsection luke1 non-orthorhombic-wfn-test -This test looks at whether qmcpack can handle a nonorthorombic unit cell -correctly. The test is identical to the carbon test with no jastrow, but -is instead in a cell that is the primitive cell for fcc. The C-nojastrow -test should be used to see that the kinetic energy of the wavefunction in -VMC is equal to that in DFT. In this case, the kinetic energy of the DFT -wavefunction is identified in the pw2casino output as: -\code -Kinetic energy 3.59554422756845 au -\endcode - -Another useful test is to see whether the ion-ion energy is the same -between pwscf and qmcpack. In this case IonIon from the vmc output should -be compared to Ewald energy from pw2casion: -\code -Ewald energy -7.97367317237205 au -\endcode - -Please note that these results were achieved using the general version of the -code that can handle complex wavefunctions. - -\subsection luke2 real-vs-complex-test -This test looks at the difference between the real and complex versions of the -code. The system under consideration is a periodic cubic cell of carbon at -~ 100 GPa that contains a single carbon atom. There are two four qmcpack input -files, C-gamma-real.xml, C-gamma-complex.cml, C-L-real.xml and C-L-complex.xml. -They are intended to be fed to qmcpack compiled either as real only -(for C-*-real.xml) or as a general complex code (C-*-complex.xml). If all goes -well than the answers between the two codes should be the same for the given -K-point. Unfortunately this is not currently the case: - -\code -gamma-real: Total energy: -5.50372 +/- 0.00011 -gamma-complex: Total energy: -5.509886 +/- 0.000099 - -L-real: Total energy: -5.26443 +/- 0.00011 -L-complex: Total energy: -5.26385 +/- 0.00011 -\endcode - -The problem may be that the highest occupied energy level is triply degenerate -in both cases and the code is forced to make some arbitrary decisions. See for -example C-gamma-nscf.out and C-L-nscf.out which list the band energies after -the nscf calculations. - -\subsection luke3 cubic-wfn-test -This test looks at the ability of the code to handle einspline wavefunctions. -The system under consideration is a periodic cubic cell of carbon at ~ 100 GPa -that contains a single carbon atom. There is one qmcpack input file -C-nojastrow.xml. Also included is C-pw2casino.out. The C-nojastrow test -should be used to see that the kinetic energy of the wavefunction in VMC is -equal to that in DFT. In this case, the kinetic energy of the DFT wavefunction -is identified in the pw2casino output as: -\code -Kinetic energy 3.79927940300310 au -\endcode - -Another useful test is to see whether the ion-ion energy is the same between -pwscf and qmcpack. In this case IonIon from the vmc output should be compared -to Ewald energy from pw2casion: -\code -Ewald energy -4.53967596716976 au -\endcode - -Please note that these results were achieved using the general version of the -code that can handle complex wavefunctions. - - -\subsection luke4 wavefunction-tiling -The goal of this test is to compare the facility of the code to tile -wavefunctions from the primitive cell to a supercell versus a naive -version where the wavefunctions are simply created in the supercell. - -There are two input files C-tiled.xml and C-nottiled.xml. Running each -of them will produce fairly accurate VMC and DMC energies of a 4 atom -cubic supercell of FCC carbon. The numbers produced should be: -\code -VMC: LocalEnergy = -24.15795 +/- 0.00089 -DMC: LocalEnergy = -24.22211 +/- 0.00089 -\endcode - -If available, this also provides a logical place to test the GPU version -of the code. The input file C-nottiled-gpu.xml is intended to be run -on GPUs if available. It should produce exactly the same VMC and DMC -energies as the CPU versions for this problem. One should also check -whether the MPC is functioning properly on the GPUs. For the DMC: - -\code -CPU - MPC: -7.9444 +/- 0.0019 -GPU - MPC: 66.2867 +/- 0.0053 -\endcode - -(OBVIOUSLY THE GPU MPC is currently broken, but the rest of the energy -is working fine (11/21/2013)) - -\subsection luke5 all-electron-test -This test looks at the ability of the code to handle a mixture of -pseudopotentials and coulomb type external potentials in the same -cell. The test LiH-all-AE.xml is a primitive cell of LiH with both -the Li and the H represented by coulomb potentials. LiH-all-pseudo.xml -has both of them represented by local pseudopotentials and -LiH-H-AE.xml has a coulomb potential for H and a pseudopotential for Li. -As these are very hard pseudopotentials, all of the energies should be -quite close to one another. Also it is worth checking that the IonIon -term is very close to the output from quantum espresso as a sanity check. -\code -IonIon: -3.53966338 Ha -\endcode - -For reference VMC and DMC energies from the three runs are provided: -\code -ALL-AE VMC: -8.3042 +/- 0.0023 -ALL-AE DMC: -8.31500 +/- 0.00024 - -H-AE VMC: -8.2932 +/- 0.0014 -H-AE DMC: -8.30101 +/- 0.00040 - -ALL-pseudo VMC: -8.2909 +/- 0.0017 -ALL-pseudo DMC: -8.30102 +/- 0.00039 -\endcode - -\subsection luke6 mechanicstest -This looks at the ability of the code to change parameters between DMC -blocks. C-change-population.xml changes the target DMC population between -blocks. Inspecting C-change-population.s00?.dmc.dat should show that the -number of walkers hovers around 1024 for block 2, 2048 for block 3 and -4096 for block 4. - -C-change-timestep.xml changes the DMC timestep between blocks. Doing a -grep on the output of this run for " time step" should show the timestep -changing from 0.01 to 0.005 to 0.0025. The actual time step error is rather -small in this case, but the acceptance ratio does change for the different -blocks. 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QMC methods and algorithms available in QMCPACK

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copy exch vpt sub exch vpt sub vpt vpt2 Rec fill - 2 copy vpt Square fill Bsquare} bind def -/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def -/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def -/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill - Bsquare} bind def -/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill - Bsquare} bind def -/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def -/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill - 2 copy vpt Square fill Bsquare} bind def -/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill - 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def -/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def -/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def -/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def -/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def -/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def -/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def -/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def -/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def -/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def -/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def -/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def -/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def -/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def -/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def -/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def -/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def -/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def -/DiaE {stroke [] 0 setdash vpt add M - hpt neg vpt neg V hpt vpt neg V - hpt vpt V hpt neg vpt V closepath stroke} def -/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M - 0 vpt2 neg V hpt2 0 V 0 vpt2 V - hpt2 neg 0 V closepath stroke} def -/TriUE {stroke [] 0 setdash vpt 1.12 mul add M - hpt neg vpt -1.62 mul V - hpt 2 mul 0 V - hpt neg vpt 1.62 mul V closepath stroke} def -/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M - hpt neg vpt 1.62 mul V - hpt 2 mul 0 V - hpt neg vpt -1.62 mul V closepath stroke} def -/PentE {stroke [] 0 setdash gsave - translate 0 hpt M 4 {72 rotate 0 hpt L} repeat - closepath stroke grestore} def -/CircE {stroke [] 0 setdash - hpt 0 360 arc stroke} def -/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def -/DiaW {stroke [] 0 setdash vpt add M - hpt neg vpt neg V hpt vpt neg V - hpt vpt V hpt neg vpt V Opaque stroke} def -/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M - 0 vpt2 neg V hpt2 0 V 0 vpt2 V - hpt2 neg 0 V Opaque stroke} def -/TriUW {stroke [] 0 setdash vpt 1.12 mul add M - hpt neg vpt -1.62 mul V - hpt 2 mul 0 V - hpt neg vpt 1.62 mul V Opaque stroke} def -/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M - hpt neg vpt 1.62 mul V - hpt 2 mul 0 V - hpt neg vpt -1.62 mul V Opaque stroke} def -/PentW {stroke [] 0 setdash gsave - translate 0 hpt M 4 {72 rotate 0 hpt L} repeat - Opaque stroke grestore} def -/CircW {stroke [] 0 setdash - hpt 0 360 arc Opaque stroke} def -/BoxFill {gsave Rec 1 setgray fill grestore} def -/Density { - /Fillden exch def - currentrgbcolor - /ColB exch def /ColG exch def /ColR exch def - /ColR ColR Fillden mul Fillden sub 1 add def - /ColG ColG Fillden mul Fillden sub 1 add def - /ColB ColB Fillden mul Fillden sub 1 add def - ColR ColG ColB setrgbcolor} def -/BoxColFill {gsave Rec PolyFill} def -/PolyFill {gsave Density fill grestore grestore} def -/h {rlineto rlineto rlineto gsave fill grestore} bind def -% -% PostScript Level 1 Pattern Fill routine for rectangles -% Usage: x y w h s a XX PatternFill -% x,y = lower left corner of box to be filled -% w,h = width and height of box -% a = angle in degrees between lines and x-axis -% XX = 0/1 for no/yes cross-hatch -% -/PatternFill {gsave /PFa [ 9 2 roll ] def - PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate - PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec - gsave 1 setgray fill grestore clip - currentlinewidth 0.5 mul setlinewidth - /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def - 0 0 M PFa 5 get rotate PFs -2 div dup translate - 0 1 PFs PFa 4 get div 1 add floor cvi - {PFa 4 get mul 0 M 0 PFs V} for - 0 PFa 6 get ne { - 0 1 PFs PFa 4 get div 1 add floor cvi - {PFa 4 get mul 0 2 1 roll M PFs 0 V} for - } if - stroke grestore} def -% -/languagelevel where - {pop languagelevel} {1} ifelse - 2 lt - {/InterpretLevel1 true def} - {/InterpretLevel1 Level1 def} - ifelse -% -% PostScript level 2 pattern fill definitions -% -/Level2PatternFill { -/Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} - bind def -/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} ->> matrix makepattern -/Pat1 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke - 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} ->> matrix makepattern -/Pat2 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L - 8 8 L 8 0 L 0 0 L fill} ->> matrix makepattern -/Pat3 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L - 0 12 M 12 0 L stroke} ->> matrix makepattern -/Pat4 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L - 0 -4 M 12 8 L stroke} ->> matrix makepattern -/Pat5 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L - 0 12 M 8 -4 L 4 12 M 10 0 L stroke} ->> matrix makepattern -/Pat6 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L - 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} ->> matrix makepattern -/Pat7 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L - 12 0 M -4 8 L 12 4 M 0 10 L stroke} ->> matrix makepattern -/Pat8 exch def -<< Tile8x8 - /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L - -4 0 M 12 8 L -4 4 M 8 10 L stroke} ->> matrix makepattern -/Pat9 exch def -/Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def -/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def -/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def -/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def -/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def -/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def -/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def -} def -% -% -%End of PostScript Level 2 code -% -/PatternBgnd { - TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse -} def -% -% Substitute for Level 2 pattern fill codes with -% grayscale if Level 2 support is not selected. -% -/Level1PatternFill { -/Pattern1 {0.250 Density} bind def -/Pattern2 {0.500 Density} bind def -/Pattern3 {0.750 Density} bind def -/Pattern4 {0.125 Density} bind def -/Pattern5 {0.375 Density} bind def -/Pattern6 {0.625 Density} bind def -/Pattern7 {0.875 Density} bind def -} def -% -% Now test for support of Level 2 code -% -Level1 {Level1PatternFill} {Level2PatternFill} ifelse -% -/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont -dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall -currentdict end definefont pop -/MFshow { - { dup 5 get 3 ge - { 5 get 3 eq {gsave} {grestore} ifelse } - {dup dup 0 get findfont exch 1 get scalefont setfont - [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 - get exch 4 get {show} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq - {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 - get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div - dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get - show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop - pop aload pop M} ifelse }ifelse }ifelse } - ifelse } - forall} bind def -/MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } - {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont - 6 get stringwidth pop add} {pop} ifelse} ifelse} forall} bind def -/MLshow { currentpoint stroke M - 0 exch R - Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def -/MRshow { currentpoint stroke M - exch dup MFwidth neg 3 -1 roll R - Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def -/MCshow { currentpoint stroke M - exch dup MFwidth -2 div 3 -1 roll R - Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def -/XYsave { [( ) 1 2 true false 3 ()] } bind def -/XYrestore { [( ) 1 2 true false 4 ()] } bind def -end -%%EndProlog -%%Page: 1 1 -gnudict begin -gsave -50 50 translate -0.100 0.100 scale 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-1320 4122 M -[ [(Helvetica) 200.0 0.0 true true 0 (-10.5)] -] -66.7 MRshow -1.000 UL -LTb -1440 4335 M -63 0 V -4061 0 R --63 0 V -stroke -1320 4335 M -[ [(Helvetica) 200.0 0.0 true true 0 (-10.48)] -] -66.7 MRshow -1.000 UL -LTb -1698 2720 M -0 63 V -0 1657 R -0 -63 V -2127 2720 M -0 63 V -0 1657 R -0 -63 V -2557 2720 M -0 63 V -0 1657 R -0 -63 V -2987 2720 M -0 63 V -0 1657 R -0 -63 V -3416 2720 M -0 63 V -0 1657 R -0 -63 V -3846 2720 M -0 63 V -0 1657 R -0 -63 V -4275 2720 M -0 63 V -0 1657 R -0 -63 V -4705 2720 M -0 63 V -0 1657 R -0 -63 V -5134 2720 M -0 63 V -0 1657 R -0 -63 V -5564 2720 M -0 63 V -0 1657 R -0 -63 V -stroke -1440 4440 N -0 -1720 V -4124 0 V -0 1720 V --4124 0 V -Z stroke -LCb setrgbcolor -380 3580 M -currentpoint gsave translate 90 rotate 0 0 moveto -[ [(Helvetica) 200.0 0.0 true true 0 (Energy \(Hartrees\))] -] -66.7 MCshow -grestore -LTb -3502 4740 M -[ [(Helvetica) 200.0 0.0 true true 0 (diamond-dmc.s002.dmc.dat)] -] -66.7 MCshow -1.000 UP -1.000 UL -LTb 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-1 137 V -1 -289 V -0 260 V -1 218 V -1 -10 V -1 -39 V -1 32 V -1 -45 V -1 235 V -0 -70 V -1 -269 V -1 -11 V -1 331 V -1 -413 V -1 78 V -1 -355 V -0 195 V -1 98 V -1 -258 V -1 387 V -1 -242 V -1 101 V -1 -186 V -0 164 V -1 105 V -1 -125 V -1 79 V -1 -239 V -1 -71 V -1 38 V -1 52 V -0 48 V -1 18 V -1 -200 V -1 305 V -1 -28 V -1 135 V -1 -94 V -0 -72 V -1 185 V -1 28 V -1 227 V -1 -356 V -1 -51 V -1 -15 V -0 -26 V -1 53 V -1 -165 V -1 -106 V -1 34 V -1 601 V -1 -362 V -0 -277 V -1 108 V -1 259 V -1 -153 V -1 228 V -1 -67 V -1 -225 V -0 253 V -1 -68 V -1 -132 V -1 204 V -1 -129 V -1 55 V -1 -296 V -0 1 V -1 -131 V -1 110 V -1 -178 V -1 279 V -1 307 V -1 132 V -0 69 V -1 -105 V -1 19 V -1 161 V -1 -595 V -1 132 V -1 72 V -0 66 V -1 131 V -1 -156 V -1 106 V -1 -57 V -1 -58 V -1 -139 V -0 164 V -1 -71 V -1 262 V -1 -11 V -1892 3603 L -1 151 V -1 41 V -0 -16 V -1 173 V -1 -257 V -1 -105 V -1 46 V -1 -8 V -1 189 V -1 -42 V -0 -209 V -1 124 V -1 66 V -1 -128 V -1 128 V -1 -188 V -1 -240 V -0 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sRGB IEC61966-2.1 - - - xmp.iid:F87F11740720681188A9E5CA74E3FE9D - xmp.did:F77F11740720681188A9E5CA74E3FE9D - xmp.did:F77F11740720681188A9E5CA74E3FE9D - - - - created - xmp.iid:F77F11740720681188A9E5CA74E3FE9D - 2013-05-26T10:30:09-04:00 - Adobe Photoshop CS5.1 Macintosh - - - converted - from image/png to image/epsf - - - saved - xmp.iid:F87F11740720681188A9E5CA74E3FE9D - 2013-05-26T11:44:02-04:00 - Adobe Photoshop CS5.1 Macintosh - / - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - %end_xml_packet [{photoshop_metadata_stream} 2 dict begin /Type /Metadata def /Subtype /XML def currentdict end /PUT pdfmark [{photoshop_metadata_stream} MetadataString /PUT pdfmark [/_objdef {nextImage} /NI pdfmark %end_xml_code gsave % EPS gsave /hascolor /deviceinfo where {pop deviceinfo /Colors known 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_currentgray 1 exch sub 0 1 0 0 setcmykcolor _currentgray 1 exch sub 0 0 1 0 setcmykcolor _currentgray 1 exch sub 0 0 0 1 setcmykcolor _currentgray 1 exch sub 4 {4 copy} repeat 1 0 0 0 foureq {/band 1 store} if 0 1 0 0 foureq {/band 2 store} if 0 0 1 0 foureq {/band 3 store} if 0 0 0 1 foureq {/band 4 store} if 0 0 0 0 foureq {/band 6 store} if} if blank {/band 6 store} if gsave % Image Header gsave /rows 480 def /cols 640 def 640 480 scale level2 { band 0 eq { /DeviceRGB } {/DeviceGray} ifelse setcolorspace currentdict /PhotoshopDuotoneColorSpace undef currentdict /PhotoshopDuotoneAltColorSpace undef } if /picstr1 640 string def /picstr2 640 string def /picstr3 640 string def /picstr4 640 string def /_rowpadstr 640 string def /rawreaddata {hasDecodeFile 0 eq {/decodeFile currentfile /ASCII85Decode filter def /hasDecodeFile 1 def} if decodeFile exch readstring pop} def /padreaddata { _topPad 0 gt { /_topPad _topPad 1 sub def pop _rowpadstr } { _subImageRows 0 gt { /_subImageRows _subImageRows 1 sub def dup _leftPad _picsubstr rawreaddata putinterval } { pop _rowpadstr } ifelse } ifelse } def /image2 level2 {/image load def} {{begin Width Height BitsPerComponent ImageMatrix Decode length 2 eq {/DataSource load image} if Decode length 6 eq {DataSource 0 get DataSource 1 get DataSource 2 get true 3 colorimage} if Decode length 8 eq {DataSource 0 get DataSource 1 get DataSource 2 get DataSource 3 get true 4 colorimage} if end} def} ifelse /_image2 level2 {/_image load def} {{begin Width Height BitsPerComponent ImageMatrix /DataSource load _image end} def} ifelse /beginimage level2 {{ band 0 eq band 4 eq or band 5 eq or {image2} {negative {{pop 0}} {{pop 1}} ifelse _settransfer _image2} ifelse } def} {{pop .9 setgray 0 0 moveto 0 1 lineto 1 1 lineto 1 0 lineto fill 0 setgray 0 1 translate 1 cols div 1 rows div scale /ratio {cols 400 div mul} def /Helvetica findfont 15 ratio scalefont setfont 5 ratio -20 ratio moveto (ASCII85 encoded image needs PostScript Level 2) show /x 128 string def {currentfile x readline {} {pop exit} ifelse (~>) search {pop pop pop exit} {pop} ifelse } loop } def} ifelse /hasDecodeFile 0 def /readdata /rawreaddata load bind def 12 dict begin /ImageType 1 def /Width cols def /Height rows def /ImageMatrix [cols 0 0 rows neg 0 rows] def /BitsPerComponent 8 def band 0 eq {/Decode [0 1 0 1 0 1] def /MultipleDataSources true def /DataSource [ {picstr1 readdata} {picstr2 readdata} {picstr3 readdata picstr4 readdata pop} ] def} {/Decode [0 1] def /DataSource { picstr1 readdata pop picstr2 readdata pop picstr3 readdata pop picstr4 readdata } def} ifelse currentdict end %%BeginBinary: 1554695 beginimage s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! 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xmp.did:F97F11740720681188A9E5CA74E3FE9D - - - - created - xmp.iid:F97F11740720681188A9E5CA74E3FE9D - 2013-05-26T10:30:09-04:00 - Adobe Photoshop CS5.1 Macintosh - - - converted - from image/png to image/epsf - - - saved - xmp.iid:FA7F11740720681188A9E5CA74E3FE9D - 2013-05-26T11:44:25-04:00 - Adobe Photoshop CS5.1 Macintosh - / - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - %end_xml_packet [{photoshop_metadata_stream} 2 dict begin /Type /Metadata def /Subtype /XML def currentdict end /PUT pdfmark [{photoshop_metadata_stream} MetadataString /PUT pdfmark [/_objdef {nextImage} /NI pdfmark %end_xml_code gsave % EPS gsave /hascolor /deviceinfo where {pop deviceinfo /Colors known {deviceinfo /Colors get exec 1 gt} {false} ifelse} {/statusdict where {pop statusdict /processcolors known 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sub 0 0 0 1 setcmykcolor _currentgray 1 exch sub 4 {4 copy} repeat 1 0 0 0 foureq {/band 1 store} if 0 1 0 0 foureq {/band 2 store} if 0 0 1 0 foureq {/band 3 store} if 0 0 0 1 foureq {/band 4 store} if 0 0 0 0 foureq {/band 6 store} if} if blank {/band 6 store} if gsave % Image Header gsave /rows 480 def /cols 640 def 640 480 scale level2 { band 0 eq { /DeviceRGB } {/DeviceGray} ifelse setcolorspace currentdict /PhotoshopDuotoneColorSpace undef currentdict /PhotoshopDuotoneAltColorSpace undef } if /picstr1 640 string def /picstr2 640 string def /picstr3 640 string def /picstr4 640 string def /_rowpadstr 640 string def /rawreaddata {hasDecodeFile 0 eq {/decodeFile currentfile /ASCII85Decode filter def /hasDecodeFile 1 def} if decodeFile exch readstring pop} def /padreaddata { _topPad 0 gt { /_topPad _topPad 1 sub def pop _rowpadstr } { _subImageRows 0 gt { /_subImageRows _subImageRows 1 sub def dup _leftPad _picsubstr rawreaddata putinterval } { pop _rowpadstr } ifelse } ifelse } def /image2 level2 {/image load def} {{begin Width Height BitsPerComponent ImageMatrix Decode length 2 eq {/DataSource load image} if Decode length 6 eq {DataSource 0 get DataSource 1 get DataSource 2 get true 3 colorimage} if Decode length 8 eq {DataSource 0 get DataSource 1 get DataSource 2 get DataSource 3 get true 4 colorimage} if end} def} ifelse /_image2 level2 {/_image load def} {{begin Width Height BitsPerComponent ImageMatrix /DataSource load _image end} def} ifelse /beginimage level2 {{ band 0 eq band 4 eq or band 5 eq or {image2} {negative {{pop 0}} {{pop 1}} ifelse _settransfer _image2} ifelse } def} {{pop .9 setgray 0 0 moveto 0 1 lineto 1 1 lineto 1 0 lineto fill 0 setgray 0 1 translate 1 cols div 1 rows div scale /ratio {cols 400 div mul} def /Helvetica findfont 15 ratio scalefont setfont 5 ratio -20 ratio moveto (ASCII85 encoded image needs PostScript Level 2) show /x 128 string def {currentfile x readline {} {pop exit} ifelse (~>) search {pop pop pop exit} {pop} ifelse } loop } def} ifelse /hasDecodeFile 0 def /readdata /rawreaddata load bind def 12 dict begin /ImageType 1 def /Width cols def /Height rows def /ImageMatrix [cols 0 0 rows neg 0 rows] def /BitsPerComponent 8 def band 0 eq {/Decode [0 1 0 1 0 1] def /MultipleDataSources true def /DataSource [ {picstr1 readdata} {picstr2 readdata} {picstr3 readdata picstr4 readdata pop} ] def} {/Decode [0 1] def /DataSource { picstr1 readdata pop picstr2 readdata pop picstr3 readdata pop picstr4 readdata } def} ifelse currentdict end %%BeginBinary: 1553560 beginimage s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! -s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-!s8W-! 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sub 0 0 0 1 setcmykcolor _currentgray 1 exch sub 4 {4 copy} repeat 1 0 0 0 foureq {/band 1 store} if 0 1 0 0 foureq {/band 2 store} if 0 0 1 0 foureq {/band 3 store} if 0 0 0 1 foureq {/band 4 store} if 0 0 0 0 foureq {/band 6 store} if} if blank {/band 6 store} if gsave % Image Header gsave /rows 432 def /cols 600 def 287.9762 207.3429 scale level2 { band 0 eq { /DeviceRGB } {/DeviceGray} ifelse setcolorspace currentdict /PhotoshopDuotoneColorSpace undef currentdict /PhotoshopDuotoneAltColorSpace undef } if /picstr1 600 string def /picstr2 600 string def /picstr3 600 string def /picstr4 600 string def /_rowpadstr 600 string def /rawreaddata {hasDecodeFile 0 eq {/decodeFile currentfile /ASCII85Decode filter def /hasDecodeFile 1 def} if decodeFile exch readstring pop} def /padreaddata { _topPad 0 gt { /_topPad _topPad 1 sub def pop _rowpadstr } { _subImageRows 0 gt { /_subImageRows _subImageRows 1 sub def dup _leftPad _picsubstr rawreaddata putinterval } { pop _rowpadstr } ifelse } 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-diagrams for QMCPACK generated from the source code using the doxygen -tool. QMCPACK is an open-source production level many-body ab initio -Quantum Monte Carlo code for computing the electronic structure of -atoms, molecules, and solids, including metals. Designed with the -modularity afforded by object-oriented architecture, QMCPACK makes -extensive use of template programming to achieve high -computational efficiency through inlined specializations. Full details -of QMCPACK are accessible via the main site http://www.qmcpack.org , -including the latest manual PDF at -https://docs.qmcpack.org/qmcpack_manual.pdf - -Development of QMCPACK is managed via https://github.com/QMCPACK/qmcpack - -*/ diff --git a/doxygen/attic/input_opt.tex b/doxygen/attic/input_opt.tex deleted file mode 100644 index cb0b874f7d..0000000000 --- a/doxygen/attic/input_opt.tex +++ /dev/null @@ -1,43 +0,0 @@ -\subsection{Optimization} - -\begin{lstlisting}[language=xml,escapeinside={<:}{:>}, -emph={qmc},emphstyle=\bfseries\color{blue}] - - - - - yes - 100 - 100 - 100 - 1 - 0.5 - 8000 - 1e6 - 0.0 - -1e6 - 0.95 - 0.00 - 0.05 - 0.95 - 5 - 3 - -8 - 0.01 - 0.75 - yes - yes - yes - 5e-3 - - -\end{lstlisting} -\begin{table}[h] -\begin{center} -\begin{tabular}{llll}\hline -\end{tabular} -\end{center} -\caption{Parameters ...} -\label{req.packages} -\end{table} - diff --git a/doxygen/attic/input_qmc.tex b/doxygen/attic/input_qmc.tex deleted file mode 100644 index 791d97332d..0000000000 --- a/doxygen/attic/input_qmc.tex +++ /dev/null @@ -1,62 +0,0 @@ -\subsection{Parameters for qmc sections}\label{common.sec} - -\begin{table}[h] -\begin{center} -%\begin{tabular*}{\textwidth}{l l m{5cm} l}\hline -\begin{tabular}{l c p{0.4\textwidth} c c } -\hline -\bfseries name & \bfseries method& \bfseries description & \bfseries datatype & \bfseries requirement \\ -\hline - walkers & all & number of walkers per thread & integer& $> 0$ \\ -warmup\_steps & all & steps during a warm-up stage& integer& $\geq 0$ \\ -blocks & all& number of blocks & integer& $> 0$ \\ -steps& all& number of steps per block & integer& $> 0$ \\ -time\_step& all & time step & real& $> 0.0$ \\ -use\_drift& vmc & use drift for VMC sampling & choice& yes$|$no \\ -samples& vmc & configurations accumulated for optimizations or subsequent DMC runs & integer& $\geq 0$ \\ -\hline -\end{tabular} -%\end{tabular*} -\end{center} -\caption{Parameters for \texttt{qmc} sections. } -\label{req.packages} -\end{table} - - -\begin{lstlisting}[language=xml, -emph={qmc,parameter},emphstyle=\bfseries\color{blue}] - - 1 - 100 - 100 - 100 - 0.5 - -\end{lstlisting} - -\subsection{Diffusion Monte Carlo simulations}\label{dmc.sec} -A typical input for running DMC is: -\begin{lstlisting}[language=xml,escapeinside={<:}{:>}, -emph={qmc},emphstyle=\bfseries\color{blue}] - - yes - 100 - 100 - 100 - 1 - 0.5 - 8000 - - - 0.01 - 1000 - 100 - 100 - -\end{lstlisting} - -Note that a \texttt{vmc} section precedes a \texttt{dmc}. In addition to -a usual set of parameters for \texttt{vmc} as discussed in section ~\ref{common.sec}, -\begin{lstlisting}[language=xml, emph={parameter},emphstyle=\bfseries\color{blue}] - 8000 -\end{lstlisting} diff --git a/doxygen/attic/intro.tex b/doxygen/attic/intro.tex deleted file mode 100644 index c3f11181d6..0000000000 --- a/doxygen/attic/intro.tex +++ /dev/null @@ -1,122 +0,0 @@ -\part{Introduction to QMCPACK}\label{intro.part}%\hyperlabel{intro.part}% - - This guide is not meant to discuss Quantum Monte Carlo methods and is -written on the assumption that the users are familiar with various QMC -algorithms. There are many excellent tutorials and talks on QMC methods -and numerous published works. A short list includes - -\begin{itemize} -\item{}\href{http://www.physics.uiuc.edu/people/Ceperley/}{Home page of Prof. David M Ceperley} -\item{}\href{http://cms.mcc.uiuc.edu/wiki/display/ss2007qmc/Home}{ -Quantum Monte Carlo from Minerals and Materials to Molecules, -2007 Summer School on Computational Materials Science} -%\item{}\href{http://cdsagenda5.ictp.trieste.it/full_display.php?ida=a0332} -%{Joint DEMOCRITUS-ICTP School on Continuum Quantum Monte CarloMethods (Trieste, Italy, 2004) } -\item{}\href{http://www.tcm.phy.cam.ac.uk/~mdt26/casino2.html}{QUANTUM MONTE CARLO AND THE CASINO PROGRAM, UK} -\end{itemize} - -\section{Getting and building QMCPACK}\label{start.sec} - -Consult \wiki for the updated instructions and helps on advanced topics. - -\subsection{Prerequisite}\label{pre.sec} - -QMCPACK can be installed on any Unix/Linux distribution with recent gnu -compilers (4.1 and higher). Other tested compilers are Intel compilers and IBM -VisualAge C++. \boost provides current status of C++ compilers. Please check -if your compiler can support {\tt boost/random} library, which is the minimum -requirement to compile QMCPACK and associated packages. - -In order to install QMCPACK, the users have to install \cmake and several -required packages. These packages are included in the standard Linux/cygwin -distributions or can be downloaded by following the links. If these libraries -are installed in standard directories, {\tt /usr}, {\tt /usr/local}, no action -is necessary. Alternatively, the users can set environment variables \texttt{ -XYZ\_HOME} where \texttt{XYZ} stands for the name of package; the build utility -can locate the libraries and use them. - -The build utility \cmake will look for {\tt XYZ\_HOME/include} for the header -files and \texttt{XYZ\_HOME/lib} for the library files in addition to the -standard paths. When multiple environment variables apply to a library, e.g., {\tt -blas/lapack}, the search is done according to the given order. On many HPC -centers, these packages are managed by utilities like \textbf{module} and -\textbf{softenv}. Consult the documentations on each site. - -\subsection{Building using {\tt cmake}}\label{cmake.sec} - -For {\tt bash} users, -\begin{enumerate} -\item Download the source code using subversion: -\begin{lstlisting} - svn co http://cms.mcc.uiuc.edu/svn/qmcpack-dev/trunk qmcpack -\end{lstlisting} -\item Move to a build directory: -\begin{lstlisting} - cd qmcpack/build -\end{lstlisting} -\item Set compilers and \texttt{XYZ\_HOME} for the required external packages: -\begin{lstlisting} - export CXX=g++ - export CC=gcc -\end{lstlisting} -\item Run {\tt cmake} to create \nolinkurl{Makefile}s: -\begin{lstlisting} - cmake .. -\end{lstlisting} -\item Build everything: -\begin{lstlisting} - make -\end{lstlisting} -\end{enumerate} - -If everything goes well, main executable {\tt qmcapp} and other utilites are -located in {\tt bin} directory. - -Customized compiler flags are provided for these compilers: -\begin{itemize} -\item{}GNU compilers 4.1 and higher : GNUCompilers.cmake -\begin{lstlisting} - export CXX=g++ - export CC=gcc -\end{lstlisting} -\item{}Intel compilers 9.* and higher : IntelCompilers.cmake -\begin{lstlisting} - export CXX=icpc - export CC=icc -\end{lstlisting} -\item{}IBM Visual Age C++ : IBMCompilers.cmake -\begin{lstlisting} - export CXX=xlC_r - export CC=xlc_r -\end{lstlisting} -\end{itemize} -The OpenMP parallelization is automatically enabled with these compilers. To -enable MPI parallelization on distributed-memory computers, set {\tt CXX} to an -appropriate compiler, e.g. {\tt mpicxx}. - -\subsection{Running QMC} - -Once the compilation is completed, \textbf{bin/qmcapp} the main QMCPACK -application will be created in the build directory. In your shell (assuming -that you are currently in \emph{todir}/build directory), simply type - -\begin{verbatim} - $ bin/qmcapp -\end{verbatim} -and a message will appear indicating no valid input file is provided. - -\begin{lstlisting}[float] -===================================================== - qmcpack 0.4 - -(c) Copyright 2003- qmcpack developers -===================================================== -ERROR No input file is given. -ERROR usage: qmcapp input-file -Bye \end{lstlisting} - - -However, getting this message is important since it indicates the compilation -is completed and your run-{}time environments are properly set. Now, QMCPACK -is ready to run. - diff --git a/doxygen/attic/intro_advanced.tex b/doxygen/attic/intro_advanced.tex deleted file mode 100644 index 2457133b1a..0000000000 --- a/doxygen/attic/intro_advanced.tex +++ /dev/null @@ -1,64 +0,0 @@ -\section{Advanced topics}\label{start2.sec} - -\subsection{Managing external packages}\label{extlib.sec} - -\begin{table}[h] -\begin{center} -\begin{tabular*}{\textwidth}{llll}\hline -\bfseries Name&\bfseries Category&\bfseries Environment variables&\bfseries cmake file\\ -\hline -\hline -\cmake& utility & & \\ -\hline -\href{http://www.netlib.org}{blas/\-lapack}&Numerical library & {\tt MKL\_HOME} & FindLapack.cmake\\ -& &{\tt LAPACK}& \\ -& &{\tt ATLAS} & \\ -\hline -\href{http://www.cmake.org}{hdf5} & I/O & {\tt HDF5\_HOME} & FindHDF5.cmake\\ -& & {\tt HDF\_HOME} &\\ -\hline -\href{http://xmlsoft.org/}{libxml2}& I/O & {\tt LIBXML2\_HOME}& FindLibxml2.cmake\\ -\hline -\boost& C++ standard libraries & {\tt BOOST\_HOME}& FindBoost.cmake\\ -\hline -\end{tabular*} -\end{center} -\caption{Required packages. For each package, a cmake file is provided in {\tt CMake} directory. } -\label{req.packages} -\end{table} - -The cmake files distributed with QMCPACK are tailored for IA32/64 (linux and -Mac OS X) and Power (AIX) systems. Once the CXX and CC are set properly, no -extra action is required. The build system will try to use the -vendor-{}provided libraries, such as essl and mkl, for optimal performance. -One can easily correct the problems which occur during cmake step by using -ccmake or editing build/CMakeCache.txt file in the build directory. - -\subsection{Units} \label{units.sec} -The default units of QMCPACK are Bohr, Hartree and Q$_{\text{e}}$=-{}1 -(electron charge). For the current release, the capability of unit conversions -is \emph{NOT IMPLEMENTED}. - -\subsection{QMCPACK schema/DTD} \label{schema.sec} - -The design of the schema/DTD for QMCPACK reflects the design of the code. Some -aspects may be at odd with the XML standard and its common practices in other -areas. The guiding principle for the schema/DTD design is to make the xml -structure facilitate the design of the code for the developers for better -performance and memory use. Although the applications are mainly dealing with -atoms, molecules and solids, we choose rather general name conventions to -represent the physical systems and problems for future applications. - -%Documentations of the QMCPACK schema can be found -%\href{/qmc/schema/docs/qmcplusplus.schema.html}{here }. - -Current implementation of QMCPACK does not validate the input file against the -DTD or schema. However, the xml parser library -\href{http://xmlsoft.org}{libxml2} used by QMCPACK implements a number of -existing standards and the strict validation of the input xml files can be -enabled at any moment. The parser works sequentially similarly to SAX and -xpath/xref is utilized for few special cases. The application can only refer to -the objects created by preceding elements. Therefore, the order of elements is -important. This is always true with valid xml documents and validating -parsers. - diff --git a/doxygen/attic/intro_io.tex b/doxygen/attic/intro_io.tex deleted file mode 100644 index 04050aab2e..0000000000 --- a/doxygen/attic/intro_io.tex +++ /dev/null @@ -1,168 +0,0 @@ -\section{Main input file}\label{input.intro} - -A valid input file for QMCPACK should look like - -\begin{lstlisting}[language=xml,escapeinside={<:}{:>}, -emph={simulation},emphstyle=\bfseries\color{blue}] - - - <:\coref{1}{project.qr}:> - <:\coref{2}{random.qr}:> - <:\coref{3}{particleset.qr}:> - <:\coref{4}{wavefunction.qr}:> - <:\coref{5}{hamiltonian.qr}:> - <:\coref{6}{qmc.qr}:> - -\end{lstlisting} - -\textbf{The order of the xml elements in an input file is important, e.g., {\tt -} cannot come before other elements.} The alllowed multiplicity of each -xml element is given in [ ]s. - -\begin{description} -%[leftmargin=1cm,style=sameline] -\item[{\hyperref[project.qr]{\conum{1}}}] -sets the title and sequence number of a simulation. [0..1] -\item[{\hyperref[random.qr]{\conum{2}}}] -assigns the seed of the random number generator (using Singleton pattern). [0..1] -\item[{\hyperref[particleset.qr]{\conum{3}}}] -creates a set of Particles. [1..*] -\item[{\hyperref[wavefunction.qr]{\conum{4}}}] -creates a many-{}body wavefunction for a target particleset. [1..*] -\item[{\hyperref[hamiltonian.qr]{\conum{5}}}] -creates a many-{}body Hamiltonian for a target particleset. [1..*] -\item[{\hyperref[qmc.qr]{\conum{6}}}] -executes a QMC algorithm defined by the {\tt method} attribute. [1..*] -\end{description} - -When the document is not well formed, e.g., it has mismatched tags, the xml -parser will issue errors and stop execution of QMCPACK. A common tool like {\tt -xmllint} can be used to check if your input file is well formed. - -%This section covers the key input parameters to perform a QMC simulation. -%At the minimum, QMC simulation requires i) a set of \emph{particles}, e.g., -%electrons, whose configuration will be updated according to a QMC method, ii) a -%many-{}body wave function for the quantum particle set, and iii) many-{}body -%Hamiltonian to evaluate the local energy.i - -\subsection{General simulation parameters} - -QMCPACK and other related programs process the elements in this section to set -the simulation parameters, such as the root of the output files and random -number generators. - -%\subsubsection{project} \label{project.sec} -\begin{description} -\item[\textbf{project}{}]\label{project.sec} -In order to maintain multiple QMC runs for a system, -\hyperlink{project.element}{project} is used to specify the title of the -simulation and the sequence index. The \texttt{title} and \texttt{id} are used -for the root name of the output files. - -Each recording engines will add a postfix. The postfix typically tells you what -data the output contains and its format. For example, a simulation with the -project as -\begin{lstlisting}[language=XML,emph={project},emphstyle=\bfseries\color{blue}] - -\end{lstlisting} -will produce \nolinkurl{H2.STO.mos000.scalar.dat} and several file names. Any -file whose postfix is \nolinkurl{dat} can be plotted with any graphic package -that accepts multiple column data, e.g., gnuplot, xmgrace. See -\hyperlink{output.sec}{output} for the standard output of QMCPACK. Although it -is an optional element, specifying the \textbf{project} is strongly -recommended. - -%\item[\textbf{application}{}] -%This \emph{optional} element \hyperlink{application.element}{application} is -%intended to record the version of the code, related publications and other -%information that can be used for data mining. - -\item[\textbf{random}{}] -This \emph{optional} element \hyperlink{random.element}{random} sets the -properties of the global random number generator using Singleton pattern. The -default setting is - -\begin{lstlisting}[language=XML,emph={random},emphstyle=\bfseries\color{blue}] - -\end{lstlisting} - to assign independent random seeds based on the hardware clock of the - execution. The state of the random number generator is stored in a hdf5 for - checkpoint and is used for the subsequent run. Specifically, we use - \href{http://www.boost.org/boost/random/mersenne_twister.hpp}{ - mersenne-{}twister} random number generator. -\end{description} - -\subsection{Definition of a QMC system} - -%A QMC system is a collection of physical objects, such as Particle sets -%(\hyperref[particleset.sec]{particleset}), trial many-{}body wavefunctions -%(\hyperref[wavefunction.sec]{wavefunction}), and Hamiltonian operators -%(\hyperref[hamiltonian.sec]{hamiltonian}). - -Before performing any QMC simulation, we need to define and create the physical -objects. At the minimum, QMCPACK requires a Quantum Particle Set (denoted as -\emph{target particleset}), a trial wavefunction for the \emph{target -particleset}, and a Hamiltonian operator which defines a local energy operator -for the \emph{target particleset}. Since the most common application of -QMCPACK deals with the electronic structure of solids and molecules, we use -\emph{electrons} and \emph{target particleset} interchangeably to denote the -Quantum Particle Set for a QMCPACK run. - -\begin{description} -\item[\textbf{particleset}{}] -defines a set of Particles which are grouped together. For example, a -\hyperlink{particleset.element}{particleset} defines an \emph{N-{}}electron -system for the electronic structure calculations. - -\begin{lstlisting}[language=XML,emph={particleset},emphstyle=\bfseries\color{blue}] - - - -1 - - - -1 - - -\end{lstlisting} -A molecular system or crystalline system in a unit cell will comprise another -\texttt{particleset}. The attribute \texttt{name} is used to name each -\texttt{particleset}. - -\item[\textbf{wavefunction}{}]\label{wavefuncion.intro} -defines a trial wavefunction for a \emph{target particleset}. The \emph{target -particleset} should be defined before used by the wavefunction. - -\begin{lstlisting}[language=XML,emph={wavefunction},emphstyle=\bfseries\color{blue}] - - - 0.821683 - - -\end{lstlisting} - -\item[\textbf{hamiltonian}{}] -defines a total Hamiltonian for a \emph{target particleset}. 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Note that the wildcards are matched -# against the file with absolute path, so to exclude all test directories -# for example use the pattern */test/* - -EXCLUDE_PATTERNS = */Experimental/* \ - */SQD/* \ - */AtomicHF/* \ - */PseudGen/* \ - */Spline3D/* \ - */He* \ - */HFD* \ - */BMakeFunc* \ - */blitz/* - -# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names -# (namespaces, classes, functions, etc.) that should be excluded from the -# output. The symbol name can be a fully qualified name, a word, or if the -# wildcard * is used, a substring. Examples: ANamespace, AClass, -# AClass::ANamespace, ANamespace::*Test - -EXCLUDE_SYMBOLS = - -# The EXAMPLE_PATH tag can be used to specify one or more files or -# directories that contain example code fragments that are included (see -# the \include command). - -EXAMPLE_PATH = - -# If the value of the EXAMPLE_PATH tag contains directories, you can use the -# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp -# and *.h) to filter out the source-files in the directories. If left -# blank all files are included. - -EXAMPLE_PATTERNS = *.h \ - *.cc *.cpp *.hpp - -# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be -# searched for input files to be used with the \include or \dontinclude -# commands irrespective of the value of the RECURSIVE tag. -# Possible values are YES and NO. If left blank NO is used. - -EXAMPLE_RECURSIVE = YES - -# The IMAGE_PATH tag can be used to specify one or more files or -# directories that contain image that are included in the documentation (see -# the \image command). - -IMAGE_PATH = $(DOXYGEN_IMAGE_PATH) - -# The INPUT_FILTER tag can be used to specify a program that doxygen should -# invoke to filter for each input file. Doxygen will invoke the filter program -# by executing (via popen()) the command , where -# is the value of the INPUT_FILTER tag, and is the name of an -# input file. Doxygen will then use the output that the filter program writes -# to standard output. -# If FILTER_PATTERNS is specified, this tag will be -# ignored. - -INPUT_FILTER = - -# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern -# basis. -# Doxygen will compare the file name with each pattern and apply the -# filter if there is a match. -# The filters are a list of the form: -# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further -# info on how filters are used. If FILTER_PATTERNS is empty or if -# non of the patterns match the file name, INPUT_FILTER is applied. - -FILTER_PATTERNS = - -# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using -# INPUT_FILTER) will be used to filter the input files when producing source -# files to browse (i.e. when SOURCE_BROWSER is set to YES). - -FILTER_SOURCE_FILES = NO - -# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file -# pattern. A pattern will override the setting for FILTER_PATTERN (if any) -# and it is also possible to disable source filtering for a specific pattern -# using *.ext= (so without naming a filter). This option only has effect when -# FILTER_SOURCE_FILES is enabled. - -FILTER_SOURCE_PATTERNS = - -# If the USE_MD_FILE_AS_MAINPAGE tag refers to the name of a markdown file that -# is part of the input, its contents will be placed on the main page (index.html). -# This can be useful if you have a project on for instance GitHub and want reuse -# the introduction page also for the doxygen output. - -USE_MDFILE_AS_MAINPAGE = - -#--------------------------------------------------------------------------- -# configuration options related to source browsing -#--------------------------------------------------------------------------- - -# If the SOURCE_BROWSER tag is set to YES then a list of source files will -# be generated. Documented entities will be cross-referenced with these sources. -# Note: To get rid of all source code in the generated output, make sure also -# VERBATIM_HEADERS is set to NO. - -SOURCE_BROWSER = YES - -# Setting the INLINE_SOURCES tag to YES will include the body -# of functions and classes directly in the documentation. - -INLINE_SOURCES = YES - -# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct -# doxygen to hide any special comment blocks from generated source code -# fragments. Normal C, C++ and Fortran comments will always remain visible. - -STRIP_CODE_COMMENTS = NO - -# If the REFERENCED_BY_RELATION tag is set to YES -# then for each documented function all documented -# functions referencing it will be listed. - -REFERENCED_BY_RELATION = YES - -# If the REFERENCES_RELATION tag is set to YES -# then for each documented function all documented entities -# called/used by that function will be listed. - -REFERENCES_RELATION = YES - -# If the REFERENCES_LINK_SOURCE tag is set to YES (the default) -# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from -# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will -# link to the source code. -# Otherwise they will link to the documentation. - -REFERENCES_LINK_SOURCE = YES - -# If the USE_HTAGS tag is set to YES then the references to source code -# will point to the HTML generated by the htags(1) tool instead of doxygen -# built-in source browser. The htags tool is part of GNU's global source -# tagging system (see http://www.gnu.org/software/global/global.html). You -# will need version 4.8.6 or higher. - -USE_HTAGS = NO - -# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen -# will generate a verbatim copy of the header file for each class for -# which an include is specified. Set to NO to disable this. - -VERBATIM_HEADERS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the alphabetical class index -#--------------------------------------------------------------------------- - -# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index -# of all compounds will be generated. Enable this if the project -# contains a lot of classes, structs, unions or interfaces. - -ALPHABETICAL_INDEX = YES - -# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then -# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns -# in which this list will be split (can be a number in the range [1..20]) - -COLS_IN_ALPHA_INDEX = 1 - -# In case all classes in a project start with a common prefix, all -# classes will be put under the same header in the alphabetical index. -# The IGNORE_PREFIX tag can be used to specify one or more prefixes that -# should be ignored while generating the index headers. - -IGNORE_PREFIX = - -#--------------------------------------------------------------------------- -# configuration options related to the HTML output -#--------------------------------------------------------------------------- - -# If the GENERATE_HTML tag is set to YES (the default) Doxygen will -# generate HTML output. - -GENERATE_HTML = YES - -# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `html' will be used as the default path. - -HTML_OUTPUT = doxy - -# The HTML_FILE_EXTENSION tag can be used to specify the file extension for -# each generated HTML page (for example: .htm,.php,.asp). If it is left blank -# doxygen will generate files with .html extension. - -HTML_FILE_EXTENSION = .html - -# The HTML_HEADER tag can be used to specify a personal HTML header for -# each generated HTML page. If it is left blank doxygen will generate a -# standard header. Note that when using a custom header you are responsible -# for the proper inclusion of any scripts and style sheets that doxygen -# needs, which is dependent on the configuration options used. -# It is advised to generate a default header using "doxygen -w html -# header.html footer.html stylesheet.css YourConfigFile" and then modify -# that header. Note that the header is subject to change so you typically -# have to redo this when upgrading to a newer version of doxygen or when -# changing the value of configuration settings such as GENERATE_TREEVIEW! - -HTML_HEADER = myheader.html - -# The HTML_FOOTER tag can be used to specify a personal HTML footer for -# each generated HTML page. If it is left blank doxygen will generate a -# standard footer. - -HTML_FOOTER = myfooter.html - -# The HTML_STYLESHEET tag can be used to specify a user-defined cascading -# style sheet that is used by each HTML page. It can be used to -# fine-tune the look of the HTML output. If left blank doxygen will -# generate a default style sheet. Note that it is recommended to use -# HTML_EXTRA_STYLESHEET instead of this one, as it is more robust and this -# tag will in the future become obsolete. - -HTML_STYLESHEET = qmcpack.css - -# The HTML_EXTRA_STYLESHEET tag can be used to specify an additional -# user-defined cascading style sheet that is included after the standard -# style sheets created by doxygen. Using this option one can overrule -# certain style aspects. This is preferred over using HTML_STYLESHEET -# since it does not replace the standard style sheet and is therefor more -# robust against future updates. Doxygen will copy the style sheet file to -# the output directory. - -HTML_EXTRA_STYLESHEET = - -# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or -# other source files which should be copied to the HTML output directory. Note -# that these files will be copied to the base HTML output directory. Use the -# $relpath$ marker in the HTML_HEADER and/or HTML_FOOTER files to load these -# files. In the HTML_STYLESHEET file, use the file name only. Also note that -# the files will be copied as-is; there are no commands or markers available. - -HTML_EXTRA_FILES = - -# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. -# Doxygen will adjust the colors in the style sheet and background images -# according to this color. Hue is specified as an angle on a colorwheel, -# see http://en.wikipedia.org/wiki/Hue for more information. -# For instance the value 0 represents red, 60 is yellow, 120 is green, -# 180 is cyan, 240 is blue, 300 purple, and 360 is red again. -# The allowed range is 0 to 359. - -HTML_COLORSTYLE_HUE = 220 - -# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of -# the colors in the HTML output. For a value of 0 the output will use -# grayscales only. A value of 255 will produce the most vivid colors. - -HTML_COLORSTYLE_SAT = 100 - -# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to -# the luminance component of the colors in the HTML output. Values below -# 100 gradually make the output lighter, whereas values above 100 make -# the output darker. The value divided by 100 is the actual gamma applied, -# so 80 represents a gamma of 0.8, The value 220 represents a gamma of 2.2, -# and 100 does not change the gamma. - -HTML_COLORSTYLE_GAMMA = 80 - -# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML -# page will contain the date and time when the page was generated. Setting -# this to NO can help when comparing the output of multiple runs. - -HTML_TIMESTAMP = YES - -# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML -# documentation will contain sections that can be hidden and shown after the -# page has loaded. - -HTML_DYNAMIC_SECTIONS = YES - -# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of -# entries shown in the various tree structured indices initially; the user -# can expand and collapse entries dynamically later on. Doxygen will expand -# the tree to such a level that at most the specified number of entries are -# visible (unless a fully collapsed tree already exceeds this amount). -# So setting the number of entries 1 will produce a full collapsed tree by -# default. 0 is a special value representing an infinite number of entries -# and will result in a full expanded tree by default. - -HTML_INDEX_NUM_ENTRIES = 100 - -# If the GENERATE_DOCSET tag is set to YES, additional index files -# will be generated that can be used as input for Apple's Xcode 3 -# integrated development environment, introduced with OSX 10.5 (Leopard). -# To create a documentation set, doxygen will generate a Makefile in the -# HTML output directory. Running make will produce the docset in that -# directory and running "make install" will install the docset in -# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find -# it at startup. -# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html -# for more information. - -GENERATE_DOCSET = NO - -# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the -# feed. A documentation feed provides an umbrella under which multiple -# documentation sets from a single provider (such as a company or product suite) -# can be grouped. - -DOCSET_FEEDNAME = "Doxygen generated docs" - -# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that -# should uniquely identify the documentation set bundle. This should be a -# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen -# will append .docset to the name. - -DOCSET_BUNDLE_ID = org.doxygen.Project - -# When GENERATE_PUBLISHER_ID tag specifies a string that should uniquely -# identify the documentation publisher. This should be a reverse domain-name -# style string, e.g. com.mycompany.MyDocSet.documentation. - -DOCSET_PUBLISHER_ID = org.doxygen.Publisher - -# The GENERATE_PUBLISHER_NAME tag identifies the documentation publisher. - -DOCSET_PUBLISHER_NAME = Publisher - -# If the GENERATE_HTMLHELP tag is set to YES, additional index files -# will be generated that can be used as input for tools like the -# Microsoft HTML help workshop to generate a compiled HTML help file (.chm) -# of the generated HTML documentation. - -GENERATE_HTMLHELP = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can -# be used to specify the file name of the resulting .chm file. You -# can add a path in front of the file if the result should not be -# written to the html output directory. - -CHM_FILE = - -# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can -# be used to specify the location (absolute path including file name) of -# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run -# the HTML help compiler on the generated index.hhp. - -HHC_LOCATION = - -# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag -# controls if a separate .chi index file is generated (YES) or that -# it should be included in the master .chm file (NO). - -GENERATE_CHI = NO - -# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING -# is used to encode HtmlHelp index (hhk), content (hhc) and project file -# content. - -CHM_INDEX_ENCODING = - -# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag -# controls whether a binary table of contents is generated (YES) or a -# normal table of contents (NO) in the .chm file. - -BINARY_TOC = NO - -# The TOC_EXPAND flag can be set to YES to add extra items for group members -# to the contents of the HTML help documentation and to the tree view. - -TOC_EXPAND = YES - -# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and -# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated -# that can be used as input for Qt's qhelpgenerator to generate a -# Qt Compressed Help (.qch) of the generated HTML documentation. - -GENERATE_QHP = NO - -# If the QHG_LOCATION tag is specified, the QCH_FILE tag can -# be used to specify the file name of the resulting .qch file. -# The path specified is relative to the HTML output folder. - -QCH_FILE = - -# The QHP_NAMESPACE tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#namespace - -QHP_NAMESPACE = org.doxygen.Project - -# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating -# Qt Help Project output. For more information please see -# http://doc.trolltech.com/qthelpproject.html#virtual-folders - -QHP_VIRTUAL_FOLDER = doc - -# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to -# add. For more information please see -# http://doc.trolltech.com/qthelpproject.html#custom-filters - -QHP_CUST_FILTER_NAME = - -# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the -# custom filter to add. For more information please see -# -# Qt Help Project / Custom Filters. - -QHP_CUST_FILTER_ATTRS = - -# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this -# project's -# filter section matches. -# -# Qt Help Project / Filter Attributes. - -QHP_SECT_FILTER_ATTRS = - -# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can -# be used to specify the location of Qt's qhelpgenerator. -# If non-empty doxygen will try to run qhelpgenerator on the generated -# .qhp file. - -QHG_LOCATION = - -# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files -# will be generated, which together with the HTML files, form an Eclipse help -# plugin. To install this plugin and make it available under the help contents -# menu in Eclipse, the contents of the directory containing the HTML and XML -# files needs to be copied into the plugins directory of eclipse. The name of -# the directory within the plugins directory should be the same as -# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before -# the help appears. - -GENERATE_ECLIPSEHELP = NO - -# A unique identifier for the eclipse help plugin. When installing the plugin -# the directory name containing the HTML and XML files should also have -# this name. - -ECLIPSE_DOC_ID = org.doxygen.Project - -# The DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) -# at top of each HTML page. The value NO (the default) enables the index and -# the value YES disables it. Since the tabs have the same information as the -# navigation tree you can set this option to NO if you already set -# GENERATE_TREEVIEW to YES. - -DISABLE_INDEX = NO - -# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index -# structure should be generated to display hierarchical information. -# If the tag value is set to YES, a side panel will be generated -# containing a tree-like index structure (just like the one that -# is generated for HTML Help). For this to work a browser that supports -# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). -# Windows users are probably better off using the HTML help feature. -# Since the tree basically has the same information as the tab index you -# could consider to set DISABLE_INDEX to NO when enabling this option. - -GENERATE_TREEVIEW = YES - -# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values -# (range [0,1..20]) that doxygen will group on one line in the generated HTML -# documentation. Note that a value of 0 will completely suppress the enum -# values from appearing in the overview section. - -ENUM_VALUES_PER_LINE = 4 - -# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be -# used to set the initial width (in pixels) of the frame in which the tree -# is shown. - -TREEVIEW_WIDTH = 250 - -# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open -# links to external symbols imported via tag files in a separate window. - -EXT_LINKS_IN_WINDOW = NO - -# Use this tag to change the font size of Latex formulas included -# as images in the HTML documentation. The default is 10. Note that -# when you change the font size after a successful doxygen run you need -# to manually remove any form_*.png images from the HTML output directory -# to force them to be regenerated. - -FORMULA_FONTSIZE = 10 - -# Use the FORMULA_TRANPARENT tag to determine whether or not the images -# generated for formulas are transparent PNGs. Transparent PNGs are -# not supported properly for IE 6.0, but are supported on all modern browsers. -# Note that when changing this option you need to delete any form_*.png files -# in the HTML output before the changes have effect. - -FORMULA_TRANSPARENT = YES - -# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax -# (see http://www.mathjax.org) which uses client side Javascript for the -# rendering instead of using prerendered bitmaps. Use this if you do not -# have LaTeX installed or if you want to formulas look prettier in the HTML -# output. When enabled you may also need to install MathJax separately and -# configure the path to it using the MATHJAX_RELPATH option. - -USE_MATHJAX = NO - -# When MathJax is enabled you can set the default output format to be used for -# thA MathJax output. Supported types are HTML-CSS, NativeMML (i.e. MathML) and -# SVG. The default value is HTML-CSS, which is slower, but has the best -# compatibility. - -MATHJAX_FORMAT = HTML-CSS - -# When MathJax is enabled you need to specify the location relative to the -# HTML output directory using the MATHJAX_RELPATH option. The destination -# directory should contain the MathJax.js script. For instance, if the mathjax -# directory is located at the same level as the HTML output directory, then -# MATHJAX_RELPATH should be ../mathjax. The default value points to -# the MathJax Content Delivery Network so you can quickly see the result without -# installing MathJax. -# However, it is strongly recommended to install a local -# copy of MathJax from http://www.mathjax.org before deployment. - -MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest - -# The MATHJAX_EXTENSIONS tag can be used to specify one or MathJax extension -# names that should be enabled during MathJax rendering. - -MATHJAX_EXTENSIONS = - -# When the SEARCHENGINE tag is enabled doxygen will generate a search box -# for the HTML output. The underlying search engine uses javascript -# and DHTML and should work on any modern browser. Note that when using -# HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets -# (GENERATE_DOCSET) there is already a search function so this one should -# typically be disabled. For large projects the javascript based search engine -# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. - -SEARCHENGINE = YES - -# When the SERVER_BASED_SEARCH tag is enabled the search engine will be -# implemented using a web server instead of a web client using Javascript. -# There are two flavours of web server based search depending on the -# EXTERNAL_SEARCH setting. When disabled, doxygen will generate a PHP script for -# searching and an index file used by the script. When EXTERNAL_SEARCH is -# enabled the indexing and searching needs to be provided by external tools. -# See the manual for details. - -SERVER_BASED_SEARCH = NO - -# When EXTERNAL_SEARCH is enabled doxygen will no longer generate the PHP -# script for searching. Instead the search results are written to an XML file -# which needs to be processed by an external indexer. Doxygen will invoke an -# external search engine pointed to by the SEARCHENGINE_URL option to obtain -# the search results. Doxygen ships with an example indexer (doxyindexer) and -# search engine (doxysearch.cgi) which are based on the open source search engine -# library Xapian. See the manual for configuration details. - -EXTERNAL_SEARCH = NO - -# The SEARCHENGINE_URL should point to a search engine hosted by a web server -# which will returned the search results when EXTERNAL_SEARCH is enabled. -# Doxygen ships with an example search engine (doxysearch) which is based on -# the open source search engine library Xapian. See the manual for configuration -# details. - -SEARCHENGINE_URL = - -# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed -# search data is written to a file for indexing by an external tool. With the -# SEARCHDATA_FILE tag the name of this file can be specified. - -SEARCHDATA_FILE = searchdata.xml - -# When SERVER_BASED_SEARCH AND EXTERNAL_SEARCH are both enabled the -# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is -# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple -# projects and redirect the results back to the right project. - -EXTERNAL_SEARCH_ID = - -# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen -# projects other than the one defined by this configuration file, but that are -# all added to the same external search index. Each project needs to have a -# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id -# of to a relative location where the documentation can be found. -# The format is: EXTRA_SEARCH_MAPPINGS = id1=loc1 id2=loc2 ... - -EXTRA_SEARCH_MAPPINGS = - -#--------------------------------------------------------------------------- -# configuration options related to the LaTeX output -#--------------------------------------------------------------------------- - -# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will -# generate Latex output. - -GENERATE_LATEX = NO - -# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `latex' will be used as the default path. - -LATEX_OUTPUT = latex - -# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be -# invoked. If left blank `latex' will be used as the default command name. -# Note that when enabling USE_PDFLATEX this option is only used for -# generating bitmaps for formulas in the HTML output, but not in the -# Makefile that is written to the output directory. - -LATEX_CMD_NAME = latex - -# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to -# generate index for LaTeX. If left blank `makeindex' will be used as the -# default command name. - -MAKEINDEX_CMD_NAME = makeindex - -# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact -# LaTeX documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_LATEX = NO - -# The PAPER_TYPE tag can be used to set the paper type that is used -# by the printer. Possible values are: a4, letter, legal and -# executive. If left blank a4wide will be used. - -PAPER_TYPE = letter - -# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX -# packages that should be included in the LaTeX output. - -EXTRA_PACKAGES = - -# The LATEX_HEADER tag can be used to specify a personal LaTeX header for -# the generated latex document. The header should contain everything until -# the first chapter. If it is left blank doxygen will generate a -# standard header. Notice: only use this tag if you know what you are doing! - -LATEX_HEADER = - -# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for -# the generated latex document. The footer should contain everything after -# the last chapter. If it is left blank doxygen will generate a -# standard footer. Notice: only use this tag if you know what you are doing! - -LATEX_FOOTER = - -# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated -# is prepared for conversion to pdf (using ps2pdf). The pdf file will -# contain links (just like the HTML output) instead of page references -# This makes the output suitable for online browsing using a pdf viewer. - -PDF_HYPERLINKS = NO - -# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of -# plain latex in the generated Makefile. Set this option to YES to get a -# higher quality PDF documentation. - -USE_PDFLATEX = NO - -# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. -# command to the generated LaTeX files. This will instruct LaTeX to keep -# running if errors occur, instead of asking the user for help. -# This option is also used when generating formulas in HTML. - -LATEX_BATCHMODE = NO - -# If LATEX_HIDE_INDICES is set to YES then doxygen will not -# include the index chapters (such as File Index, Compound Index, etc.) -# in the output. - -LATEX_HIDE_INDICES = NO - -# If LATEX_SOURCE_CODE is set to YES then doxygen will include -# source code with syntax highlighting in the LaTeX output. -# Note that which sources are shown also depends on other settings -# such as SOURCE_BROWSER. - -LATEX_SOURCE_CODE = YES - -# The LATEX_BIB_STYLE tag can be used to specify the style to use for the -# bibliography, e.g. plainnat, or ieeetr. The default style is "plain". See -# http://en.wikipedia.org/wiki/BibTeX for more info. - -LATEX_BIB_STYLE = plain - -#--------------------------------------------------------------------------- -# configuration options related to the RTF output -#--------------------------------------------------------------------------- - -# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output -# The RTF output is optimized for Word 97 and may not look very pretty with -# other RTF readers or editors. - -GENERATE_RTF = NO - -# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `rtf' will be used as the default path. - -RTF_OUTPUT = rtf - -# If the COMPACT_RTF tag is set to YES Doxygen generates more compact -# RTF documents. This may be useful for small projects and may help to -# save some trees in general. - -COMPACT_RTF = NO - -# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated -# will contain hyperlink fields. The RTF file will -# contain links (just like the HTML output) instead of page references. -# This makes the output suitable for online browsing using WORD or other -# programs which support those fields. -# Note: wordpad (write) and others do not support links. - -RTF_HYPERLINKS = NO - -# Load style sheet definitions from file. Syntax is similar to doxygen's -# config file, i.e. a series of assignments. You only have to provide -# replacements, missing definitions are set to their default value. - -RTF_STYLESHEET_FILE = - -# Set optional variables used in the generation of an rtf document. -# Syntax is similar to doxygen's config file. - -RTF_EXTENSIONS_FILE = - -#--------------------------------------------------------------------------- -# configuration options related to the man page output -#--------------------------------------------------------------------------- - -# If the GENERATE_MAN tag is set to YES (the default) Doxygen will -# generate man pages - -GENERATE_MAN = NO - -# The MAN_OUTPUT tag is used to specify where the man pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `man' will be used as the default path. - -MAN_OUTPUT = man - -# The MAN_EXTENSION tag determines the extension that is added to -# the generated man pages (default is the subroutine's section .3) - -MAN_EXTENSION = .3 - -# If the MAN_LINKS tag is set to YES and Doxygen generates man output, -# then it will generate one additional man file for each entity -# documented in the real man page(s). These additional files -# only source the real man page, but without them the man command -# would be unable to find the correct page. The default is NO. - -MAN_LINKS = NO - -#--------------------------------------------------------------------------- -# configuration options related to the XML output -#--------------------------------------------------------------------------- - -# If the GENERATE_XML tag is set to YES Doxygen will -# generate an XML file that captures the structure of -# the code including all documentation. - -GENERATE_XML = NO - -# The XML_OUTPUT tag is used to specify where the XML pages will be put. -# If a relative path is entered the value of OUTPUT_DIRECTORY will be -# put in front of it. If left blank `xml' will be used as the default path. - -XML_OUTPUT = xml - -# The XML_SCHEMA tag can be used to specify an XML schema, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -XML_SCHEMA = - -# The XML_DTD tag can be used to specify an XML DTD, -# which can be used by a validating XML parser to check the -# syntax of the XML files. - -XML_DTD = - -# If the XML_PROGRAMLISTING tag is set to YES Doxygen will -# dump the program listings (including syntax highlighting -# and cross-referencing information) to the XML output. Note that -# enabling this will significantly increase the size of the XML output. - -XML_PROGRAMLISTING = YES - -#--------------------------------------------------------------------------- -# configuration options for the AutoGen Definitions output -#--------------------------------------------------------------------------- - -# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will -# generate an AutoGen Definitions (see autogen.sf.net) file -# that captures the structure of the code including all -# documentation. Note that this feature is still experimental -# and incomplete at the moment. - -GENERATE_AUTOGEN_DEF = NO - -#--------------------------------------------------------------------------- -# configuration options related to the Perl module output -#--------------------------------------------------------------------------- - -# If the GENERATE_PERLMOD tag is set to YES Doxygen will -# generate a Perl module file that captures the structure of -# the code including all documentation. Note that this -# feature is still experimental and incomplete at the -# moment. - -GENERATE_PERLMOD = NO - -# If the PERLMOD_LATEX tag is set to YES Doxygen will generate -# the necessary Makefile rules, Perl scripts and LaTeX code to be able -# to generate PDF and DVI output from the Perl module output. - -PERLMOD_LATEX = NO - -# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be -# nicely formatted so it can be parsed by a human reader. -# This is useful -# if you want to understand what is going on. -# On the other hand, if this -# tag is set to NO the size of the Perl module output will be much smaller -# and Perl will parse it just the same. - -PERLMOD_PRETTY = YES - -# The names of the make variables in the generated doxyrules.make file -# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. -# This is useful so different doxyrules.make files included by the same -# Makefile don't overwrite each other's variables. - -PERLMOD_MAKEVAR_PREFIX = - -#--------------------------------------------------------------------------- -# Configuration options related to the preprocessor -#--------------------------------------------------------------------------- - -# If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will -# evaluate all C-preprocessor directives found in the sources and include -# files. - -ENABLE_PREPROCESSING = YES - -# If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro -# names in the source code. If set to NO (the default) only conditional -# compilation will be performed. Macro expansion can be done in a controlled -# way by setting EXPAND_ONLY_PREDEF to YES. - -MACRO_EXPANSION = YES - -# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES -# then the macro expansion is limited to the macros specified with the -# PREDEFINED and EXPAND_AS_DEFINED tags. - -EXPAND_ONLY_PREDEF = YES - -# If the SEARCH_INCLUDES tag is set to YES (the default) the includes files -# pointed to by INCLUDE_PATH will be searched when a #include is found. - -SEARCH_INCLUDES = NO - -# The INCLUDE_PATH tag can be used to specify one or more directories that -# contain include files that are not input files but should be processed by -# the preprocessor. - -INCLUDE_PATH = - -# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard -# patterns (like *.h and *.hpp) to filter out the header-files in the -# directories. If left blank, the patterns specified with FILE_PATTERNS will -# be used. - -INCLUDE_FILE_PATTERNS = - -# The PREDEFINED tag can be used to specify one or more macro names that -# are defined before the preprocessor is started (similar to the -D option of -# gcc). The argument of the tag is a list of macros of the form: name -# or name=definition (no spaces). If the definition and the = are -# omitted =1 is assumed. To prevent a macro definition from being -# undefined via #undef or recursively expanded use the := operator -# instead of the = operator. - -PREDEFINED = DOXYGEN_SHOULD_SKIP_THIS - -# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then -# this tag can be used to specify a list of macro names that should be expanded. -# The macro definition that is found in the sources will be used. -# Use the PREDEFINED tag if you want to use a different macro definition that -# overrules the definition found in the source code. - -EXPAND_AS_DEFINED = - -# If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then -# doxygen's preprocessor will remove all references to function-like macros -# that are alone on a line, have an all uppercase name, and do not end with a -# semicolon, because these will confuse the parser if not removed. - -SKIP_FUNCTION_MACROS = YES - -#--------------------------------------------------------------------------- -# Configuration::additions related to external references -#--------------------------------------------------------------------------- - -# The TAGFILES option can be used to specify one or more tagfiles. For each -# tag file the location of the external documentation should be added. The -# format of a tag file without this location is as follows: -# -# TAGFILES = file1 file2 ... -# Adding location for the tag files is done as follows: -# -# TAGFILES = file1=loc1 "file2 = loc2" ... -# where "loc1" and "loc2" can be relative or absolute paths -# or URLs. Note that each tag file must have a unique name (where the name does -# NOT include the path). If a tag file is not located in the directory in which -# doxygen is run, you must also specify the path to the tagfile here. - -TAGFILES = - -# When a file name is specified after GENERATE_TAGFILE, doxygen will create -# a tag file that is based on the input files it reads. - -GENERATE_TAGFILE = qmcpack_all.tag - -# If the ALLEXTERNALS tag is set to YES all external classes will be listed -# in the class index. If set to NO only the inherited external classes -# will be listed. - -ALLEXTERNALS = NO - -# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed -# in the modules index. If set to NO, only the current project's groups will -# be listed. - -EXTERNAL_GROUPS = YES - -# The PERL_PATH should be the absolute path and name of the perl script -# interpreter (i.e. the result of `which perl'). - -PERL_PATH = /usr/bin/perl - -#--------------------------------------------------------------------------- -# Configuration options related to the dot tool -#--------------------------------------------------------------------------- - -# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will -# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base -# or super classes. Setting the tag to NO turns the diagrams off. Note that -# this option also works with HAVE_DOT disabled, but it is recommended to -# install and use dot, since it yields more powerful graphs. - -CLASS_DIAGRAMS = YES - -# You can define message sequence charts within doxygen comments using the \msc -# command. Doxygen will then run the mscgen tool (see -# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the -# documentation. The MSCGEN_PATH tag allows you to specify the directory where -# the mscgen tool resides. If left empty the tool is assumed to be found in the -# default search path. - -MSCGEN_PATH = - -# If set to YES, the inheritance and collaboration graphs will hide -# inheritance and usage relations if the target is undocumented -# or is not a class. - -HIDE_UNDOC_RELATIONS = YES - -# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is -# available from the path. This tool is part of Graphviz, a graph visualization -# toolkit from AT&T and Lucent Bell Labs. The other options in this section -# have no effect if this option is set to NO (the default) - -HAVE_DOT = YES - -# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is -# allowed to run in parallel. When set to 0 (the default) doxygen will -# base this on the number of processors available in the system. You can set it -# explicitly to a value larger than 0 to get control over the balance -# between CPU load and processing speed. - -DOT_NUM_THREADS = 8 - -# By default doxygen will use the Helvetica font for all dot files that -# doxygen generates. When you want a differently looking font you can specify -# the font name using DOT_FONTNAME. You need to make sure dot is able to find -# the font, which can be done by putting it in a standard location or by setting -# the DOTFONTPATH environment variable or by setting DOT_FONTPATH to the -# directory containing the font. - -DOT_FONTNAME = Helvetica - -# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs. -# The default size is 10pt. - -DOT_FONTSIZE = 10 - -# By default doxygen will tell dot to use the Helvetica font. -# If you specify a different font using DOT_FONTNAME you can use DOT_FONTPATH to -# set the path where dot can find it. - -DOT_FONTPATH = - -# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect inheritance relations. Setting this tag to YES will force the -# CLASS_DIAGRAMS tag to NO. - -CLASS_GRAPH = YES - -# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for each documented class showing the direct and -# indirect implementation dependencies (inheritance, containment, and -# class references variables) of the class with other documented classes. - -COLLABORATION_GRAPH = YES - -# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen -# will generate a graph for groups, showing the direct groups dependencies - -GROUP_GRAPHS = YES - -# If the UML_LOOK tag is set to YES doxygen will generate inheritance and -# collaboration diagrams in a style similar to the OMG's Unified Modeling -# Language. - -UML_LOOK = YES - -# If the UML_LOOK tag is enabled, the fields and methods are shown inside -# the class node. If there are many fields or methods and many nodes the -# graph may become too big to be useful. The UML_LIMIT_NUM_FIELDS -# threshold limits the number of items for each type to make the size more -# manageable. Set this to 0 for no limit. Note that the threshold may be -# exceeded by 50% before the limit is enforced. - -UML_LIMIT_NUM_FIELDS = 10 - -# If set to YES, the inheritance and collaboration graphs will show the -# relations between templates and their instances. - -TEMPLATE_RELATIONS = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT -# tags are set to YES then doxygen will generate a graph for each documented -# file showing the direct and indirect include dependencies of the file with -# other documented files. - -INCLUDE_GRAPH = YES - -# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and -# HAVE_DOT tags are set to YES then doxygen will generate a graph for each -# documented header file showing the documented files that directly or -# indirectly include this file. - -INCLUDED_BY_GRAPH = YES - -# If the CALL_GRAPH and HAVE_DOT options are set to YES then -# doxygen will generate a call dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable call graphs -# for selected functions only using the \callgraph command. - -CALL_GRAPH = NO - -# If the CALLER_GRAPH and HAVE_DOT tags are set to YES then -# doxygen will generate a caller dependency graph for every global function -# or class method. Note that enabling this option will significantly increase -# the time of a run. So in most cases it will be better to enable caller -# graphs for selected functions only using the \callergraph command. - -CALLER_GRAPH = NO - -# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen -# will generate a graphical hierarchy of all classes instead of a textual one. - -GRAPHICAL_HIERARCHY = YES - -# If the DIRECTORY_GRAPH and HAVE_DOT tags are set to YES -# then doxygen will show the dependencies a directory has on other directories -# in a graphical way. The dependency relations are determined by the #include -# relations between the files in the directories. - -DIRECTORY_GRAPH = YES - -# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images -# generated by dot. Possible values are svg, png, jpg, or gif. -# If left blank png will be used. If you choose svg you need to set -# HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible in IE 9+ (other browsers do not have this requirement). - -DOT_IMAGE_FORMAT = svg - -# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to -# enable generation of interactive SVG images that allow zooming and panning. -# Note that this requires a modern browser other than Internet Explorer. -# Tested and working are Firefox, Chrome, Safari, and Opera. For IE 9+ you -# need to set HTML_FILE_EXTENSION to xhtml in order to make the SVG files -# visible. Older versions of IE do not have SVG support. - -INTERACTIVE_SVG = YES - -# The tag DOT_PATH can be used to specify the path where the dot tool can be -# found. If left blank, it is assumed the dot tool can be found in the path. - -DOT_PATH = - -# The DOTFILE_DIRS tag can be used to specify one or more directories that -# contain dot files that are included in the documentation (see the -# \dotfile command). - -DOTFILE_DIRS = - -# The MSCFILE_DIRS tag can be used to specify one or more directories that -# contain msc files that are included in the documentation (see the -# \mscfile command). - -MSCFILE_DIRS = - -# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of -# nodes that will be shown in the graph. If the number of nodes in a graph -# becomes larger than this value, doxygen will truncate the graph, which is -# visualized by representing a node as a red box. Note that doxygen if the -# number of direct children of the root node in a graph is already larger than -# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note -# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH. - -DOT_GRAPH_MAX_NODES = 50 - -# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the -# graphs generated by dot. A depth value of 3 means that only nodes reachable -# from the root by following a path via at most 3 edges will be shown. Nodes -# that lay further from the root node will be omitted. Note that setting this -# option to 1 or 2 may greatly reduce the computation time needed for large -# code bases. Also note that the size of a graph can be further restricted by -# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction. - -MAX_DOT_GRAPH_DEPTH = 3 - -# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent -# background. This is disabled by default, because dot on Windows does not -# seem to support this out of the box. Warning: Depending on the platform used, -# enabling this option may lead to badly anti-aliased labels on the edges of -# a graph (i.e. they become hard to read). - -DOT_TRANSPARENT = NO - -# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output -# files in one run (i.e. multiple -o and -T options on the command line). This -# makes dot run faster, but since only newer versions of dot (>1.8.10) -# support this, this feature is disabled by default. - -DOT_MULTI_TARGETS = YES - -# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will -# generate a legend page explaining the meaning of the various boxes and -# arrows in the dot generated graphs. - -GENERATE_LEGEND = YES - -# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will -# remove the intermediate dot files that are used to generate -# the various graphs. - -DOT_CLEANUP = YES diff --git a/doxygen/attic/qmcpack.css b/doxygen/attic/qmcpack.css deleted file mode 100644 index c3e9f0ce5f..0000000000 --- a/doxygen/attic/qmcpack.css +++ /dev/null @@ -1,1194 +0,0 @@ -/* The standard CSS for doxygen 1.8.3.1 */ - -body, table, div, p, dl { - font: 400 14px/19px Roboto,sans-serif; -} - -h1 { - font-size: 125%; -} -h2 { - font-size: 120%; -} - - - -/* @group Heading Levels */ - -h1.groupheader { - font-size: 125%; -} - -.title { - font-size: 125%; - font-weight: bold; - margin: 10px 2px; -} - -h2.groupheader { - border-bottom: 1px solid #879ECB; - color: #354C7B; - font-size: 120%; - font-weight: normal; - margin-top: 1.75em; - padding-top: 8px; - padding-bottom: 4px; - width: 100%; -} - -h3.groupheader { - font-size: 100%; -} - -h1, h2, h3, h4, h5, h6 { - -webkit-transition: text-shadow 0.5s linear; - -moz-transition: text-shadow 0.5s linear; - -ms-transition: text-shadow 0.5s linear; - -o-transition: text-shadow 0.5s linear; - transition: text-shadow 0.5s linear; - margin-right: 15px; -} - -h1.glow, h2.glow, h3.glow, h4.glow, h5.glow, h6.glow { - text-shadow: 0 0 15px cyan; -} - -dt { - font-weight: bold; -} - -div.multicol { - -moz-column-gap: 1em; - -webkit-column-gap: 1em; - -moz-column-count: 3; - -webkit-column-count: 3; -} - -p.startli, p.startdd, p.starttd { - margin-top: 2px; -} - -p.endli { - margin-bottom: 0px; -} - -p.enddd { - margin-bottom: 4px; -} - -p.endtd { - margin-bottom: 2px; -} - -/* @end */ - -caption { - font-weight: bold; -} - -span.legend { - font-size: 70%; - text-align: center; -} - -h3.version { - font-size: 90%; - text-align: center; -} - -div.qindex, div.navtab{ - background-color: #EBEFF6; - border: 1px solid #A3B4D7; - text-align: center; -} - -div.qindex, div.navpath { - width: 100%; - line-height: 140%; -} - -div.navtab { - margin-right: 15px; -} - -/* @group Link Styling #3D578C; */ - -a { - color: #3D578C; - font-weight: normal; - text-decoration: none; -} - -/* color: #4665A2; */ -.contents a:visited { - color: #a25546; -} - -a:hover { - text-decoration: underline; -} - -a.qindex { - font-weight: bold; -} - -a.qindexHL { - font-weight: bold; - background-color: #9CAFD4; - color: #ffffff; - border: 1px double #869DCA; -} - -.contents a.qindexHL:visited { - color: #ffffff; -} - -a.el { - font-weight: bold; -} - -a.elRef { -} - -a.code, a.code:visited { - color: #4665A2; -} - -a.codeRef, a.codeRef:visited { - color: #4665A2; -} - -/* @end */ - -dl.el { - margin-left: -1cm; -} - -pre.fragment { - border: 1px solid #C4CFE5; - background-color: #FBFCFD; - padding: 4px 6px; - margin: 4px 8px 4px 2px; - overflow: auto; - word-wrap: break-word; - font-size: 9pt; - line-height: 125%; - font-family: monospace, fixed; - font-size: 105%; -} - -div.fragment { - padding: 4px; - margin: 4px; - background-color: #FBFCFD; - border: 1px solid #C4CFE5; -} - -div.line { - font-family: monospace, fixed; - font-size: 13px; - min-height: 13px; - line-height: 1.0; - text-wrap: unrestricted; - white-space: -moz-pre-wrap; /* Moz */ - white-space: -pre-wrap; /* Opera 4-6 */ - white-space: -o-pre-wrap; /* Opera 7 */ - white-space: pre-wrap; /* CSS3 */ - word-wrap: break-word; /* IE 5.5+ */ - text-indent: -53px; - padding-left: 53px; - padding-bottom: 0px; - margin: 0px; - -webkit-transition-property: background-color, box-shadow; - -webkit-transition-duration: 0.5s; - -moz-transition-property: background-color, box-shadow; - -moz-transition-duration: 0.5s; - -ms-transition-property: background-color, box-shadow; - -ms-transition-duration: 0.5s; - -o-transition-property: background-color, box-shadow; - -o-transition-duration: 0.5s; - transition-property: background-color, box-shadow; - transition-duration: 0.5s; -} - -div.line.glow { - background-color: cyan; - box-shadow: 0 0 10px cyan; -} - - -span.lineno { - padding-right: 4px; - text-align: right; - border-right: 2px solid #0F0; - background-color: #E8E8E8; - white-space: pre; -} -span.lineno a { - background-color: #D8D8D8; -} - -span.lineno a:hover { - background-color: #C8C8C8; -} - -div.ah { - background-color: black; - font-weight: bold; - color: #ffffff; - margin-bottom: 3px; - margin-top: 3px; - padding: 0.2em; - border: solid thin #333; - border-radius: 0.5em; - -webkit-border-radius: .5em; - -moz-border-radius: .5em; - box-shadow: 2px 2px 3px #999; - -webkit-box-shadow: 2px 2px 3px #999; - -moz-box-shadow: rgba(0, 0, 0, 0.15) 2px 2px 2px; - background-image: -webkit-gradient(linear, left top, left bottom, from(#eee), to(#000),color-stop(0.3, #444)); - background-image: -moz-linear-gradient(center top, #eee 0%, #444 40%, #000); -} - -div.groupHeader { - margin-left: 16px; - margin-top: 12px; - font-weight: bold; -} - -div.groupText { - margin-left: 16px; - font-style: italic; -} - -body { - background-color: white; - color: black; - margin: 0; -} - -div.contents { - margin-top: 10px; - margin-left: 12px; - margin-right: 8px; -} - -td.indexkey { - background-color: #EBEFF6; - font-weight: bold; - border: 1px solid #C4CFE5; - margin: 2px 0px 2px 0; - padding: 2px 10px; - white-space: nowrap; - vertical-align: top; -} - -td.indexvalue { - background-color: #EBEFF6; - border: 1px solid #C4CFE5; - padding: 2px 10px; - margin: 2px 0px; -} - -tr.memlist { - background-color: #EEF1F7; -} - -p.formulaDsp { - text-align: center; -} - -img.formulaDsp { - -} - -img.formulaInl { - vertical-align: middle; -} - -div.center { - text-align: center; - margin-top: 0px; - margin-bottom: 0px; - padding: 0px; -} - -div.center img { - border: 0px; -} - -address.footer { - text-align: right; - padding-right: 12px; -} - -img.footer { - border: 0px; 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- - - - - - - - - - - diff --git a/examples/attic/input.template.xml b/examples/attic/input.template.xml deleted file mode 100644 index 953d82e569..0000000000 --- a/examples/attic/input.template.xml +++ /dev/null @@ -1,63 +0,0 @@ - - - - legacy - - - - - - - - - 5 - 10 - 10 - 2.00 - 24000 - 0.5 - 1e9 - yes - 0.95 - 0.0 - 0.05 - rescale - mixed - 0.05 - -6 - 1.1 - 1.0e-8 - 5.0e-1 - 0.5 - 10 - 1 - 3 - 1 - - - - - yes - 100 - 10 - 8000 - 10 - 2.0 - - - - yes - 2 - 25 - 25 - 5.e-2 - - - - yes - 100 - 1000 - 10 - 0.02 - - diff --git a/examples/attic/molecules/li2-sto/li2.xml b/examples/attic/molecules/li2-sto/li2.xml deleted file mode 100644 index 47721f8ee3..0000000000 --- a/examples/attic/molecules/li2-sto/li2.xml +++ /dev/null @@ -1,92 +0,0 @@ - - - - - QMC of Li2 molecule using Slater-type Orbitals by Clementi-Rottie, see - JCP 99, 2865 (1993). 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- - - - 4.650993958258145 0.000000000000000 0.000000000000000 - -2.325496979129072 4.027878920699780 0.000000000000000 - 0.000000000000000 0.000000000000000 12.676093926783608 - - p p p - 15 - - - - 4.00000000000000 - - C C C C - - 0.000000000000000 0.000000000000000 0.000000000000000 - -0.000000000002325 2.685252613801196 0.000000000000000 - 0.000000000000000 0.000000000000000 6.338046963391803 - 2.325496979131398 1.342626306898584 6.338046963391803 - - - - - -1 - - - -1 - - - diff --git a/examples/attic/sc12_qmc/README b/examples/attic/sc12_qmc/README deleted file mode 100644 index e0091d4ab9..0000000000 --- a/examples/attic/sc12_qmc/README +++ /dev/null @@ -1,11 +0,0 @@ -Each directory contains the input files and README. - -Setting up the benchmarks: getfiles.sh - 1. Obtain data and input files - 2. Copy or create symbolic links to the downloaded files in each example directory. - -Before running - 1. Prepare a batch or run script to modify qmc.xml file according to the instructions in README - -After running - 1. Compare results in ref.analysis.out diff --git a/examples/attic/sc12_qmc/getfiles.sh b/examples/attic/sc12_qmc/getfiles.sh deleted file mode 100644 index eff5912f2d..0000000000 --- a/examples/attic/sc12_qmc/getfiles.sh +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/env bash - -# shared input files for gr3x3x1 and gr4x4x1 -wget http://users.nccs.gov/~jnkim/qmcpack-coral/graphite-benchmark.tgz -tar zxvf graphite-benchmark.tgz - -# get hdf5 file for water -cd water -wget http://users.nccs.gov/~jnkim/data/h2o.pwscf.h5 -cd - - -cd gr3x3x1 -ln -s ../graphite-benchmark/lda.pwscf.h5 . -cd - - -cd gr4x4x1 -ln -s ../graphite-benchmark/lda.pwscf.h5 . -cd - - diff --git a/examples/attic/sc12_qmc/gr3x3x1/C.BFD.xml b/examples/attic/sc12_qmc/gr3x3x1/C.BFD.xml deleted file mode 100644 index 974ef08d14..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/C.BFD.xml +++ /dev/null @@ -1,13380 +0,0 @@ - - -
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-Definitions -* NP = # of MPI tasks -* OMP_NUM_THREADS = # of OpenMP threads per MPI task - -How to run -* Modify these variables in qmc.xml -** DMCWALKERS : total number of samples for the main DMC block -** VMCWALKERS : number of walkers per MPI tasks for the VMC block to generate DMCWALKERS samples -** VMCBLOCKS : number of VMC blocks needed to generate DMCWALKERS samples -* One can use any number of parallel processing units -** CPU: NP * OMP_NUM_THREADS -** GPU: NP (= # of GPUs) -* DMCWALKERS has to be equal to or larger than 8000. -* Choose VMCWALKERS and VMCBLOCKS for a given DMCWALKERS using this formula - VMCBLOCKS=DMCWALKERS/VMCWALKERS/NP -* VMCWALKERS is a tuning parameter -* The number of DMC blocks and steps are fixed - -Metrics -* DMC energy and its errorbar - $qmcpack/utils/energy.pl bench.s001.dmc.dat 200 -* Time to solution: total run time -* Efficiency defined as the number of samples generated per step excluding communication cost - $qmcpack/utils/energy.pl bench.s001.scalar.dat 20 | grep Efficiency - -Reference run -* input.xml: 128 MPI tasks and 8 threads, DMCWALKERS=8192 -* output files -** ref.s000.scalar.dat -** ref.s001.scalar.dat -** ref.s001.dmc.dat -** qmc.log -** ref.analysis.out : reference metrics, the key metrics marked by <<<< diff --git a/examples/attic/sc12_qmc/gr3x3x1/gr3x3x1.wfs.xml b/examples/attic/sc12_qmc/gr3x3x1/gr3x3x1.wfs.xml deleted file mode 100644 index ac5e71bbae..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/gr3x3x1.wfs.xml +++ /dev/null @@ -1,31 +0,0 @@ - - - - - - - - - - - - - - - - - - 0.4733624685 0.3211249039 0.2092322955 0.1309323998 0.07945263393 0.04610358353 0.02334017812 0.009377732289 - - - 0.6689003572 0.403606454 0.2400785985 0.1422242647 0.08386189425 0.04809711252 0.02406774346 0.01030826968 - - - - - -0.8180912636 -0.6861867666 -0.5252400797 -0.3433298209 -0.2120687475 -0.119929026 -0.0528524441 -0.01515197638 - - - - diff --git a/examples/attic/sc12_qmc/gr3x3x1/input.xml b/examples/attic/sc12_qmc/gr3x3x1/input.xml deleted file mode 100644 index 7ada18c41c..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/input.xml +++ /dev/null @@ -1,61 +0,0 @@ - - - - legacy - - - - - - - - - - - - - - - - - - 0.4733624685 0.3211249039 0.2092322955 0.1309323998 0.07945263393 0.04610358353 0.02334017812 0.009377732289 - - - 0.6689003572 0.403606454 0.2400785985 0.1422242647 0.08386189425 0.04809711252 0.02406774346 0.01030826968 - - - - - -0.8180912636 -0.6861867666 -0.5252400797 -0.3433298209 -0.2120687475 -0.119929026 -0.0528524441 -0.01515197638 - - - - - - - - - - - - - - yes - 8 - 10 - 1 - 8192 - 10 - 2.0 - - - - yes - 100 - 200 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/gr3x3x1/qmc.log b/examples/attic/sc12_qmc/gr3x3x1/qmc.log deleted file mode 100644 index 59f4174f85..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/qmc.log +++ /dev/null @@ -1,1371 +0,0 @@ - Input file(s): input.xml - -===================================================== - QMCPACK 0.6.1 - - (c) Copyright 2003- QMCPACK developers - - Subversion branch 5535 - Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012) -===================================================== - - MPI Nodes = 128 - MPI Nodes per group = 128 - MPI Group ID = 0 - OMP_NUM_THREADS = 8 - Input XML = input.xml - - Project = ref - date = 2012-10-19 09:47:45 CDT - host = jaguar - user = auser - - Random number offset = 11 seeds = 41-8269 -Particles are grouped. Safe to use groups - expandSuperCell:: - TileMatrix != Identity. Expanding a simulation cell for ion0 - tilematrix= 3 0 0 0 3 0 0 0 1 - - Reduced coord Cartesion coord species. - 0.0000 0.0000 0.0000 0.000000 0.000000 0.000000 0 - 0.1111 0.2222 0.0000 -0.000000 2.685253 0.000000 0 - 0.0000 0.0000 0.5000 0.000000 0.000000 6.338047 0 - 0.2222 0.1111 0.5000 2.325497 1.342626 6.338047 0 - 0.0000 0.3333 0.0000 -2.325497 4.027879 0.000000 0 - 0.1111 0.5556 0.0000 -2.325497 6.713132 0.000000 0 - 0.0000 0.3333 0.5000 -2.325497 4.027879 6.338047 0 - 0.2222 0.4444 0.5000 0.000000 5.370505 6.338047 0 - 0.0000 0.6667 0.0000 -4.650994 8.055758 0.000000 0 - 0.1111 0.8889 0.0000 -4.650994 10.741010 0.000000 0 - 0.0000 0.6667 0.5000 -4.650994 8.055758 6.338047 0 - 0.2222 0.7778 0.5000 -2.325497 9.398384 6.338047 0 - 0.3333 0.0000 0.0000 4.650994 0.000000 0.000000 0 - 0.4444 0.2222 0.0000 4.650994 2.685253 0.000000 0 - 0.3333 0.0000 0.5000 4.650994 0.000000 6.338047 0 - 0.5556 0.1111 0.5000 6.976491 1.342626 6.338047 0 - 0.3333 0.3333 0.0000 2.325497 4.027879 0.000000 0 - 0.4444 0.5556 0.0000 2.325497 6.713132 0.000000 0 - 0.3333 0.3333 0.5000 2.325497 4.027879 6.338047 0 - 0.5556 0.4444 0.5000 4.650994 5.370505 6.338047 0 - 0.3333 0.6667 0.0000 0.000000 8.055758 0.000000 0 - 0.4444 0.8889 0.0000 -0.000000 10.741010 0.000000 0 - 0.3333 0.6667 0.5000 0.000000 8.055758 6.338047 0 - 0.5556 0.7778 0.5000 2.325497 9.398384 6.338047 0 - 0.6667 0.0000 0.0000 9.301988 0.000000 0.000000 0 - 0.7778 0.2222 0.0000 9.301988 2.685253 0.000000 0 - 0.6667 0.0000 0.5000 9.301988 0.000000 6.338047 0 - 0.8889 0.1111 0.5000 11.627485 1.342626 6.338047 0 - 0.6667 0.3333 0.0000 6.976491 4.027879 0.000000 0 - 0.7778 0.5556 0.0000 6.976491 6.713132 0.000000 0 - 0.6667 0.3333 0.5000 6.976491 4.027879 6.338047 0 - 0.8889 0.4444 0.5000 9.301988 5.370505 6.338047 0 - 0.6667 0.6667 0.0000 4.650994 8.055758 0.000000 0 - 0.7778 0.8889 0.0000 4.650994 10.741010 0.000000 0 - 0.6667 0.6667 0.5000 4.650994 8.055758 6.338047 0 - 0.8889 0.7778 0.5000 6.976491 9.398384 6.338047 0 - Simulationcell after tiling - - - 13.95298187 0 0 - -6.976490937 12.08363676 0 - 0 0 12.67609393 - - p p p - -Volume (A^3) = 2137.224482 -Reciprocal vectors without 2*pi. -g_1 = 0.07166926819 0.04137827128 -0 -g_2 = 0 0.08275654256 0 -g_3 = 0 -0 0.07888865496 -Metric tensor in real-space. -h_1 = 194.6857032 -97.3428516 0 -h_2 = -97.3428516 194.6857032 0 -h_3 = 0 0 160.6833572 -Metric tensor in g-space. -h_1 = 0.2703736806 0.1351868403 0 -h_2 = 0.1351868403 0.2703736806 0 -h_3 = 0 0 0.245690769 - - - Long-range breakup parameters: - rc*kc = 15; rc = 1000000; kc = 0 - - - - -Particles are grouped. Safe to use groups - Long-range breakup parameters: - rc*kc = 15; rc = 6.041818381; kc = 2.482696277 - - WignerSeitzRadius = 6.338046963 - - SimulationCellRadius = 6.041818381 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.482696277 - Simulation cell radius = 6.041818381 - Wigner-Seitz radius = 6.338046963 - - - 13.95298187 0 0 - -6.976490937 12.08363676 0 - 0 0 12.67609393 - - p p p - -Volume (A^3) = 2137.224482 -Reciprocal vectors without 2*pi. -g_1 = 0.07166926819 0.04137827128 -0 -g_2 = 0 0.08275654256 0 -g_3 = 0 -0 0.07888865496 -Metric tensor in real-space. -h_1 = 194.6857032 -97.3428516 0 -h_2 = -97.3428516 194.6857032 0 -h_3 = 0 0 160.6833572 -Metric tensor in g-space. -h_1 = 0.2703736806 0.1351868403 0 -h_2 = 0.1351868403 0.2703736806 0 -h_3 = 0 0 0.245690769 - - - Long-range breakup parameters: - rc*kc = 15; rc = 6.041818381; kc = 2.482696277 - - - - Long-range breakup parameters: - rc*kc = 15; rc = 6.041818381; kc = 2.482696277 - - WignerSeitzRadius = 6.338046963 - - SimulationCellRadius = 6.041818381 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.482696277 - [ 3 0 0 - 0 3 0 - 0 0 1 ] - WaveFunctionFactory::build - WaveFunctionFactory::addFermionTerm - SlaterDetBuilder::put(xmlNodePtr) - BasisSetFactory::createBasisSet -EinsplineSetBuilder: using libeinspline for B-spline orbitals. - - Built basis bspline - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. - Reading 72 orbitals from HDF5 file. - Reading orbital file in ESHDF format. - ESHDF orbital file version 2.0.0 - Lattice = - [ 4.650994 0.000000 0.000000 - -2.325497 4.027879 0.000000 - 0.000000 0.000000 12.676094 ] - SuperLattice = - [ 13.952982 0.000000 0.000000 - -6.976491 12.083637 0.000000 - 0.000000 0.000000 12.676094 ] -bands=16, elecs=144, spins=1, twists=2304, muffin tins=0, core states=0 -atomic orbital=0 -Atom type(0) = 6 -Atom type(1) = 6 -Atom type(2) = 6 -Atom type(3) = 6 - Read 31995 density G-vectors. - EinsplineSetBuilder found density in the HDF5 file. - Read 0 VHXC G-vectors. -TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.568585354 -TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.005908091996 -Super twist #0: [ 0.00000 0.00000 0.00000 ] - Using k-points: 0 32 64 768 800 832 1536 1568 1600 -Super twist #1: [ 0.00000 0.00000 -0.25000 ] - Using k-points: 1 33 65 769 801 833 1537 1569 1601 -Super twist #2: [ 0.00000 0.00000 0.50000 ] - Using k-points: 2 34 66 770 802 834 1538 1570 1602 -Super twist #3: [ 0.00000 0.00000 0.25000 ] - Using k-points: 3 35 67 771 803 835 1539 1571 1603 -Super twist #4: [ 0.00000 -0.12500 0.00000 ] - Using k-points: 4 36 68 772 804 836 1540 1572 1604 -Super twist #5: [ 0.00000 -0.12500 -0.25000 ] - Using k-points: 5 37 69 773 805 837 1541 1573 1605 -Super twist #6: [ 0.00000 -0.12500 0.50000 ] - Using k-points: 6 38 70 774 806 838 1542 1574 1606 -Super twist #7: [ 0.00000 -0.12500 0.25000 ] - Using k-points: 7 39 71 775 807 839 1543 1575 1607 -Super twist #8: [ 0.00000 -0.25000 0.00000 ] - Using k-points: 8 40 72 776 808 840 1544 1576 1608 -Super twist #9: [ 0.00000 -0.25000 -0.25000 ] - Using k-points: 9 41 73 777 809 841 1545 1577 1609 -Super twist #10: [ 0.00000 -0.25000 0.50000 ] - Using k-points: 10 42 74 778 810 842 1546 1578 1610 -Super twist #11: [ 0.00000 -0.25000 0.25000 ] - Using k-points: 11 43 75 779 811 843 1547 1579 1611 -Super twist #12: [ 0.00000 -0.37500 0.00000 ] - Using k-points: 12 44 76 780 812 844 1548 1580 1612 -Super twist #13: [ 0.00000 -0.37500 -0.25000 ] - Using k-points: 13 45 77 781 813 845 1549 1581 1613 -Super twist #14: [ 0.00000 -0.37500 0.50000 ] - Using k-points: 14 46 78 782 814 846 1550 1582 1614 -Super twist #15: [ 0.00000 -0.37500 0.25000 ] - Using k-points: 15 47 79 783 815 847 1551 1583 1615 -Super twist #16: [ 0.00000 0.50000 0.00000 ] - Using k-points: 16 48 80 784 816 848 1552 1584 1616 -Super twist #17: [ 0.00000 0.50000 -0.25000 ] - Using k-points: 17 49 81 785 817 849 1553 1585 1617 -Super twist #18: [ 0.00000 0.50000 0.50000 ] - Using k-points: 18 50 82 786 818 850 1554 1586 1618 -Super twist #19: [ 0.00000 0.50000 0.25000 ] - Using k-points: 19 51 83 787 819 851 1555 1587 1619 -Super twist #20: [ 0.00000 0.37500 0.00000 ] - Using k-points: 20 52 84 788 820 852 1556 1588 1620 -Super twist #21: [ 0.00000 0.37500 -0.25000 ] - Using k-points: 21 53 85 789 821 853 1557 1589 1621 -Super twist #22: [ 0.00000 0.37500 0.50000 ] - Using k-points: 22 54 86 790 822 854 1558 1590 1622 -Super twist #23: [ 0.00000 0.37500 0.25000 ] - Using k-points: 23 55 87 791 823 855 1559 1591 1623 -Super twist #24: [ 0.00000 0.25000 0.00000 ] - Using k-points: 24 56 88 792 824 856 1560 1592 1624 -Super twist #25: [ 0.00000 0.25000 -0.25000 ] - Using k-points: 25 57 89 793 825 857 1561 1593 1625 -Super twist #26: [ 0.00000 0.25000 0.50000 ] - Using k-points: 26 58 90 794 826 858 1562 1594 1626 -Super twist #27: [ 0.00000 0.25000 0.25000 ] - Using k-points: 27 59 91 795 827 859 1563 1595 1627 -Super twist #28: [ 0.00000 0.12500 0.00000 ] - Using k-points: 28 60 92 796 828 860 1564 1596 1628 -Super twist #29: [ 0.00000 0.12500 -0.25000 ] - Using k-points: 29 61 93 797 829 861 1565 1597 1629 -Super twist #30: [ 0.00000 0.12500 0.50000 ] - Using k-points: 30 62 94 798 830 862 1566 1598 1630 -Super twist #31: [ 0.00000 0.12500 0.25000 ] - Using k-points: 31 63 95 799 831 863 1567 1599 1631 -Super twist #32: [ -0.12500 -0.00000 0.00000 ] - Using k-points: 96 128 160 864 896 928 1632 1664 1696 -Super twist #33: [ -0.12500 -0.00000 -0.25000 ] - Using k-points: 97 129 161 865 897 929 1633 1665 1697 -Super twist #34: [ -0.12500 -0.00000 0.50000 ] - Using k-points: 98 130 162 866 898 930 1634 1666 1698 -Super twist #35: [ -0.12500 -0.00000 0.25000 ] - Using k-points: 99 131 163 867 899 931 1635 1667 1699 -Super twist #36: [ -0.12500 -0.12500 0.00000 ] - Using k-points: 100 132 164 868 900 932 1636 1668 1700 -Super twist #37: [ -0.12500 -0.12500 -0.25000 ] - Using k-points: 101 133 165 869 901 933 1637 1669 1701 -Super twist #38: [ -0.12500 -0.12500 0.50000 ] - Using k-points: 102 134 166 870 902 934 1638 1670 1702 -Super twist #39: [ -0.12500 -0.12500 0.25000 ] - Using k-points: 103 135 167 871 903 935 1639 1671 1703 -Super twist #40: [ -0.12500 -0.25000 0.00000 ] - Using k-points: 104 136 168 872 904 936 1640 1672 1704 -Super twist #41: [ -0.12500 -0.25000 -0.25000 ] - Using k-points: 105 137 169 873 905 937 1641 1673 1705 -Super twist #42: [ -0.12500 -0.25000 0.50000 ] - Using k-points: 106 138 170 874 906 938 1642 1674 1706 -Super twist #43: [ -0.12500 -0.25000 0.25000 ] - Using k-points: 107 139 171 875 907 939 1643 1675 1707 -Super twist #44: [ -0.12500 -0.37500 0.00000 ] - Using k-points: 108 140 172 876 908 940 1644 1676 1708 -Super twist #45: [ -0.12500 -0.37500 -0.25000 ] - Using k-points: 109 141 173 877 909 941 1645 1677 1709 -Super twist #46: [ -0.12500 -0.37500 0.50000 ] - Using k-points: 110 142 174 878 910 942 1646 1678 1710 -Super twist #47: [ -0.12500 -0.37500 0.25000 ] - Using k-points: 111 143 175 879 911 943 1647 1679 1711 -Super twist #48: [ -0.12500 0.50000 0.00000 ] - Using k-points: 112 144 176 880 912 944 1648 1680 1712 -Super twist #49: [ -0.12500 0.50000 -0.25000 ] - Using k-points: 113 145 177 881 913 945 1649 1681 1713 -Super twist #50: [ -0.12500 0.50000 0.50000 ] - Using k-points: 114 146 178 882 914 946 1650 1682 1714 -Super twist #51: [ -0.12500 0.50000 0.25000 ] - Using k-points: 115 147 179 883 915 947 1651 1683 1715 -Super twist #52: [ -0.12500 0.37500 0.00000 ] - Using k-points: 116 148 180 884 916 948 1652 1684 1716 -Super twist #53: [ -0.12500 0.37500 -0.25000 ] - Using k-points: 117 149 181 885 917 949 1653 1685 1717 -Super twist #54: [ -0.12500 0.37500 0.50000 ] - Using k-points: 118 150 182 886 918 950 1654 1686 1718 -Super twist #55: [ -0.12500 0.37500 0.25000 ] - Using k-points: 119 151 183 887 919 951 1655 1687 1719 -Super twist #56: [ -0.12500 0.25000 0.00000 ] - Using k-points: 120 152 184 888 920 952 1656 1688 1720 -Super twist #57: [ -0.12500 0.25000 -0.25000 ] - Using k-points: 121 153 185 889 921 953 1657 1689 1721 -Super twist #58: [ -0.12500 0.25000 0.50000 ] - Using k-points: 122 154 186 890 922 954 1658 1690 1722 -Super twist #59: [ -0.12500 0.25000 0.25000 ] - Using k-points: 123 155 187 891 923 955 1659 1691 1723 -Super twist #60: [ -0.12500 0.12500 0.00000 ] - Using k-points: 124 156 188 892 924 956 1660 1692 1724 -Super twist #61: [ -0.12500 0.12500 -0.25000 ] - Using k-points: 125 157 189 893 925 957 1661 1693 1725 -Super twist #62: [ -0.12500 0.12500 0.50000 ] - Using k-points: 126 158 190 894 926 958 1662 1694 1726 -Super twist #63: [ -0.12500 0.12500 0.25000 ] - Using k-points: 127 159 191 895 927 959 1663 1695 1727 -Super twist #64: [ -0.25000 -0.00000 0.00000 ] - Using k-points: 192 224 256 960 992 1024 1728 1760 1792 -Super twist #65: [ -0.25000 -0.00000 -0.25000 ] - Using k-points: 193 225 257 961 993 1025 1729 1761 1793 -Super twist #66: [ -0.25000 -0.00000 0.50000 ] - Using k-points: 194 226 258 962 994 1026 1730 1762 1794 -Super twist #67: [ -0.25000 -0.00000 0.25000 ] - Using k-points: 195 227 259 963 995 1027 1731 1763 1795 -Super twist #68: [ -0.25000 -0.12500 0.00000 ] - Using k-points: 196 228 260 964 996 1028 1732 1764 1796 -Super twist #69: [ -0.25000 -0.12500 -0.25000 ] - Using k-points: 197 229 261 965 997 1029 1733 1765 1797 -Super twist #70: [ -0.25000 -0.12500 0.50000 ] - Using k-points: 198 230 262 966 998 1030 1734 1766 1798 -Super twist #71: [ -0.25000 -0.12500 0.25000 ] - Using k-points: 199 231 263 967 999 1031 1735 1767 1799 -Super twist #72: [ -0.25000 -0.25000 0.00000 ] - Using k-points: 200 232 264 968 1000 1032 1736 1768 1800 -Super twist #73: [ -0.25000 -0.25000 -0.25000 ] - Using k-points: 201 233 265 969 1001 1033 1737 1769 1801 -Super twist #74: [ -0.25000 -0.25000 0.50000 ] - Using k-points: 202 234 266 970 1002 1034 1738 1770 1802 -Super twist #75: [ -0.25000 -0.25000 0.25000 ] - Using k-points: 203 235 267 971 1003 1035 1739 1771 1803 -Super twist #76: [ -0.25000 -0.37500 0.00000 ] - Using k-points: 204 236 268 972 1004 1036 1740 1772 1804 -Super twist #77: [ -0.25000 -0.37500 -0.25000 ] - Using k-points: 205 237 269 973 1005 1037 1741 1773 1805 -Super twist #78: [ -0.25000 -0.37500 0.50000 ] - Using k-points: 206 238 270 974 1006 1038 1742 1774 1806 -Super twist #79: [ -0.25000 -0.37500 0.25000 ] - Using k-points: 207 239 271 975 1007 1039 1743 1775 1807 -Super twist #80: [ -0.25000 0.50000 0.00000 ] - Using k-points: 208 240 272 976 1008 1040 1744 1776 1808 -Super twist #81: [ -0.25000 0.50000 -0.25000 ] - Using k-points: 209 241 273 977 1009 1041 1745 1777 1809 -Super twist #82: [ -0.25000 0.50000 0.50000 ] - Using k-points: 210 242 274 978 1010 1042 1746 1778 1810 -Super twist #83: [ -0.25000 0.50000 0.25000 ] - Using k-points: 211 243 275 979 1011 1043 1747 1779 1811 -Super twist #84: [ -0.25000 0.37500 0.00000 ] - Using k-points: 212 244 276 980 1012 1044 1748 1780 1812 -Super twist #85: [ -0.25000 0.37500 -0.25000 ] - Using k-points: 213 245 277 981 1013 1045 1749 1781 1813 -Super twist #86: [ -0.25000 0.37500 0.50000 ] - Using k-points: 214 246 278 982 1014 1046 1750 1782 1814 -Super twist #87: [ -0.25000 0.37500 0.25000 ] - Using k-points: 215 247 279 983 1015 1047 1751 1783 1815 -Super twist #88: [ -0.25000 0.25000 0.00000 ] - Using k-points: 216 248 280 984 1016 1048 1752 1784 1816 -Super twist #89: [ -0.25000 0.25000 -0.25000 ] - Using k-points: 217 249 281 985 1017 1049 1753 1785 1817 -Super twist #90: [ -0.25000 0.25000 0.50000 ] - Using k-points: 218 250 282 986 1018 1050 1754 1786 1818 -Super twist #91: [ -0.25000 0.25000 0.25000 ] - Using k-points: 219 251 283 987 1019 1051 1755 1787 1819 -Super twist #92: [ -0.25000 0.12500 0.00000 ] - Using k-points: 220 252 284 988 1020 1052 1756 1788 1820 -Super twist #93: [ -0.25000 0.12500 -0.25000 ] - Using k-points: 221 253 285 989 1021 1053 1757 1789 1821 -Super twist #94: [ -0.25000 0.12500 0.50000 ] - Using k-points: 222 254 286 990 1022 1054 1758 1790 1822 -Super twist #95: [ -0.25000 0.12500 0.25000 ] - Using k-points: 223 255 287 991 1023 1055 1759 1791 1823 -Super twist #96: [ -0.37500 -0.00000 0.00000 ] - Using k-points: 288 320 352 1056 1088 1120 1824 1856 1888 -Super twist #97: [ -0.37500 -0.00000 -0.25000 ] - Using k-points: 289 321 353 1057 1089 1121 1825 1857 1889 -Super twist #98: [ -0.37500 -0.00000 0.50000 ] - Using k-points: 290 322 354 1058 1090 1122 1826 1858 1890 -Super twist #99: [ -0.37500 -0.00000 0.25000 ] - Using k-points: 291 323 355 1059 1091 1123 1827 1859 1891 -Super twist #100: [ -0.37500 -0.12500 0.00000 ] - Using k-points: 292 324 356 1060 1092 1124 1828 1860 1892 -Super twist #101: [ -0.37500 -0.12500 -0.25000 ] - Using k-points: 293 325 357 1061 1093 1125 1829 1861 1893 -Super twist #102: [ -0.37500 -0.12500 0.50000 ] - Using k-points: 294 326 358 1062 1094 1126 1830 1862 1894 -Super twist #103: [ -0.37500 -0.12500 0.25000 ] - Using k-points: 295 327 359 1063 1095 1127 1831 1863 1895 -Super twist #104: [ -0.37500 -0.25000 0.00000 ] - Using k-points: 296 328 360 1064 1096 1128 1832 1864 1896 -Super twist #105: [ -0.37500 -0.25000 -0.25000 ] - Using k-points: 297 329 361 1065 1097 1129 1833 1865 1897 -Super twist #106: [ -0.37500 -0.25000 0.50000 ] - Using k-points: 298 330 362 1066 1098 1130 1834 1866 1898 -Super twist #107: [ -0.37500 -0.25000 0.25000 ] - Using k-points: 299 331 363 1067 1099 1131 1835 1867 1899 -Super twist #108: [ -0.37500 -0.37500 0.00000 ] - Using k-points: 300 332 364 1068 1100 1132 1836 1868 1900 -Super twist #109: [ -0.37500 -0.37500 -0.25000 ] - Using k-points: 301 333 365 1069 1101 1133 1837 1869 1901 -Super twist #110: [ -0.37500 -0.37500 0.50000 ] - Using k-points: 302 334 366 1070 1102 1134 1838 1870 1902 -Super twist #111: [ -0.37500 -0.37500 0.25000 ] - Using k-points: 303 335 367 1071 1103 1135 1839 1871 1903 -Super twist #112: [ -0.37500 0.50000 0.00000 ] - Using k-points: 304 336 368 1072 1104 1136 1840 1872 1904 -Super twist #113: [ -0.37500 0.50000 -0.25000 ] - Using k-points: 305 337 369 1073 1105 1137 1841 1873 1905 -Super twist #114: [ -0.37500 0.50000 0.50000 ] - Using k-points: 306 338 370 1074 1106 1138 1842 1874 1906 -Super twist #115: [ -0.37500 0.50000 0.25000 ] - Using k-points: 307 339 371 1075 1107 1139 1843 1875 1907 -Super twist #116: [ -0.37500 0.37500 0.00000 ] - Using k-points: 308 340 372 1076 1108 1140 1844 1876 1908 -Super twist #117: [ -0.37500 0.37500 -0.25000 ] - Using k-points: 309 341 373 1077 1109 1141 1845 1877 1909 -Super twist #118: [ -0.37500 0.37500 0.50000 ] - Using k-points: 310 342 374 1078 1110 1142 1846 1878 1910 -Super twist #119: [ -0.37500 0.37500 0.25000 ] - Using k-points: 311 343 375 1079 1111 1143 1847 1879 1911 -Super twist #120: [ -0.37500 0.25000 0.00000 ] - Using k-points: 312 344 376 1080 1112 1144 1848 1880 1912 -Super twist #121: [ -0.37500 0.25000 -0.25000 ] - Using k-points: 313 345 377 1081 1113 1145 1849 1881 1913 -Super twist #122: [ -0.37500 0.25000 0.50000 ] - Using k-points: 314 346 378 1082 1114 1146 1850 1882 1914 -Super twist #123: [ -0.37500 0.25000 0.25000 ] - Using k-points: 315 347 379 1083 1115 1147 1851 1883 1915 -Super twist #124: [ -0.37500 0.12500 0.00000 ] - Using k-points: 316 348 380 1084 1116 1148 1852 1884 1916 -Super twist #125: [ -0.37500 0.12500 -0.25000 ] - Using k-points: 317 349 381 1085 1117 1149 1853 1885 1917 -Super twist #126: [ -0.37500 0.12500 0.50000 ] - Using k-points: 318 350 382 1086 1118 1150 1854 1886 1918 -Super twist #127: [ -0.37500 0.12500 0.25000 ] - Using k-points: 319 351 383 1087 1119 1151 1855 1887 1919 -Super twist #128: [ 0.50000 0.00000 0.00000 ] - Using k-points: 384 416 448 1152 1184 1216 1920 1952 1984 -Super twist #129: [ 0.50000 0.00000 -0.25000 ] - Using k-points: 385 417 449 1153 1185 1217 1921 1953 1985 -Super twist #130: [ 0.50000 0.00000 0.50000 ] - Using k-points: 386 418 450 1154 1186 1218 1922 1954 1986 -Super twist #131: [ 0.50000 0.00000 0.25000 ] - Using k-points: 387 419 451 1155 1187 1219 1923 1955 1987 -Super twist #132: [ 0.50000 -0.12500 0.00000 ] - Using k-points: 388 420 452 1156 1188 1220 1924 1956 1988 -Super twist #133: [ 0.50000 -0.12500 -0.25000 ] - Using k-points: 389 421 453 1157 1189 1221 1925 1957 1989 -Super twist #134: [ 0.50000 -0.12500 0.50000 ] - Using k-points: 390 422 454 1158 1190 1222 1926 1958 1990 -Super twist #135: [ 0.50000 -0.12500 0.25000 ] - Using k-points: 391 423 455 1159 1191 1223 1927 1959 1991 -Super twist #136: [ 0.50000 -0.25000 0.00000 ] - Using k-points: 392 424 456 1160 1192 1224 1928 1960 1992 -Super twist #137: [ 0.50000 -0.25000 -0.25000 ] - Using k-points: 393 425 457 1161 1193 1225 1929 1961 1993 -Super twist #138: [ 0.50000 -0.25000 0.50000 ] - Using k-points: 394 426 458 1162 1194 1226 1930 1962 1994 -Super twist #139: [ 0.50000 -0.25000 0.25000 ] - Using k-points: 395 427 459 1163 1195 1227 1931 1963 1995 -Super twist #140: [ 0.50000 -0.37500 0.00000 ] - Using k-points: 396 428 460 1164 1196 1228 1932 1964 1996 -Super twist #141: [ 0.50000 -0.37500 -0.25000 ] - Using k-points: 397 429 461 1165 1197 1229 1933 1965 1997 -Super twist #142: [ 0.50000 -0.37500 0.50000 ] - Using k-points: 398 430 462 1166 1198 1230 1934 1966 1998 -Super twist #143: [ 0.50000 -0.37500 0.25000 ] - Using k-points: 399 431 463 1167 1199 1231 1935 1967 1999 -Super twist #144: [ 0.50000 0.50000 0.00000 ] - Using k-points: 400 432 464 1168 1200 1232 1936 1968 2000 -Super twist #145: [ 0.50000 0.50000 -0.25000 ] - Using k-points: 401 433 465 1169 1201 1233 1937 1969 2001 -Super twist #146: [ 0.50000 0.50000 0.50000 ] - Using k-points: 402 434 466 1170 1202 1234 1938 1970 2002 -Super twist #147: [ 0.50000 0.50000 0.25000 ] - Using k-points: 403 435 467 1171 1203 1235 1939 1971 2003 -Super twist #148: [ 0.50000 0.37500 0.00000 ] - Using k-points: 404 436 468 1172 1204 1236 1940 1972 2004 -Super twist #149: [ 0.50000 0.37500 -0.25000 ] - Using k-points: 405 437 469 1173 1205 1237 1941 1973 2005 -Super twist #150: [ 0.50000 0.37500 0.50000 ] - Using k-points: 406 438 470 1174 1206 1238 1942 1974 2006 -Super twist #151: [ 0.50000 0.37500 0.25000 ] - Using k-points: 407 439 471 1175 1207 1239 1943 1975 2007 -Super twist #152: [ 0.50000 0.25000 0.00000 ] - Using k-points: 408 440 472 1176 1208 1240 1944 1976 2008 -Super twist #153: [ 0.50000 0.25000 -0.25000 ] - Using k-points: 409 441 473 1177 1209 1241 1945 1977 2009 -Super twist #154: [ 0.50000 0.25000 0.50000 ] - Using k-points: 410 442 474 1178 1210 1242 1946 1978 2010 -Super twist #155: [ 0.50000 0.25000 0.25000 ] - Using k-points: 411 443 475 1179 1211 1243 1947 1979 2011 -Super twist #156: [ 0.50000 0.12500 0.00000 ] -Found 256 distinct supercell twists. - Using k-points: 412 444 476 1180 1212 1244 1948 1980 2012 -Super twist #157: [ 0.50000 0.12500 -0.25000 ] - Using k-points: 413 445 477 1181 1213 1245 1949 1981 2013 -Super twist #158: [ 0.50000 0.12500 0.50000 ] - Using k-points: 414 446 478 1182 1214 1246 1950 1982 2014 -Super twist #159: [ 0.50000 0.12500 0.25000 ] - Using k-points: 415 447 479 1183 1215 1247 1951 1983 2015 -Super twist #160: [ 0.37500 -0.00000 0.00000 ] - Using k-points: 480 512 544 1248 1280 1312 2016 2048 2080 -Super twist #161: [ 0.37500 -0.00000 -0.25000 ] - Using k-points: 481 513 545 1249 1281 1313 2017 2049 2081 -Super twist #162: [ 0.37500 -0.00000 0.50000 ] - Using k-points: 482 514 546 1250 1282 1314 2018 2050 2082 -Super twist #163: [ 0.37500 -0.00000 0.25000 ] - Using k-points: 483 515 547 1251 1283 1315 2019 2051 2083 -Super twist #164: [ 0.37500 -0.12500 0.00000 ] - Using k-points: 484 516 548 1252 1284 1316 2020 2052 2084 -Super twist #165: [ 0.37500 -0.12500 -0.25000 ] - Using k-points: 485 517 549 1253 1285 1317 2021 2053 2085 -Super twist #166: [ 0.37500 -0.12500 0.50000 ] - Using k-points: 486 518 550 1254 1286 1318 2022 2054 2086 -Super twist #167: [ 0.37500 -0.12500 0.25000 ] - Using k-points: 487 519 551 1255 1287 1319 2023 2055 2087 -Super twist #168: [ 0.37500 -0.25000 0.00000 ] - Using k-points: 488 520 552 1256 1288 1320 2024 2056 2088 -Super twist #169: [ 0.37500 -0.25000 -0.25000 ] - Using k-points: 489 521 553 1257 1289 1321 2025 2057 2089 -Super twist #170: [ 0.37500 -0.25000 0.50000 ] - Using k-points: 490 522 554 1258 1290 1322 2026 2058 2090 -Super twist #171: [ 0.37500 -0.25000 0.25000 ] - Using k-points: 491 523 555 1259 1291 1323 2027 2059 2091 -Super twist #172: [ 0.37500 -0.37500 0.00000 ] - Using k-points: 492 524 556 1260 1292 1324 2028 2060 2092 -Super twist #173: [ 0.37500 -0.37500 -0.25000 ] - Using k-points: 493 525 557 1261 1293 1325 2029 2061 2093 -Super twist #174: [ 0.37500 -0.37500 0.50000 ] - Using k-points: 494 526 558 1262 1294 1326 2030 2062 2094 -Super twist #175: [ 0.37500 -0.37500 0.25000 ] - Using k-points: 495 527 559 1263 1295 1327 2031 2063 2095 -Super twist #176: [ 0.37500 0.50000 0.00000 ] - Using k-points: 496 528 560 1264 1296 1328 2032 2064 2096 -Super twist #177: [ 0.37500 0.50000 -0.25000 ] - Using k-points: 497 529 561 1265 1297 1329 2033 2065 2097 -Super twist #178: [ 0.37500 0.50000 0.50000 ] - Using k-points: 498 530 562 1266 1298 1330 2034 2066 2098 -Super twist #179: [ 0.37500 0.50000 0.25000 ] - Using k-points: 499 531 563 1267 1299 1331 2035 2067 2099 -Super twist #180: [ 0.37500 0.37500 0.00000 ] - Using k-points: 500 532 564 1268 1300 1332 2036 2068 2100 -Super twist #181: [ 0.37500 0.37500 -0.25000 ] - Using k-points: 501 533 565 1269 1301 1333 2037 2069 2101 -Super twist #182: [ 0.37500 0.37500 0.50000 ] - Using k-points: 502 534 566 1270 1302 1334 2038 2070 2102 -Super twist #183: [ 0.37500 0.37500 0.25000 ] - Using k-points: 503 535 567 1271 1303 1335 2039 2071 2103 -Super twist #184: [ 0.37500 0.25000 0.00000 ] - Using k-points: 504 536 568 1272 1304 1336 2040 2072 2104 -Super twist #185: [ 0.37500 0.25000 -0.25000 ] - Using k-points: 505 537 569 1273 1305 1337 2041 2073 2105 -Super twist #186: [ 0.37500 0.25000 0.50000 ] - Using k-points: 506 538 570 1274 1306 1338 2042 2074 2106 -Super twist #187: [ 0.37500 0.25000 0.25000 ] - Using k-points: 507 539 571 1275 1307 1339 2043 2075 2107 -Super twist #188: [ 0.37500 0.12500 0.00000 ] - Using k-points: 508 540 572 1276 1308 1340 2044 2076 2108 -Super twist #189: [ 0.37500 0.12500 -0.25000 ] - Using k-points: 509 541 573 1277 1309 1341 2045 2077 2109 -Super twist #190: [ 0.37500 0.12500 0.50000 ] - Using k-points: 510 542 574 1278 1310 1342 2046 2078 2110 -Super twist #191: [ 0.37500 0.12500 0.25000 ] - Using k-points: 511 543 575 1279 1311 1343 2047 2079 2111 -Super twist #192: [ 0.25000 0.00000 0.00000 ] - Using k-points: 576 608 640 1344 1376 1408 2112 2144 2176 -Super twist #193: [ 0.25000 0.00000 -0.25000 ] - Using k-points: 577 609 641 1345 1377 1409 2113 2145 2177 -Super twist #194: [ 0.25000 0.00000 0.50000 ] - Using k-points: 578 610 642 1346 1378 1410 2114 2146 2178 -Super twist #195: [ 0.25000 0.00000 0.25000 ] - Using k-points: 579 611 643 1347 1379 1411 2115 2147 2179 -Super twist #196: [ 0.25000 -0.12500 0.00000 ] - Using k-points: 580 612 644 1348 1380 1412 2116 2148 2180 -Super twist #197: [ 0.25000 -0.12500 -0.25000 ] - Using k-points: 581 613 645 1349 1381 1413 2117 2149 2181 -Super twist #198: [ 0.25000 -0.12500 0.50000 ] - Using k-points: 582 614 646 1350 1382 1414 2118 2150 2182 -Super twist #199: [ 0.25000 -0.12500 0.25000 ] - Using k-points: 583 615 647 1351 1383 1415 2119 2151 2183 -Super twist #200: [ 0.25000 -0.25000 0.00000 ] - Using k-points: 584 616 648 1352 1384 1416 2120 2152 2184 -Super twist #201: [ 0.25000 -0.25000 -0.25000 ] - Using k-points: 585 617 649 1353 1385 1417 2121 2153 2185 -Super twist #202: [ 0.25000 -0.25000 0.50000 ] - Using k-points: 586 618 650 1354 1386 1418 2122 2154 2186 -Super twist #203: [ 0.25000 -0.25000 0.25000 ] - Using k-points: 587 619 651 1355 1387 1419 2123 2155 2187 -Super twist #204: [ 0.25000 -0.37500 0.00000 ] - Using k-points: 588 620 652 1356 1388 1420 2124 2156 2188 -Super twist #205: [ 0.25000 -0.37500 -0.25000 ] - Using k-points: 589 621 653 1357 1389 1421 2125 2157 2189 -Super twist #206: [ 0.25000 -0.37500 0.50000 ] - Using k-points: 590 622 654 1358 1390 1422 2126 2158 2190 -Super twist #207: [ 0.25000 -0.37500 0.25000 ] - Using k-points: 591 623 655 1359 1391 1423 2127 2159 2191 -Super twist #208: [ 0.25000 0.50000 0.00000 ] - Using k-points: 592 624 656 1360 1392 1424 2128 2160 2192 -Super twist #209: [ 0.25000 0.50000 -0.25000 ] - Using k-points: 593 625 657 1361 1393 1425 2129 2161 2193 -Super twist #210: [ 0.25000 0.50000 0.50000 ] - Using k-points: 594 626 658 1362 1394 1426 2130 2162 2194 -Super twist #211: [ 0.25000 0.50000 0.25000 ] - Using k-points: 595 627 659 1363 1395 1427 2131 2163 2195 -Super twist #212: [ 0.25000 0.37500 0.00000 ] - Using k-points: 596 628 660 1364 1396 1428 2132 2164 2196 -Super twist #213: [ 0.25000 0.37500 -0.25000 ] - Using k-points: 597 629 661 1365 1397 1429 2133 2165 2197 -Super twist #214: [ 0.25000 0.37500 0.50000 ] - Using k-points: 598 630 662 1366 1398 1430 2134 2166 2198 -Super twist #215: [ 0.25000 0.37500 0.25000 ] - Using k-points: 599 631 663 1367 1399 1431 2135 2167 2199 -Super twist #216: [ 0.25000 0.25000 0.00000 ] - Using k-points: 600 632 664 1368 1400 1432 2136 2168 2200 -Super twist #217: [ 0.25000 0.25000 -0.25000 ] - Using k-points: 601 633 665 1369 1401 1433 2137 2169 2201 -Super twist #218: [ 0.25000 0.25000 0.50000 ] - Using k-points: 602 634 666 1370 1402 1434 2138 2170 2202 -Super twist #219: [ 0.25000 0.25000 0.25000 ] - Using k-points: 603 635 667 1371 1403 1435 2139 2171 2203 -Super twist #220: [ 0.25000 0.12500 0.00000 ] - Using k-points: 604 636 668 1372 1404 1436 2140 2172 2204 -Super twist #221: [ 0.25000 0.12500 -0.25000 ] - Using k-points: 605 637 669 1373 1405 1437 2141 2173 2205 -Super twist #222: [ 0.25000 0.12500 0.50000 ] - Using k-points: 606 638 670 1374 1406 1438 2142 2174 2206 -Super twist #223: [ 0.25000 0.12500 0.25000 ] - Using k-points: 607 639 671 1375 1407 1439 2143 2175 2207 -Super twist #224: [ 0.12500 -0.00000 0.00000 ] - Using k-points: 672 704 736 1440 1472 1504 2208 2240 2272 -Super twist #225: [ 0.12500 -0.00000 -0.25000 ] - Using k-points: 673 705 737 1441 1473 1505 2209 2241 2273 -Super twist #226: [ 0.12500 -0.00000 0.50000 ] - Using k-points: 674 706 738 1442 1474 1506 2210 2242 2274 -Super twist #227: [ 0.12500 -0.00000 0.25000 ] - Using k-points: 675 707 739 1443 1475 1507 2211 2243 2275 -Super twist #228: [ 0.12500 -0.12500 0.00000 ] - Using k-points: 676 708 740 1444 1476 1508 2212 2244 2276 -Super twist #229: [ 0.12500 -0.12500 -0.25000 ] - Using k-points: 677 709 741 1445 1477 1509 2213 2245 2277 -Super twist #230: [ 0.12500 -0.12500 0.50000 ] - Using k-points: 678 710 742 1446 1478 1510 2214 2246 2278 -Super twist #231: [ 0.12500 -0.12500 0.25000 ] - Using k-points: 679 711 743 1447 1479 1511 2215 2247 2279 -Super twist #232: [ 0.12500 -0.25000 0.00000 ] - Using k-points: 680 712 744 1448 1480 1512 2216 2248 2280 -Super twist #233: [ 0.12500 -0.25000 -0.25000 ] - Using k-points: 681 713 745 1449 1481 1513 2217 2249 2281 -Super twist #234: [ 0.12500 -0.25000 0.50000 ] - Using k-points: 682 714 746 1450 1482 1514 2218 2250 2282 -Super twist #235: [ 0.12500 -0.25000 0.25000 ] - Using k-points: 683 715 747 1451 1483 1515 2219 2251 2283 -Super twist #236: [ 0.12500 -0.37500 0.00000 ] - Using k-points: 684 716 748 1452 1484 1516 2220 2252 2284 -Super twist #237: [ 0.12500 -0.37500 -0.25000 ] - Using k-points: 685 717 749 1453 1485 1517 2221 2253 2285 -Super twist #238: [ 0.12500 -0.37500 0.50000 ] - Using k-points: 686 718 750 1454 1486 1518 2222 2254 2286 -Super twist #239: [ 0.12500 -0.37500 0.25000 ] - Using k-points: 687 719 751 1455 1487 1519 2223 2255 2287 -Super twist #240: [ 0.12500 0.50000 0.00000 ] - Using k-points: 688 720 752 1456 1488 1520 2224 2256 2288 -Super twist #241: [ 0.12500 0.50000 -0.25000 ] - Using k-points: 689 721 753 1457 1489 1521 2225 2257 2289 -Super twist #242: [ 0.12500 0.50000 0.50000 ] - Using k-points: 690 722 754 1458 1490 1522 2226 2258 2290 -Super twist #243: [ 0.12500 0.50000 0.25000 ] - Using k-points: 691 723 755 1459 1491 1523 2227 2259 2291 -Super twist #244: [ 0.12500 0.37500 0.00000 ] - Using k-points: 692 724 756 1460 1492 1524 2228 2260 2292 -Super twist #245: [ 0.12500 0.37500 -0.25000 ] - Using k-points: 693 725 757 1461 1493 1525 2229 2261 2293 -Super twist #246: [ 0.12500 0.37500 0.50000 ] - Using k-points: 694 726 758 1462 1494 1526 2230 2262 2294 -Super twist #247: [ 0.12500 0.37500 0.25000 ] - Using k-points: 695 727 759 1463 1495 1527 2231 2263 2295 -Super twist #248: [ 0.12500 0.25000 0.00000 ] - Using k-points: 696 728 760 1464 1496 1528 2232 2264 2296 -Super twist #249: [ 0.12500 0.25000 -0.25000 ] - Using k-points: 697 729 761 1465 1497 1529 2233 2265 2297 -Super twist #250: [ 0.12500 0.25000 0.50000 ] - Using k-points: 698 730 762 1466 1498 1530 2234 2266 2298 -Super twist #251: [ 0.12500 0.25000 0.25000 ] - Using k-points: 699 731 763 1467 1499 1531 2235 2267 2299 -Super twist #252: [ 0.12500 0.12500 0.00000 ] - Using k-points: 700 732 764 1468 1500 1532 2236 2268 2300 -Super twist #253: [ 0.12500 0.12500 -0.25000 ] - Using k-points: 701 733 765 1469 1501 1533 2237 2269 2301 -Super twist #254: [ 0.12500 0.12500 0.50000 ] - Using k-points: 702 734 766 1470 1502 1534 2238 2270 2302 -Super twist #255: [ 0.12500 0.12500 0.25000 ] - Using k-points: 703 735 767 1471 1503 1535 2239 2271 2303 - Using supercell twist 0: [ 0.00000 0.00000 0.00000] -Using 1 copies of twist angle [-0.000, -0.000, -0.000] -Using 2 copies of twist angle [-0.000, 0.333, -0.000] -Using 2 copies of twist angle [ 0.333, -0.000, -0.000] -Using 2 copies of twist angle [ 0.333, -0.333, -0.000] -Using 2 copies of twist angle [ 0.333, 0.333, -0.000] -Using complex orbitals. -GGt = -0.06163780803 0.03081890402 0 -0.03081890402 0.06163780803 0 -0 0 0.006223419881 -Supercell reduced ion positions = - 0.0000000000 0.0000000000 0.0000000000 - 0.1111111111 0.2222222222 0.0000000000 - 0.0000000000 0.0000000000 0.5000000000 - 0.2222222222 0.1111111111 0.5000000000 - 0.0000000000 0.3333333333 0.0000000000 - 0.1111111111 0.5555555556 0.0000000000 - 0.0000000000 0.3333333333 0.5000000000 - 0.2222222222 0.4444444444 0.5000000000 - 0.0000000000 0.6666666667 0.0000000000 - 0.1111111111 0.8888888889 0.0000000000 - 0.0000000000 0.6666666667 0.5000000000 - 0.2222222222 0.7777777778 0.5000000000 - 0.3333333333 0.0000000000 0.0000000000 - 0.4444444444 0.2222222222 0.0000000000 - 0.3333333333 0.0000000000 0.5000000000 - 0.5555555556 0.1111111111 0.5000000000 - 0.3333333333 0.3333333333 0.0000000000 - 0.4444444444 0.5555555556 0.0000000000 - 0.3333333333 0.3333333333 0.5000000000 - 0.5555555556 0.4444444444 0.5000000000 - 0.3333333333 0.6666666667 0.0000000000 - 0.4444444444 0.8888888889 0.0000000000 - 0.3333333333 0.6666666667 0.5000000000 - 0.5555555556 0.7777777778 0.5000000000 - 0.6666666667 0.0000000000 0.0000000000 - 0.7777777778 0.2222222222 0.0000000000 - 0.6666666667 0.0000000000 0.5000000000 - 0.8888888889 0.1111111111 0.5000000000 - 0.6666666667 0.3333333333 0.0000000000 - 0.7777777778 0.5555555556 0.0000000000 - 0.6666666667 0.3333333333 0.5000000000 - 0.8888888889 0.4444444444 0.5000000000 - 0.6666666667 0.6666666667 0.0000000000 - 0.7777777778 0.8888888889 0.0000000000 - 0.6666666667 0.6666666667 0.5000000000 - 0.8888888889 0.7777777778 0.5000000000 -Sorting the bands now: -We will read 40 distinct orbitals. -There are 0 core states and 40 valence states. - EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended >* -B-spline mesh factor is 1 -B-spline mesh size is (28, 28, 80) -Maxmimum number of Gvecs 5059 -MeshSize = (28, 28, 80) - Valence state: ti= 0 bi= 0 energy=-0.46423 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 1 energy=-0.45240 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 64 bi= 0 energy=-0.36917 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 0 energy=-0.36917 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 0 energy=-0.36917 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 64 bi= 1 energy=-0.35926 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 1 energy=-0.35926 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 1 energy=-0.35926 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti=1600 bi= 0 energy=-0.20819 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti=1600 bi= 1 energy=-0.20444 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti=1600 bi= 2 energy=-0.20444 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti=1600 bi= 3 energy=-0.20089 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti=1600 bi= 4 energy=-0.13890 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti=1600 bi= 5 energy=-0.13889 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti= 64 bi= 2 energy=-0.10156 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 2 energy=-0.10156 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 2 energy=-0.10156 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 64 bi= 3 energy=-0.09640 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 3 energy=-0.09640 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 3 energy=-0.09640 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 0 bi= 2 energy=-0.06603 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 3 energy= 0.01060 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 64 bi= 4 energy= 0.04009 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 4 energy= 0.04009 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 4 energy= 0.04009 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 64 bi= 5 energy= 0.04213 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 5 energy= 0.04213 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 5 energy= 0.04213 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 64 bi= 6 energy= 0.04984 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 6 energy= 0.04984 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 6 energy= 0.04984 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 64 bi= 7 energy= 0.11597 k=( 0.0000, 0.5200, 0.0000) rank=0 - Valence state: ti=1536 bi= 7 energy= 0.11597 k=( 0.4503, 0.2600, -0.0000) rank=0 - Valence state: ti=1568 bi= 7 energy= 0.11597 k=( 0.4503, -0.2600, -0.0000) rank=0 - Valence state: ti= 0 bi= 4 energy= 0.14306 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 5 energy= 0.14306 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 6 energy= 0.14377 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 7 energy= 0.14377 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti=1600 bi= 6 energy= 0.22864 k=( 0.4503, 0.7800, 0.0000) rank=0 - Valence state: ti=1600 bi= 7 energy= 0.25235 k=( 0.4503, 0.7800, 0.0000) rank=0 - No rotations defined - READBANDS::PREP = 0.003824411004 - READBANDS::H5 = 0.04577905801 - READBANDS::UNPACK = 0.01380869302 - READBANDS::FFT = 0.186131434 - READBANDS::PHASE = 0.02227254095 - READBANDS::SPLINE = 0.282405858 - READBANDS::SUM = 0.556225573 -TIMER EinsplineSetBuilder::ReadBands 0.561127947 - Using Identity for the LCOrbitalSet - Creating a new SPO set updet - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. -SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object. - Using Identity for the LCOrbitalSet - Creating a new SPO set downdet - JastrowBuilder::addTwoBody(xmlNodePtr) - BsplineJastrowBuilder::put(xmlNodePtr) - Distance table for AA: source/target = e - PBC=bulk Orthorhombic=no - Setting Rmax = 6.04182 Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 e_e - ... ParticleSet::addTable Reuse Table #0 e_e - BsplineJastrowBuilder adds a functor with cusp = -0.25 - BsplineFunctor::put(xmlNodePtr) - Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.338046963. - size = 8 parameters - cusp = -0.25 - rcut = 6.338046963 -Parameter Name Value -uu_0 0.4733624685 1 1 ON 0 -uu_1 0.3211249039 1 1 ON 1 -uu_2 0.2092322955 1 1 ON 2 -uu_3 0.1309323998 1 1 ON 3 -uu_4 0.07945263393 1 1 ON 4 -uu_5 0.04610358353 1 1 ON 5 -uu_6 0.02334017812 1 1 ON 6 -uu_7 0.009377732289 1 1 ON 7 - BsplineJastrowBuilder adds a functor with cusp = -0.5 - BsplineFunctor::put(xmlNodePtr) - Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.338046963. - size = 8 parameters - cusp = -0.5 - rcut = 6.338046963 -Parameter Name Value -ud_0 0.6689003572 1 1 ON 0 -ud_1 0.403606454 1 1 ON 1 -ud_2 0.2400785985 1 1 ON 2 -ud_3 0.1422242647 1 1 ON 3 -ud_4 0.08386189425 1 1 ON 4 -ud_5 0.04809711252 1 1 ON 5 -ud_6 0.02406774346 1 1 ON 6 -ud_7 0.01030826968 1 1 ON 7 - JastrowBuilder::addOneBody(xmlNodePtr) - - Using BsplineBuilder for one-body jastrow with B-spline functions - BsplineJastrowBuilder::put(xmlNodePtr) - BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) - Distance table for AB: source = ion0 target = e - PBC=bulk Orthorhombic=no - Setting Rmax = 6.04182 Using bonding box/reduced coordinates - ... ParticleSet::addTable Create Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - BsplineFunctor::put(xmlNodePtr) - Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.338046963. - size = 8 parameters - cusp = 0 - rcut = 6.338046963 -Parameter Name Value -eC_0 -0.8180912636 1 1 ON 0 -eC_1 -0.6861867666 1 1 ON 1 -eC_2 -0.5252400797 1 1 ON 2 -eC_3 -0.3433298209 1 1 ON 3 -eC_4 -0.2120687475 1 1 ON 4 -eC_5 -0.119929026 1 1 ON 5 -eC_6 -0.0528524441 1 1 ON 6 -eC_7 -0.01515197638 1 1 ON 7 -Adding function of type 0 for atom 0. -Adding function of type 0 for atom 1. -Adding function of type 0 for atom 2. -Adding function of type 0 for atom 3. -Adding function of type 0 for atom 4. -Adding function of type 0 for atom 5. -Adding function of type 0 for atom 6. -Adding function of type 0 for atom 7. -Adding function of type 0 for atom 8. -Adding function of type 0 for atom 9. -Adding function of type 0 for atom 10. -Adding function of type 0 for atom 11. -Adding function of type 0 for atom 12. -Adding function of type 0 for atom 13. -Adding function of type 0 for atom 14. -Adding function of type 0 for atom 15. -Adding function of type 0 for atom 16. -Adding function of type 0 for atom 17. -Adding function of type 0 for atom 18. -Adding function of type 0 for atom 19. -Adding function of type 0 for atom 20. -Adding function of type 0 for atom 21. -Adding function of type 0 for atom 22. -Adding function of type 0 for atom 23. -Adding function of type 0 for atom 24. -Adding function of type 0 for atom 25. -Adding function of type 0 for atom 26. -Adding function of type 0 for atom 27. -Adding function of type 0 for atom 28. -Adding function of type 0 for atom 29. -Adding function of type 0 for atom 30. -Adding function of type 0 for atom 31. -Adding function of type 0 for atom 32. -Adding function of type 0 for atom 33. -Adding function of type 0 for atom 34. -Adding function of type 0 for atom 35. - HamiltonianPool::put - QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #0 e_e - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 e_e - - Creating CoulombHandler with the optimal breakup. - KContainer initialised with cutoff 14.63359652 - finding kc: 2.482696277 , -1 - LRBreakp parameter Kc =2.482696277 - Continuum approximation in k = [14.63359652,993.0785107) - PBCAA self-interaction term -36.44323883 - PBCAA total constant -108.4476881 - Maximum K shell 45 - Number of k vectors 574 - Fixed Coulomb potential for e - e-e Madelung Const. =-0.1075541116 - Vtot =0 - QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian - Creating Coulomb potential ion0-ion0 - ForceBase::ForceBase - Distance table for AA: source/target = ion0 - PBC=bulk Orthorhombic=no - Setting Rmax = 6.04182 Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 ion0_ion0 - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 - Clone CoulombHandler. - PBCAA self-interaction term -145.7729553 - PBCAA total constant -217.7774045 - Maximum K shell 45 - Number of k vectors 574 - Fixed Coulomb potential for ion0 - e-e Madelung Const. =-0.1075541116 - Vtot =-152.339333 - QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian - - ECPotential builder for pseudopotential - - Adding pseudopotential for C - Linear grid ri=0 rf=10 npts = 10001 - ECPComponentBuilder::buildSemiLocalAndLocal - Assuming Hartree unit - Number of angular momentum channels 2 - Maximum angular momentum channel 1 - Creating a Linear Grid Rmax=1.7 - Using global grid with delta = 0.001 - Making L=1 a local potential with a radial cutoff of 9.998 - NonLocalECPComponent::resize_warrays - Non-local pseudopotential parameters - Maximum angular mementum = 0 - Number of non-local channels = 1 - l(0)=0 - Cutoff radius = 1.7 - Spherical grids and weights: - 1 0 0 0.08333333333 - -1 1.224646799e-16 0 0.08333333333 - 0.4472135955 0.894427191 0 0.08333333333 - -0.4472135955 0.7236067977 0.5257311121 0.08333333333 - 0.4472135955 0.2763932023 0.8506508084 0.08333333333 - -0.4472135955 -0.2763932023 0.8506508084 0.08333333333 - 0.4472135955 -0.7236067977 0.5257311121 0.08333333333 - -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333 - 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333 - -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333 - 0.4472135955 0.2763932023 -0.8506508084 0.08333333333 - -0.4472135955 0.7236067977 -0.5257311121 0.08333333333 - Maximum cutoff radius 1.7 - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - CoulombPBCABTemp::CoulombPBCABTemp - ... ParticleSet::addTable Reuse Table #1 ion0_e - Clone CoulombHandler. - Constant of PBCAB 144.0088985 - Maximum K shell 45 - Number of k vectors 574 - CoulombPBCABTemp::add - Setting a linear grid=[0,6.041818381) number of grid =6042 - Creating the short-range pseudopotential for species 0 - QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - - Using NonLocalECP potential - Maximum grid on a sphere for NonLocalECPotential: 12 - QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian - - QMCHamiltonian::add2WalkerProperty added - 5 to P::PropertyList - 0 to P::Collectables - starting Index of the observables in P::PropertyList = 9 - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 -========================================================= - Summary of QMC systems -========================================================= -ParticleSetPool has: - - ParticleSet e : 0 72 144 - - 144 - - u 13.13936006 0.6020581951 12.31659632 - u 0.6463578075 0.7044886254 12.18659376 - u -0.6741938201 3.222466022 12.03534631 - u -0.4575802752 2.625814199 11.70615557 - u 6.066237982 11.79170241 5.848243997 - u -6.233544859 11.36726379 6.635593508 - u 1.549351097 0.8244285319 6.869800375 - u 2.249248775 2.319453403 6.778147057 - u -1.837186932 3.925534564 0.9511950307 - u -1.407206873 4.58504408 12.67427114 - u -3.102204043 6.60688876 11.94183807 - u -2.565952066 7.757356686 0.07394755539 - u 10.68562898 4.513520881 6.51341054 - u -1.593040798 3.379022753 5.895117317 - u -0.8840075 5.880557544 6.003277744 - u 0.547689706 6.288562033 6.442453594 - u -3.868203929 7.650405669 12.0623982 - u -3.789602416 7.603516687 0.4551654707 - u -5.095102018 11.70460681 12.50893189 - u -3.738001668 10.75681445 12.11050718 - u -5.013740853 9.066330653 6.36720752 - u -4.562993833 8.949891558 5.749426601 - u -2.836265229 9.280050858 5.400600387 - u -2.230794943 10.45902894 6.197486611 - u 5.714957587 0.08005400058 0.1235548858 - u -2.664881259 12.0239044 1.017321685 - u 5.474274312 1.998161987 12.61437695 - u 5.278838337 3.226670395 0.6829138148 - u 4.962410719 0.7701385734 5.657165744 - u -2.308122238 11.05564507 6.648891402 - u 6.623001268 1.584502308 5.353042339 - u 7.488688961 0.7342370457 7.059994847 - u 2.004470625 3.05826274 12.34370921 - u 2.647900323 4.315921349 11.69284386 - u 2.631512883 7.306755105 11.83486959 - u 2.164507492 6.020093287 11.87143659 - u 2.741713427 3.098494354 5.996431315 - u 1.263367395 3.867962737 6.337261771 - u 5.330748503 5.144500188 7.138389726 - u 3.834305807 5.474369297 5.648173225 - u 0.533579134 8.468750153 0.835717485 - u -1.040067059 7.882796869 0.2050318789 - u 0.4302326708 9.870778435 0.4596619808 - u -0.6818987923 11.56411137 12.57020729 - u 0.3910667404 7.317418502 5.663054459 - u -0.1256170767 6.989032618 6.34131864 - u 2.542949525 9.369070439 5.286596464 - u 2.686840007 9.234171188 7.336124303 - u 2.371704828 11.23089023 0.651445507 - u 8.862227083 0.8516901818 0.4846929953 - u 8.909555321 2.411014724 0.9615005428 - u 9.49971942 2.967558476 11.65879421 - u 1.655280614 11.71864161 5.582215224 - u 9.072983655 0.8392955722 6.967993823 - u 11.99239125 0.406949627 5.957198489 - u 11.16943565 0.624376103 6.992264506 - u 7.435384012 3.869560838 0.9581469546 - u 7.440584551 3.200146451 12.17293477 - u 7.989499907 6.485744432 0.2753197954 - u 7.924211663 6.213204781 0.07477782113 - u 6.936904846 3.156480707 6.964777488 - u 7.022974338 4.357504709 5.316832398 - u 9.93717938 5.774065 5.571649957 - u 10.15052417 5.202554695 5.701280212 - u 3.675891117 8.256662284 0.4031189784 - u 5.369875092 7.539804451 0.6088473298 - u 4.46800761 9.980625929 11.93987085 - u 4.594082031 11.7624953 0.3271434023 - u 5.258904194 7.458237731 5.684512023 - u 4.077591627 8.254818104 7.224205998 - u 7.889228076 9.906958239 6.089136605 - u 6.985074842 10.46964414 6.260449243 - d 13.17746906 0.3622986873 0.6488548313 - d 6.091647173 11.48501745 12.56474091 - d 0.5459984381 1.762882909 0.06937499052 - d 0.8053049286 2.070249767 12.31979556 - d -6.29500314 11.71952519 5.591930218 - d -5.996519731 11.64804823 6.277946022 - d 2.982442852 0.9596885665 5.579447027 - d 2.332202214 1.482053146 7.403039101 - d 11.89817689 3.023233857 0.2666593207 - d 10.90233808 3.424771423 0.5139226508 - d -1.763217483 7.34491581 0.6621053191 - d -2.491510514 7.176217102 0.9548216165 - d -2.149153654 4.371795473 7.340203385 - d 11.34675828 3.000257564 6.200642569 - d -0.05020407269 6.110443529 7.115005082 - d 0.4645601145 4.7575382 7.087812513 - d -4.637778203 9.062499184 12.30194119 - d -4.093009767 8.973517706 0.007970558519 - d -3.982810057 9.900355979 0.02287753702 - d -3.889050842 11.46879978 0.2084668867 - d -3.615432958 8.304992144 6.476570367 - d -3.870498819 8.70685537 5.990782797 - d -1.759220504 10.22381265 5.948570655 - d -1.418442761 9.841329865 6.705122968 - d 4.11278147 0.1674336997 11.76177105 - d -2.239204102 12.01168007 11.60788569 - d 5.293010426 1.933643056 12.25586663 - d 4.916852664 2.261876097 11.72542862 - d 5.452307014 0.1780718357 5.645312625 - d -2.232764246 11.13849427 5.836250825 - d 6.146379702 1.04328101 6.950420041 - d 7.357356932 2.239554595 5.886213149 - d 1.880382506 3.831689947 0.9576408765 - d 2.420061263 3.812615511 1.048051677 - d 2.31499902 6.413174541 11.64477989 - d 3.099033595 7.296370656 12.21223372 - d 1.357286193 4.250719894 5.929876864 - d 1.821354959 4.976002224 6.362461729 - d 4.540973682 6.159200454 7.058844046 - d 4.333088994 4.360680467 6.156709039 - d -0.9427289691 7.605181055 12.42722507 - d 0.6673138172 7.445042157 0.579147372 - d 0.3920327073 9.87651768 12.17344529 - d 0.4511771409 10.09106266 0.7264297027 - d -0.7331901868 8.47389667 7.002339915 - d -0.01697056407 8.327257213 5.298964124 - d 1.574833804 8.65513004 6.532395063 - d 2.959264768 8.622211415 5.951281744 - d 9.101229644 0.9950714597 0.3510298593 - d 8.818940382 0.6524873639 11.97280282 - d 10.33268346 2.622820906 12.38035411 - d 9.45010515 3.630694379 0.4877440007 - d 1.692995802 11.42720034 5.769956709 - d 1.464163228 12.03879819 6.978192828 - d 11.18299716 1.970549287 5.588489467 - d 11.99517771 0.7015666357 5.558600011 - d 6.852606061 3.209160829 0.6841390786 - d 6.02187764 4.271784462 12.24840643 - d 6.571742805 6.444759196 11.71804993 - d 7.951602481 6.680263208 0.4491883871 - d 7.373960224 4.60385426 7.152886599 - d 6.550284979 3.233886234 6.922527203 - d 8.612254534 5.648247475 5.562921064 - d 9.285225812 4.43207298 6.860308396 - d 4.454783262 6.999980618 12.65309667 - d 5.438358763 8.332963192 12.00014503 - d 4.668028915 11.49079828 0.7689090225 - d 4.278708227 9.807760082 0.3796579148 - d 5.059567569 7.487956324 7.153131068 - d 3.933123146 8.334310591 5.589205913 - d 8.033752881 9.3627837 6.524119119 - d 6.941886697 10.4719134 6.343573626 - - ParticleSet ion0 : 0 36 - - 36 - - C 0 0 0 - C -2.325439852e-12 2.685252614 0 - C 0 0 6.338046963 - C 2.325496979 1.342626307 6.338046963 - C -2.325496979 4.027878921 0 - C -2.325496979 6.713131535 0 - C -2.325496979 4.027878921 6.338046963 - C 2.325809056e-12 5.370505228 6.338046963 - C -4.650993958 8.055757841 0 - C -4.650993958 10.74101046 0 - C -4.650993958 8.055757841 6.338046963 - C -2.325496979 9.398384148 6.338046963 - C 4.650993958 0 0 - C 4.650993958 2.685252614 0 - C 4.650993958 0 6.338046963 - C 6.976490937 1.342626307 6.338046963 - C 2.325496979 4.027878921 0 - C 2.325496979 6.713131535 0 - C 2.325496979 4.027878921 6.338046963 - C 4.650993958 5.370505228 6.338046963 - C 1.776356839e-15 8.055757841 0 - C -2.323663495e-12 10.74101046 0 - C 1.776356839e-15 8.055757841 6.338046963 - C 2.325496979 9.398384148 6.338046963 - C 9.301987917 0 0 - C 9.301987917 2.685252614 0 - C 9.301987917 0 6.338046963 - C 11.6274849 1.342626307 6.338046963 - C 6.976490937 4.027878921 0 - C 6.976490937 6.713131535 0 - C 6.976490937 4.027878921 6.338046963 - C 9.301987917 5.370505228 6.338046963 - C 4.650993958 8.055757841 0 - C 4.650993958 10.74101046 0 - C 4.650993958 8.055757841 6.338046963 - C 6.976490937 9.398384148 6.338046963 - - Hamiltonian h0 - Kinetic Kinetic energy - ElecElec CoulombPBCAA potential: e_e - IonIon CoulombPBCAA potential: ion0_ion0 - LocalECP CoulombPBCAB potential source: ion0 - NonLocalECP NonLocalECPotential: ion0 - -========================================================= - Start VMCSingleOMP - File Root ref.s000 append = no -========================================================= - Walker Check Points are dumped every 90 block. - Walker Samples are dumped every 10 steps. - timestep = 2 - blocks = 8 - steps = 10 - substeps = 1 - current = 0 - walkers = 0 - Adding 8 walkers to 0 existing sets - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 14 - CloneManager::makeClones makes 8 clones for W/Psi/H. - Cloning methods for both Psi and H are used - Initial partition of walkers 0 1 2 3 4 5 6 7 8 - PbyP moves with drift, using VMCUpdatePbyPWithDriftFast - - Samples are dumped in memory every 10 steps - Total Sample Size =8192 - Sample Size per node=64 - Sample size for thread 0 = 8 - Sample size for thread 1 = 8 - Sample size for thread 2 = 8 - Sample size for thread 3 = 8 - Sample size for thread 4 = 8 - Sample size for thread 5 = 8 - Sample size for thread 6 = 8 - Sample size for thread 7 = 8 -DiracDeterminantBase::buffer 50.7278 374784 0.000135352 0.049539 TIMER -DiracDeterminantBase::inverse 1.6948 4096 0.000413774 0.001655 TIMER -DiracDeterminantBase::ratio 74.2540 167821770 0.000000442 0.072514 TIMER -DiracDeterminantBase::spoval 1438.1675 140984184 0.000010201 1.404460 TIMER -DiracDeterminantBase::spovgl 590.9008 13419090 0.000044034 0.577052 TIMER -DiracDeterminantBase::update 56.9469 4454627 0.000012784 0.055612 TIMER -EinsplineSetExtended::VGL 570.3641 13414994 0.000042517 0.556996 TIMER -EinsplineSetExtended::VGLMatrix 11.8245 4096 0.002886842 0.011547 TIMER -EinsplineSetExtended::ValueOnly 1352.6041 140984184 0.000009594 1.320902 TIMER -Hamiltonian::ElecElec 42.8121 93184 0.000459436 0.041809 TIMER -Hamiltonian::IonIon 0.0553 93184 0.000000593 0.000054 TIMER -Hamiltonian::Kinetic 0.2649 93184 0.000002843 0.000259 TIMER -Hamiltonian::LocalECP 27.0973 93184 0.000290793 0.026462 TIMER -Hamiltonian::NonLocalECP 5351.7173 93184 0.057431718 5.226286 TIMER -ParticleSet::makeMove 280.0597 13414994 0.000020877 0.273496 TIMER -ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::advance 8266.0969 92160 0.089692892 8.072360 TIMER -VMCUpdatePbyP::energy 5360.0488 92160 0.058160252 5.234423 TIMER -VMCUpdatePbyP::movePbyP 1199.7518 92160 0.013018140 1.171633 TIMER -VMCUpdatePbyP::updateMBO 816.9695 92160 0.008864686 0.797822 TIMER -libeinspline 1333.4125 154694090 0.000008620 1.302161 TIMER -==================================================== - SimpleFixedNodeBranch::finalize after a VMC block - QMC counter = 0 - time step = 2 - reference energy = -204.19 - reference variance = 2.70186 -==================================================== - QMC Execution time = 10.5598759 secs -Creating DMCMP for the qmc driver - -========================================================= - Start DMCOMP - File Root ref.s001 append = no -========================================================= - Walker Check Points are dumped every 2010 block. - Walker Samples are dumped every 2010 steps. - timestep = 0.02 - blocks = 200 - steps = 10 - substeps = 1 - current = 0 - walkers = 8 - Using the current 8 walkers. - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 14 - EstimatorManager::add replace LocalEnergy estimator. - DMCOMP::resetUpdateEngines - Cannot make clones again. Use existing 8 clones - Creating WalkerController: target number of walkers = 8192 - Using WalkerControlMPI for dynamic population control. - START ALL OVER - WalkerControlBase parameters - maxCopy = 2 - QMC counter = 1 - time step = 0.02 - effective time step = 0.02 - trial energy = -204.190428 - reference energy = -204.190428 - Feedback = 1 - reference variance = 2.701861443 - target walkers = 8192 - branch cutoff = 50 75 - Max and mimum walkers per node= 129 13 - QMC Status (BranchMode) = 00001101 - Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64 - Updates by particle-by-particle moves using fast gradient version - DMC moves are rejected when a node crossing is detected -SimpleFixedNodeBranch::checkParameters - Average Energy of a population = -204.355 - Energy Variance = 2.88283 - - Fluctuating population - Persisent walkers are killed after 1 MC sweeps - BranchInterval = 1 - Steps per block = 10 - Number of blocks = 200 - - DMC Engine Initialization = 0.917471474 secs - - Warmup is completed after 100 - - TauEff = 0.01969277052 - TauEff/Tau = 0.9846385262 - Etrial = -204.9658893 - Running average of energy = -204.832605 - Variance = 7.554013753 -branch cutoff = 75.54013753 113.3102063 -DMCUpdatePbyP::advance 1544324.5132 2048000 0.754064704 1508.129407 TIMER -DMCUpdatePbyP::energy 954541.0430 16460859 0.057988532 932.168987 TIMER -DMCUpdatePbyP::movePbyP 249161.1114 16460859 0.015136580 243.321398 TIMER -DMCUpdatePbyP::updateMBO 179783.1309 20919455 0.008594064 175.569464 TIMER -DiracDeterminantBase::buffer 9719.1573 66204670 0.000146805 9.491365 TIMER -DiracDeterminantBase::inverse 114.2245 344850 0.000331230 0.111547 TIMER -DiracDeterminantBase::ratio 13294.8211 29661100798 0.000000448 12.983224 TIMER -DiracDeterminantBase::spoval 252194.2239 24908752068 0.000010125 246.283422 TIMER -DiracDeterminantBase::spovgl 104140.7385 2376363174 0.000043824 101.699940 TIMER -DiracDeterminantBase::update 27939.9015 2392602745 0.000011678 27.285060 TIMER -EinsplineSetExtended::VGL 101550.4922 2376001940 0.000042740 99.170403 TIMER -EinsplineSetExtended::VGLMatrix 1039.5196 361234 0.002877690 1.015156 TIMER -EinsplineSetExtended::ValueOnly 237127.7191 24908752068 0.000009520 231.570038 TIMER -Hamiltonian::ElecElec 7626.6344 16469051 0.000463089 7.447885 TIMER -Hamiltonian::IonIon 9.5626 16469051 0.000000581 0.009339 TIMER -Hamiltonian::Kinetic 50.7551 16469051 0.000003082 0.049566 TIMER -Hamiltonian::LocalECP 4871.1315 16469051 0.000295775 4.756964 TIMER -Hamiltonian::NonLocalECP 942407.4853 16469051 0.057222938 920.319810 TIMER -ParticleSet::makeMove 50373.0974 2376001940 0.000021201 49.192478 TIMER -ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::advance 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::energy 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::movePbyP 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::updateMBO 0.0000 0 0.000000000 0.000000 TIMER -WalkerControlMPI::branch 10428.0881 255872 0.040755097 10.183680 TIMER -WalkerControlMPI::loadbalance 783.6164 255872 0.003062533 0.765250 TIMER -WalkerControlMPI::pre-loadbalance 9643.4414 255872 0.037688537 9.417423 TIMER -libeinspline 233782.3314 27310762856 0.000008560 228.303058 TIMER -==================================================== - SimpleFixedNodeBranch::finalize after a DMC block - QMC counter = 1 - time step = 0.02 - effective time step = 0.0196926 - trial energy = -204.961 - reference energy = -204.946 - reference variance = 7.55401 - target walkers = 8192 - branch cutoff = 75.5401 113.31 - Max and mimum walkers per node= 129 13 - Feedback = 1 - QMC Status (BranchMode) = 00001111 -==================================================== - QMC Execution time = 1669.281859 secs - Total Execution time = 1679.848396 secs - -========================================================= - A new xml input file : ref.s001.cont.xml -Application 74597 resources: utime ~1525342s, stime ~43804s diff --git a/examples/attic/sc12_qmc/gr3x3x1/qmc.xml b/examples/attic/sc12_qmc/gr3x3x1/qmc.xml deleted file mode 100644 index 1cf6eac16a..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/qmc.xml +++ /dev/null @@ -1,61 +0,0 @@ - - - - legacy - - - - - - - - - - - - - - - - - - 0.4733624685 0.3211249039 0.2092322955 0.1309323998 0.07945263393 0.04610358353 0.02334017812 0.009377732289 - - - 0.6689003572 0.403606454 0.2400785985 0.1422242647 0.08386189425 0.04809711252 0.02406774346 0.01030826968 - - - - - -0.8180912636 -0.6861867666 -0.5252400797 -0.3433298209 -0.2120687475 -0.119929026 -0.0528524441 -0.01515197638 - - - - - - - - - - - - - - yes - VMCBLOCKS - 10 - VMCWALKERS - DMCSAMPLES - 10 - 2.0 - - - - yes - 100 - 200 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/gr3x3x1/ref.analysis.out b/examples/attic/sc12_qmc/gr3x3x1/ref.analysis.out deleted file mode 100644 index 7f8eb20a2c..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/ref.analysis.out +++ /dev/null @@ -1,31 +0,0 @@ -DMC energy and its errorbar - $energy.pl ref.s001.dmc.dat 200 - LocalEnergy = -204.9465 +/- 0.0029 <<<< - Variance = 7.655 +/- 0.012 - Weight = 8205 +/- 34 - NumOfWalkers = 8205 +/- 34 - AvgSentWalkers = 0.5874 +/- 0.0014 - TrialEnergy = -204.9473 +/- 0.0028 - DiffEff = 0.9846312 +/- 0.0000046 - LivingFraction = 0.981704 +/- 0.000037 - -Time to solution: total run time - $grep Execution qmc.log - QMC Execution time = 10.5598759 secs - QMC Execution time = 1669.281859 secs - Total Execution time = 1679.848396 secs <<<< - -Efficiency: - $energy.pl ref.s001.scalar.dat 20 - LocalEnergy = -204.9462 +/- 0.0040 - Variance = 7.7 +/- 1.6 - LocalPotential = -360.919 +/- 0.028 - Kinetic = 155.972 +/- 0.028 - ElecElec = -6.901 +/- 0.017 - IonIon = -152.339333 +/- 0.000014 - LocalECP = -224.434 +/- 0.042 - NonLocalECP = 22.7555 +/- 0.0095 - BlockWeight = 82051 +/- 73 - BlockCPU = 8.299 +/- 0.024 - AcceptRatio = 0.9910852 +/- 0.0000023 - Efficiency = 9887.086 +/- 0.000 <<<< diff --git a/examples/attic/sc12_qmc/gr3x3x1/ref.s000.scalar.dat b/examples/attic/sc12_qmc/gr3x3x1/ref.s000.scalar.dat deleted file mode 100644 index 28587546da..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/ref.s000.scalar.dat +++ /dev/null @@ -1,9 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -2.0425169576e+02 4.1726148003e+04 -3.5821462659e+02 1.5396293083e+02 -6.7739584420e+00 -1.5233933303e+02 -2.2149157471e+02 2.2390239590e+01 1.0240000000e+04 8.9472249791e-01 3.1813897027e-01 - 1 -2.0435844468e+02 4.1769567960e+04 -3.6030498473e+02 1.5594654004e+02 -6.6217441166e+00 -1.5233933303e+02 -2.2388939934e+02 2.2545491767e+01 1.0240000000e+04 8.9623506587e-01 3.1781073676e-01 - 2 -2.0426648020e+02 4.1732495707e+04 -3.6032148086e+02 1.5605500066e+02 -6.6880095474e+00 -1.5233933303e+02 -2.2415430326e+02 2.2860164973e+01 1.0240000000e+04 8.9682106220e-01 3.1798366970e-01 - 3 -2.0435382595e+02 4.1768070340e+04 -3.6052610963e+02 1.5617228368e+02 -6.4641410818e+00 -1.5233933303e+02 -2.2476788935e+02 2.3045253835e+01 1.0240000000e+04 8.9792263628e-01 3.1710611979e-01 - 4 -2.0440432462e+02 4.1788688701e+04 -3.6029219076e+02 1.5588786614e+02 -6.4069709823e+00 -1.5233933303e+02 -2.2450677710e+02 2.2960890357e+01 1.0240000000e+04 8.9761676946e-01 3.1771579319e-01 - 5 -2.0427700014e+02 4.1736633159e+04 -3.5995701617e+02 1.5568001604e+02 -6.5427669780e+00 -1.5233933303e+02 -2.2377836503e+02 2.2703448868e+01 1.0240000000e+04 8.9855417808e-01 3.1802096897e-01 - 6 -2.0435137948e+02 4.1766802777e+04 -3.5996871570e+02 1.5561733622e+02 -6.5210601236e+00 -1.5233933303e+02 -2.2380798026e+02 2.2699657716e+01 1.0240000000e+04 8.9998648105e-01 3.1780124240e-01 - 7 -2.0423592166e+02 4.1719705198e+04 -3.5995710923e+02 1.5572118757e+02 -6.6037175217e+00 -1.5233933303e+02 -2.2340652633e+02 2.2392467663e+01 1.0240000000e+04 8.9986603825e-01 3.1715020074e-01 diff --git a/examples/attic/sc12_qmc/gr3x3x1/ref.s001.dmc.dat b/examples/attic/sc12_qmc/gr3x3x1/ref.s001.dmc.dat deleted file mode 100644 index 1f0ef97e62..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/ref.s001.dmc.dat +++ /dev/null @@ -1,2001 +0,0 @@ -# Index LocalEnergy Variance Weight NumOfWalkers AvgSentWalkers TrialEnergy DiffEff LivingFraction - 0 -2.0446116991e+02 7.5611916352e+00 8.2269366203e+03 8.1920000000e+03 0.0000000000e+00 -2.0419042805e+02 9.8461807436e-01 9.8535156250e-01 - 1 -2.0451182377e+02 7.4650102455e+00 9.0563742998e+03 8.1920000000e+03 0.0000000000e+00 -1.9960913965e+02 9.8478733886e-01 9.9523925781e-01 - 2 -2.0452470480e+02 7.7975234473e+00 9.0266486872e+03 9.0440000000e+03 1.0000000000e+00 -2.0461076726e+02 9.8452817859e-01 9.8020787262e-01 - 3 -2.0457734841e+02 7.6549963463e+00 9.0010951588e+03 9.0130000000e+03 6.6406250000e-01 -2.0462021472e+02 9.8462485662e-01 9.7858648619e-01 - 4 -2.0463169191e+02 7.5883855153e+00 8.9934698140e+03 9.0040000000e+03 6.4843750000e-01 -2.0467185926e+02 9.8427765176e-01 9.8156374944e-01 - 5 -2.0459457708e+02 7.4634499784e+00 8.9764059930e+03 8.9970000000e+03 7.2656250000e-01 -2.0472542503e+02 9.8457479231e-01 9.7865955318e-01 - 6 -2.0460332810e+02 7.5096438805e+00 8.9323325406e+03 8.9470000000e+03 5.7031250000e-01 -2.0468273729e+02 9.8452777751e-01 9.8021683246e-01 - 7 -2.0465629738e+02 7.5739646802e+00 8.8942538379e+03 8.9050000000e+03 6.4843750000e-01 -2.0468678294e+02 9.8501729575e-01 9.8135878720e-01 - 8 -2.0467253184e+02 8.1220165330e+00 8.8864153903e+03 8.9000000000e+03 6.6406250000e-01 -2.0473919059e+02 9.8471360291e-01 9.8224719101e-01 - 9 -2.0464996157e+02 7.4729576049e+00 8.8811755059e+03 8.8970000000e+03 6.4843750000e-01 -2.0475508791e+02 9.8456238806e-01 9.8291558952e-01 - 10 -2.0470345474e+02 7.9301791133e+00 8.8847975526e+03 8.8960000000e+03 5.8593750000e-01 -2.0473240524e+02 9.8466069701e-01 9.8145233813e-01 - 11 -2.0470975190e+02 7.4893705831e+00 8.8785780930e+03 8.8920000000e+03 5.8593750000e-01 -2.0478544867e+02 9.8487950915e-01 9.8268106163e-01 - 12 -2.0472398786e+02 7.7519113644e+00 8.8851356517e+03 8.8980000000e+03 5.9375000000e-01 -2.0479242037e+02 9.8483842401e-01 9.8055742864e-01 - 13 -2.0476390304e+02 7.4860142734e+00 8.8814374339e+03 8.8920000000e+03 6.1718750000e-01 -2.0480598179e+02 9.8456595937e-01 9.8009446694e-01 - 14 -2.0472919911e+02 7.5964212607e+00 8.8466100804e+03 8.8630000000e+03 5.3125000000e-01 -2.0484263028e+02 9.8457885073e-01 9.8296287939e-01 - 15 -2.0476325909e+02 7.7154335749e+00 8.8696816505e+03 8.8810000000e+03 6.2500000000e-01 -2.0480995520e+02 9.8436596126e-01 9.7961941223e-01 - 16 -2.0476663496e+02 7.6376179092e+00 8.8565851714e+03 8.8700000000e+03 5.7812500000e-01 -2.0484277582e+02 9.8471944041e-01 9.8072153326e-01 - 17 -2.0478593477e+02 7.3501166875e+00 8.8502077730e+03 8.8620000000e+03 5.5468750000e-01 -2.0484524937e+02 9.8447796927e-01 9.8070412999e-01 - 18 -2.0480957951e+02 7.4386887770e+00 8.8368628653e+03 8.8470000000e+03 6.0156250000e-01 -2.0486285512e+02 9.8467930559e-01 9.7920198937e-01 - 19 -2.0481283186e+02 7.5637021699e+00 8.8090902516e+03 8.8210000000e+03 5.7812500000e-01 -2.0488355668e+02 9.8450902185e-01 9.8174810112e-01 - 20 -2.0476592518e+02 7.4851527851e+00 8.7836708600e+03 8.8010000000e+03 5.4687500000e-01 -2.0488453915e+02 9.8456731495e-01 9.8113850699e-01 - 21 -2.0477288039e+02 7.5474152346e+00 8.7634600054e+03 8.7760000000e+03 7.2656250000e-01 -2.0483478784e+02 9.8472317124e-01 9.8142661805e-01 - 22 -2.0477234875e+02 7.5654776712e+00 8.7567912555e+03 8.7690000000e+03 6.3281250000e-01 -2.0484094510e+02 9.8489517182e-01 9.8084160109e-01 - 23 -2.0478577714e+02 7.3003909846e+00 8.7730861138e+03 8.7830000000e+03 6.3281250000e-01 -2.0484200872e+02 9.8458294271e-01 9.8053057042e-01 - 24 -2.0480414532e+02 7.3632193995e+00 8.7459472532e+03 8.7560000000e+03 6.0937500000e-01 -2.0485235825e+02 9.8491288134e-01 9.8126998630e-01 - 25 -2.0482570814e+02 7.7425466608e+00 8.7295965475e+03 8.7400000000e+03 5.9375000000e-01 -2.0486889744e+02 9.8475007459e-01 9.7837528604e-01 - 26 -2.0482710206e+02 7.6449640603e+00 8.6708981874e+03 8.6810000000e+03 5.8593750000e-01 -2.0488368680e+02 9.8441993447e-01 9.8133855547e-01 - 27 -2.0486008032e+02 7.6252853347e+00 8.6521763782e+03 8.6590000000e+03 6.0937500000e-01 -2.0488254324e+02 9.8460707730e-01 9.8152211572e-01 - 28 -2.0486734821e+02 8.1049160807e+00 8.6460647432e+03 8.6550000000e+03 6.2500000000e-01 -2.0491505944e+02 9.8471592861e-01 9.8116695552e-01 - 29 -2.0483035411e+02 7.5863689180e+00 8.6339832328e+03 8.6460000000e+03 6.0156250000e-01 -2.0492128693e+02 9.8479043073e-01 9.7825584085e-01 - 30 -2.0485699600e+02 7.4301923927e+00 8.6158541906e+03 8.6210000000e+03 6.3281250000e-01 -2.0488139713e+02 9.8443162480e-01 9.8039670572e-01 - 31 -2.0487143047e+02 7.6892563147e+00 8.5921765516e+03 8.5990000000e+03 6.4062500000e-01 -2.0490548385e+02 9.8464396440e-01 9.8267240377e-01 - 32 -2.0485617980e+02 7.9664581079e+00 8.5934655909e+03 8.6040000000e+03 4.9218750000e-01 -2.0492049962e+02 9.8457003021e-01 9.7966062297e-01 - 33 -2.0481546406e+02 7.4897871815e+00 8.5739102844e+03 8.5850000000e+03 6.0937500000e-01 -2.0490303823e+02 9.8486106610e-01 9.8124635993e-01 - 34 -2.0481190807e+02 7.6810937197e+00 8.5762035635e+03 8.5840000000e+03 5.3125000000e-01 -2.0486220599e+02 9.8504147879e-01 9.8380708295e-01 - 35 -2.0478443154e+02 7.3836452486e+00 8.6134597875e+03 8.6250000000e+03 6.2500000000e-01 -2.0486341496e+02 9.8466433099e-01 9.7843478261e-01 - 36 -2.0483293112e+02 7.4544226887e+00 8.5884684852e+03 8.5920000000e+03 6.7968750000e-01 -2.0483210501e+02 9.8467279080e-01 9.8021415270e-01 - 37 -2.0488125876e+02 7.4144525386e+00 8.5834925227e+03 8.5860000000e+03 6.2500000000e-01 -2.0487990602e+02 9.8466497939e-01 9.8287910552e-01 - 38 -2.0487012680e+02 7.5150137864e+00 8.5887194265e+03 8.5980000000e+03 5.5468750000e-01 -2.0492963031e+02 9.8480798372e-01 9.8511281693e-01 - 39 -2.0487336504e+02 7.4223023226e+00 8.6087169475e+03 8.6180000000e+03 5.9375000000e-01 -2.0492082177e+02 9.8491237963e-01 9.8213042469e-01 - 40 -2.0487263896e+02 7.6901810178e+00 8.6001866295e+03 8.6090000000e+03 5.3906250000e-01 -2.0492301513e+02 9.8485760750e-01 9.8246021605e-01 - 41 -2.0487538331e+02 7.5713730251e+00 8.6079812690e+03 8.6160000000e+03 6.4843750000e-01 -2.0492310183e+02 9.8463739702e-01 9.8096564531e-01 - 42 -2.0485269667e+02 7.7750024088e+00 8.5976142997e+03 8.6080000000e+03 6.5625000000e-01 -2.0492491724e+02 9.8461856081e-01 9.8257434944e-01 - 43 -2.0489373189e+02 7.4947439484e+00 8.6137029306e+03 8.6190000000e+03 6.0156250000e-01 -2.0490350767e+02 9.8443547114e-01 9.8213249797e-01 - 44 -2.0485680944e+02 7.6300400874e+00 8.5915976505e+03 8.6040000000e+03 5.8593750000e-01 -2.0494280104e+02 9.8473401232e-01 9.8117154812e-01 - 45 -2.0486999749e+02 7.6602781084e+00 8.5987031047e+03 8.6060000000e+03 5.9375000000e-01 -2.0490611100e+02 9.8463911474e-01 9.8268649779e-01 - 46 -2.0488214838e+02 7.8465234672e+00 8.6017708992e+03 8.6090000000e+03 5.3125000000e-01 -2.0491964759e+02 9.8446578606e-01 9.8315716111e-01 - 47 -2.0488247808e+02 7.4324985144e+00 8.6350179292e+03 8.6430000000e+03 7.0312500000e-01 -2.0493574006e+02 9.8446755176e-01 9.8264491496e-01 - 48 -2.0490954074e+02 7.9213929499e+00 8.6290666390e+03 8.6370000000e+03 5.8593750000e-01 -2.0493537531e+02 9.8479574690e-01 9.7892786847e-01 - 49 -2.0484185854e+02 7.7890196239e+00 8.5861361759e+03 8.6000000000e+03 5.7812500000e-01 -2.0495814488e+02 9.8461029449e-01 9.8023255814e-01 - 50 -2.0485594547e+02 7.5786916080e+00 8.5856842509e+03 8.5920000000e+03 5.6250000000e-01 -2.0488953201e+02 9.8480670626e-01 9.8207635009e-01 - 51 -2.0487415244e+02 7.6233176936e+00 8.6115050580e+03 8.6170000000e+03 6.5625000000e-01 -2.0490652439e+02 9.8468861810e-01 9.8236045027e-01 - 52 -2.0486640207e+02 7.1552421202e+00 8.6082133126e+03 8.6170000000e+03 5.3125000000e-01 -2.0492473137e+02 9.8487857090e-01 9.8259254961e-01 - 53 -2.0483713590e+02 7.3206488459e+00 8.6088810114e+03 8.6200000000e+03 5.6250000000e-01 -2.0491732909e+02 9.8470076454e-01 9.7923433875e-01 - 54 -2.0488825021e+02 7.4535203388e+00 8.6222912124e+03 8.6250000000e+03 6.9531250000e-01 -2.0488864279e+02 9.8445777236e-01 9.8191304348e-01 - 55 -2.0487348073e+02 7.7603251516e+00 8.6008451013e+03 8.6110000000e+03 5.9375000000e-01 -2.0493813260e+02 9.8446586251e-01 9.8281268145e-01 - 56 -2.0489067507e+02 7.5646356483e+00 8.6226248071e+03 8.6290000000e+03 5.7812500000e-01 -2.0492545128e+02 9.8447201577e-01 9.8168965118e-01 - 57 -2.0486630083e+02 7.4281577567e+00 8.6154972376e+03 8.6260000000e+03 6.3281250000e-01 -2.0494229790e+02 9.8472471446e-01 9.8087178298e-01 - 58 -2.0489215799e+02 8.0501119236e+00 8.6247669260e+03 8.6310000000e+03 5.8593750000e-01 -2.0491850314e+02 9.8472057902e-01 9.8007183409e-01 - 59 -2.0489739842e+02 7.5633728369e+00 8.6085201764e+03 8.6160000000e+03 6.0156250000e-01 -2.0494262086e+02 9.8509529002e-01 9.8038532962e-01 - 60 -2.0492694787e+02 7.5439709186e+00 8.5958421770e+03 8.6010000000e+03 6.4062500000e-01 -2.0494611883e+02 9.8475039999e-01 9.8058365306e-01 - 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68 -2.0486363681e+02 7.6956461819e+00 8.4114696915e+03 8.4170000000e+03 6.2500000000e-01 -2.0490642281e+02 9.8442859764e-01 9.7920874421e-01 - 69 -2.0492898462e+02 8.0995112996e+00 8.3922875599e+03 8.3900000000e+03 6.6406250000e-01 -2.0488751926e+02 9.8454888484e-01 9.8152562574e-01 - 70 -2.0488470322e+02 7.8065751429e+00 8.4087508446e+03 8.4160000000e+03 6.4843750000e-01 -2.0495596121e+02 9.8456651004e-01 9.8027566540e-01 - 71 -2.0490243344e+02 8.0937669442e+00 8.4108929325e+03 8.4140000000e+03 6.0156250000e-01 -2.0491144214e+02 9.8417549060e-01 9.8134062277e-01 - 72 -2.0489117676e+02 7.7480843949e+00 8.3939766259e+03 8.4000000000e+03 5.9375000000e-01 -2.0492750708e+02 9.8468842506e-01 9.8071428571e-01 - 73 -2.0488283858e+02 7.6417012600e+00 8.3926681482e+03 8.3970000000e+03 5.7812500000e-01 -2.0491589319e+02 9.8470591010e-01 9.8046921520e-01 - 74 -2.0490112711e+02 7.6127517137e+00 8.3678726070e+03 8.3700000000e+03 5.7812500000e-01 -2.0490433439e+02 9.8444480226e-01 9.8195937873e-01 - 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1804 -2.0491632836e+02 7.4349223827e+00 8.0433924581e+03 8.0450000000e+03 7.0312500000e-01 -2.0492750800e+02 9.8467889463e-01 9.8483530143e-01 - 1805 -2.0491616714e+02 7.6745071405e+00 8.0871397130e+03 8.0900000000e+03 6.5625000000e-01 -2.0493306600e+02 9.8476301360e-01 9.8454882571e-01 - 1806 -2.0490968194e+02 7.5492843192e+00 8.0907783164e+03 8.0960000000e+03 5.5468750000e-01 -2.0493379023e+02 9.8509884107e-01 9.8295454545e-01 - 1807 -2.0495654406e+02 9.3134037471e+00 8.1172333314e+03 8.1190000000e+03 5.0781250000e-01 -2.0493660988e+02 9.8447204426e-01 9.7906146077e-01 - 1808 -2.0496044791e+02 7.7501778651e+00 8.1100808282e+03 8.1070000000e+03 6.0156250000e-01 -2.0493510976e+02 9.8453197638e-01 9.8199087209e-01 - 1809 -2.0493912400e+02 7.5710353733e+00 8.1231252437e+03 8.1210000000e+03 5.7812500000e-01 -2.0493684162e+02 9.8440282377e-01 9.8066740549e-01 - 1810 -2.0495493760e+02 7.7032120258e+00 8.1288632433e+03 8.1270000000e+03 6.7187500000e-01 -2.0493758888e+02 9.8469995255e-01 9.8129691153e-01 - 1811 -2.0499965031e+02 7.5229433330e+00 8.1389194241e+03 8.1320000000e+03 5.7812500000e-01 -2.0493820017e+02 9.8465754431e-01 9.8327594688e-01 - 1812 -2.0496997814e+02 7.4251078797e+00 8.1447624924e+03 8.1380000000e+03 5.0781250000e-01 -2.0493894320e+02 9.8468229519e-01 9.8328827722e-01 - 1813 -2.0496711902e+02 7.5886350600e+00 8.1431391590e+03 8.1390000000e+03 5.8593750000e-01 -2.0493909766e+02 9.8455050305e-01 9.8120162182e-01 - 1814 -2.0496637228e+02 7.5593052057e+00 8.1381184427e+03 8.1340000000e+03 5.2343750000e-01 -2.0493849737e+02 9.8433015194e-01 9.8143594787e-01 - 1815 -2.0492748809e+02 7.5323338899e+00 8.1490214961e+03 8.1480000000e+03 5.5468750000e-01 -2.0494022961e+02 9.8444571840e-01 9.8146784487e-01 - 1816 -2.0493307603e+02 7.5890042515e+00 8.1376104838e+03 8.1390000000e+03 5.9375000000e-01 -2.0493913653e+02 9.8462274832e-01 9.8120162182e-01 - 1817 -2.0499596923e+02 7.7497091128e+00 8.1340103101e+03 8.1300000000e+03 5.2343750000e-01 -2.0493801956e+02 9.8464756604e-01 9.8327183272e-01 - 1818 -2.0499053423e+02 7.7016660943e+00 8.1507542915e+03 8.1420000000e+03 5.7031250000e-01 -2.0493948719e+02 9.8452701163e-01 9.8255956767e-01 - 1819 -2.0494652663e+02 7.7215602720e+00 8.1408517632e+03 8.1370000000e+03 5.7031250000e-01 -2.0493890220e+02 9.8427431990e-01 9.8328622342e-01 - 1820 -2.0499258595e+02 7.8857221240e+00 8.1592969630e+03 8.1550000000e+03 5.6250000000e-01 -2.0494113798e+02 9.8450630493e-01 9.8283261803e-01 - 1821 -2.0498296557e+02 7.5067693536e+00 8.1973082059e+03 8.1910000000e+03 6.0156250000e-01 -2.0494554323e+02 9.8444366808e-01 9.8058845074e-01 - 1822 -2.0494808485e+02 7.4855449695e+00 8.1895422814e+03 8.1860000000e+03 6.3281250000e-01 -2.0494495987e+02 9.8485108886e-01 9.7984363548e-01 - 1823 -2.0494567768e+02 7.3932186769e+00 8.1585705155e+03 8.1570000000e+03 5.2343750000e-01 -2.0494143257e+02 9.8475443310e-01 9.7915900454e-01 - 1824 -2.0495971579e+02 7.4803596668e+00 8.1621357696e+03 8.1590000000e+03 6.1718750000e-01 -2.0494167911e+02 9.8466529180e-01 9.7940924133e-01 - 1825 -2.0495365574e+02 7.5256767406e+00 8.1518089831e+03 8.1490000000e+03 6.4843750000e-01 -2.0494045269e+02 9.8434498898e-01 9.8208369125e-01 - 1826 -2.0493608383e+02 7.1844311751e+00 8.1495072347e+03 8.1490000000e+03 5.4687500000e-01 -2.0494046081e+02 9.8443701879e-01 9.8245183458e-01 - 1827 -2.0497111144e+02 7.4688421636e+00 8.1384212168e+03 8.1370000000e+03 5.3906250000e-01 -2.0493899174e+02 9.8494316234e-01 9.8082831510e-01 - 1828 -2.0494552856e+02 7.5770651509e+00 8.1283208800e+03 8.1250000000e+03 5.3125000000e-01 -2.0493751032e+02 9.8457090252e-01 9.8510769231e-01 - 1829 -2.0492097017e+02 7.4705130190e+00 8.1367522401e+03 8.1390000000e+03 4.8437500000e-01 -2.0493924660e+02 9.8476741805e-01 9.8083302617e-01 - 1830 -2.0488155850e+02 7.4348776554e+00 8.1034721919e+03 8.1100000000e+03 6.0156250000e-01 -2.0493567703e+02 9.8458755925e-01 9.7866831073e-01 - 1831 -2.0494965661e+02 7.5397003049e+00 8.0891354511e+03 8.0910000000e+03 6.6406250000e-01 -2.0493331718e+02 9.8460428136e-01 9.8109010011e-01 - 1832 -2.0495994208e+02 7.8315643549e+00 8.0953132524e+03 8.0920000000e+03 5.7812500000e-01 -2.0493340372e+02 9.8480024513e-01 9.8022738507e-01 - 1833 -2.0499025422e+02 7.4131076769e+00 8.0971372512e+03 8.0900000000e+03 5.4687500000e-01 -2.0493315883e+02 9.8481239751e-01 9.8368355995e-01 - 1834 -2.0497277456e+02 7.5707439861e+00 8.1094589385e+03 8.1030000000e+03 5.6250000000e-01 -2.0493477268e+02 9.8462656910e-01 9.8383314822e-01 - 1835 -2.0499779747e+02 7.9195707124e+00 8.1246049564e+03 8.1180000000e+03 6.3281250000e-01 -2.0493664782e+02 9.8442803738e-01 9.8312392215e-01 - 1836 -2.0496679390e+02 7.5102394271e+00 8.1369703251e+03 8.1300000000e+03 5.9375000000e-01 -2.0493814051e+02 9.8472474204e-01 9.8327183272e-01 - 1837 -2.0494577028e+02 7.5893484883e+00 8.1501085762e+03 8.1480000000e+03 6.0156250000e-01 -2.0494038205e+02 9.8426886470e-01 9.8330878743e-01 - 1838 -2.0491246901e+02 7.3924216138e+00 8.1694998558e+03 8.1720000000e+03 6.3281250000e-01 -2.0494333533e+02 9.8435973912e-01 9.8139990210e-01 - 1839 -2.0492701377e+02 7.6470371174e+00 8.1676210319e+03 8.1710000000e+03 5.3125000000e-01 -2.0494321295e+02 9.8426570768e-01 9.8103047363e-01 - 1840 -2.0494071696e+02 7.5909269375e+00 8.1636100870e+03 8.1650000000e+03 6.0156250000e-01 -2.0494245923e+02 9.8476649482e-01 9.7991426822e-01 - 1841 -2.0487776303e+02 7.4911585299e+00 8.1452970929e+03 8.1500000000e+03 5.7812500000e-01 -2.0494060966e+02 9.8451903256e-01 9.8000000000e-01 - 1842 -2.0497794296e+02 7.9556288469e+00 8.1459980573e+03 8.1470000000e+03 6.3281250000e-01 -2.0494023861e+02 9.8454587849e-01 9.8244752670e-01 - 1843 -2.0499088034e+02 7.3919950557e+00 8.1352011385e+03 8.1290000000e+03 5.7812500000e-01 -2.0493798776e+02 9.8433386515e-01 9.8376184032e-01 - 1844 -2.0499038635e+02 7.8357030487e+00 8.1540489559e+03 8.1460000000e+03 5.1562500000e-01 -2.0494009533e+02 9.8450431375e-01 9.7986741959e-01 - 1845 -2.0497403485e+02 7.6747148752e+00 8.1295006968e+03 8.1220000000e+03 6.1718750000e-01 -2.0493717063e+02 9.8447139796e-01 9.8066978577e-01 - 1846 -2.0495347602e+02 7.5077466519e+00 8.1637063892e+03 8.1590000000e+03 6.3281250000e-01 -2.0494174138e+02 9.8455420524e-01 9.8492462312e-01 - 1847 -2.0491812726e+02 7.7072772889e+00 8.1637000200e+03 8.1660000000e+03 4.8437500000e-01 -2.0494261513e+02 9.8468130616e-01 9.7893705609e-01 - 1848 -2.0493025033e+02 7.5854193773e+00 8.1408038721e+03 8.1430000000e+03 6.0937500000e-01 -2.0493979900e+02 9.8478075027e-01 9.8121085595e-01 - 1849 -2.0493766056e+02 7.2020130345e+00 8.1416960555e+03 8.1420000000e+03 6.0156250000e-01 -2.0493966036e+02 9.8458224727e-01 9.8231392778e-01 - 1850 -2.0497553111e+02 7.5425062824e+00 8.1590352840e+03 8.1570000000e+03 5.8593750000e-01 -2.0494149209e+02 9.8467005114e-01 9.8344979772e-01 - 1851 -2.0494607433e+02 7.5384993401e+00 8.1636113300e+03 8.1610000000e+03 5.1562500000e-01 -2.0494197771e+02 9.8443345933e-01 9.8112976351e-01 - 1852 -2.0500942343e+02 7.6647358919e+00 8.1795495709e+03 8.1730000000e+03 5.9375000000e-01 -2.0494346403e+02 9.8445987446e-01 9.8348219748e-01 - 1853 -2.0501893184e+02 7.8330476313e+00 8.2028616317e+03 8.1920000000e+03 5.7812500000e-01 -2.0494578622e+02 9.8459010436e-01 9.8107910156e-01 - 1854 -2.0497763367e+02 7.5905651911e+00 8.1985222650e+03 8.1900000000e+03 6.0937500000e-01 -2.0494557833e+02 9.8457328626e-01 9.8241758242e-01 - 1855 -2.0493116320e+02 7.6543153763e+00 8.2143329484e+03 8.2130000000e+03 5.9375000000e-01 -2.0494842436e+02 9.8470617642e-01 9.8246682089e-01 - 1856 -2.0492791044e+02 7.5100362735e+00 8.2214871518e+03 8.2240000000e+03 6.1718750000e-01 -2.0494978089e+02 9.8467482975e-01 9.7750486381e-01 - 1857 -2.0497475934e+02 7.4726416747e+00 8.1891015518e+03 8.1870000000e+03 6.8750000000e-01 -2.0494526334e+02 9.8459533200e-01 9.8118969097e-01 - 1858 -2.0490664628e+02 7.8617695398e+00 8.1738360058e+03 8.1750000000e+03 6.1718750000e-01 -2.0494378631e+02 9.8444994786e-01 9.8018348624e-01 - 1859 -2.0490992289e+02 7.7130624614e+00 8.1703676117e+03 8.1750000000e+03 5.7812500000e-01 -2.0494380273e+02 9.8493043337e-01 9.8165137615e-01 - 1860 -2.0493226788e+02 7.7336999404e+00 8.1705893082e+03 8.1740000000e+03 6.0156250000e-01 -2.0494365811e+02 9.8442367428e-01 9.7969170541e-01 - 1861 -2.0490118613e+02 7.5725698717e+00 8.1506797544e+03 8.1540000000e+03 6.7187500000e-01 -2.0494118792e+02 9.8466329560e-01 9.8160412068e-01 - 1862 -2.0495234857e+02 7.6631956273e+00 8.1741172001e+03 8.1760000000e+03 6.4062500000e-01 -2.0494387465e+02 9.8435207919e-01 9.7810665362e-01 - 1863 -2.0499168707e+02 7.6661267760e+00 8.1603629252e+03 8.1540000000e+03 7.2656250000e-01 -2.0494115490e+02 9.8451987924e-01 9.8344370861e-01 - 1864 -2.0493868022e+02 7.6751398013e+00 8.1799699284e+03 8.1770000000e+03 5.7031250000e-01 -2.0494397534e+02 9.8460082745e-01 9.8153356977e-01 - 1865 -2.0496982254e+02 7.8799008243e+00 8.1699742431e+03 8.1690000000e+03 6.2500000000e-01 -2.0494302250e+02 9.8463741637e-01 9.8322928143e-01 - 1866 -2.0490193084e+02 7.2824883305e+00 8.1733602649e+03 8.1750000000e+03 5.1562500000e-01 -2.0494375267e+02 9.8462227987e-01 9.8470948012e-01 - 1867 -2.0494932420e+02 7.4640146851e+00 8.2149734044e+03 8.2190000000e+03 6.3281250000e-01 -2.0494913407e+02 9.8468023524e-01 9.8199294318e-01 - 1868 -2.0490766045e+02 7.5010494648e+00 8.2314444417e+03 8.2350000000e+03 6.3281250000e-01 -2.0495105405e+02 9.8430978462e-01 9.8214936248e-01 - 1869 -2.0494574106e+02 7.5662517534e+00 8.2371162210e+03 8.2420000000e+03 5.4687500000e-01 -2.0495190570e+02 9.8465436937e-01 9.8058723611e-01 - 1870 -2.0497148561e+02 7.6473258814e+00 8.2525045423e+03 8.2500000000e+03 6.3281250000e-01 -2.0495285431e+02 9.8481541890e-01 9.8266666667e-01 - 1871 -2.0491574058e+02 7.4751963358e+00 8.2566684761e+03 8.2590000000e+03 6.2500000000e-01 -2.0495394459e+02 9.8486669476e-01 9.8329095532e-01 - 1872 -2.0493313513e+02 7.9103017844e+00 8.2485434741e+03 8.2540000000e+03 5.6250000000e-01 -2.0495335351e+02 9.8453886872e-01 9.8158468621e-01 - 1873 -2.0496108807e+02 7.5012846685e+00 8.2422023876e+03 8.2430000000e+03 5.5468750000e-01 -2.0495200297e+02 9.8433923064e-01 9.7974038578e-01 - 1874 -2.0497799332e+02 7.6048404666e+00 8.2374390375e+03 8.2340000000e+03 6.5625000000e-01 -2.0495090340e+02 9.8472249963e-01 9.8348311878e-01 - 1875 -2.0496644671e+02 7.8766905216e+00 8.2536972361e+03 8.2520000000e+03 6.1718750000e-01 -2.0495309569e+02 9.8456231432e-01 9.8291323316e-01 - 1876 -2.0491377021e+02 7.7721214910e+00 8.2611837626e+03 8.2640000000e+03 5.8593750000e-01 -2.0495456695e+02 9.8460865542e-01 9.8354307841e-01 - 1877 -2.0490183090e+02 7.6467162903e+00 8.2610275023e+03 8.2700000000e+03 6.1718750000e-01 -2.0495530434e+02 9.8456690120e-01 9.8089480048e-01 - 1878 -2.0489885259e+02 7.3500465807e+00 8.2439849834e+03 8.2520000000e+03 6.7187500000e-01 -2.0495310740e+02 9.8466014018e-01 9.7842947164e-01 - 1879 -2.0496043109e+02 7.5844858217e+00 8.2175616065e+03 8.2200000000e+03 6.7968750000e-01 -2.0494919729e+02 9.8468603871e-01 9.8077858881e-01 - 1880 -2.0498323553e+02 7.5289297059e+00 8.2100630201e+03 8.2060000000e+03 6.3281250000e-01 -2.0494746631e+02 9.8461190781e-01 9.8233000244e-01 - 1881 -2.0495217612e+02 7.6476505936e+00 8.2135910277e+03 8.2110000000e+03 5.5468750000e-01 -2.0494808367e+02 9.8446798160e-01 9.8258433808e-01 - 1882 -2.0490326982e+02 7.6100140426e+00 8.2052578055e+03 8.2090000000e+03 6.0937500000e-01 -2.0494786109e+02 9.8469221258e-01 9.8050919722e-01 - 1883 -2.0497963283e+02 7.6951989801e+00 8.1949151473e+03 8.1960000000e+03 6.4843750000e-01 -2.0494627979e+02 9.8439122303e-01 9.8023426061e-01 - 1884 -2.0497454944e+02 7.7366698027e+00 8.1913994143e+03 8.1860000000e+03 6.3281250000e-01 -2.0494503510e+02 9.8477031434e-01 9.8314194967e-01 - 1885 -2.0499889610e+02 7.4932540245e+00 8.2063197801e+03 8.2000000000e+03 5.3125000000e-01 -2.0494676285e+02 9.8453802365e-01 9.8195121951e-01 - 1886 -2.0498692828e+02 7.5283287720e+00 8.2014824345e+03 8.1940000000e+03 5.5468750000e-01 -2.0494604698e+02 9.8476770255e-01 9.8437881377e-01 - 1887 -2.0491649282e+02 7.6372022723e+00 8.2276467614e+03 8.2280000000e+03 5.9375000000e-01 -2.0495021749e+02 9.8458633276e-01 9.8274185707e-01 - 1888 -2.0492627217e+02 7.4967523936e+00 8.2247935674e+03 8.2300000000e+03 5.0781250000e-01 -2.0495048351e+02 9.8439113227e-01 9.7970838396e-01 - 1889 -2.0494473502e+02 7.5773807695e+00 8.1754329791e+03 8.1770000000e+03 6.4062500000e-01 -2.0494400642e+02 9.8440448289e-01 9.8483551425e-01 - 1890 -2.0494997864e+02 7.5815803439e+00 8.2024894991e+03 8.2030000000e+03 5.7031250000e-01 -2.0494717009e+02 9.8446826130e-01 9.8171400707e-01 - 1891 -2.0497544368e+02 7.5711499301e+00 8.2031020162e+03 8.2010000000e+03 6.3281250000e-01 -2.0494692564e+02 9.8434174220e-01 9.8341665651e-01 - 1892 -2.0497858413e+02 7.4902911381e+00 8.2189027735e+03 8.2140000000e+03 5.7812500000e-01 -2.0494851187e+02 9.8465472163e-01 9.8125152179e-01 - 1893 -2.0492666072e+02 7.6031584899e+00 8.1899432049e+03 8.1890000000e+03 5.7031250000e-01 -2.0494548017e+02 9.8442392495e-01 9.8021736476e-01 - 1894 -2.0488769693e+02 7.3089843960e+00 8.1654324773e+03 8.1710000000e+03 6.1718750000e-01 -2.0494329792e+02 9.8471371625e-01 9.8323338637e-01 - 1895 -2.0492156827e+02 7.3230533875e+00 8.1681552360e+03 8.1750000000e+03 6.0937500000e-01 -2.0494377664e+02 9.8458525733e-01 9.8152905199e-01 - 1896 -2.0491293974e+02 7.4930605826e+00 8.1651588487e+03 8.1690000000e+03 5.7812500000e-01 -2.0494301005e+02 9.8471922079e-01 9.8029134533e-01 - 1897 -2.0493193180e+02 7.5837565738e+00 8.1443556757e+03 8.1470000000e+03 5.8593750000e-01 -2.0494029981e+02 9.8474075583e-01 9.8183380385e-01 - 1898 -2.0489916751e+02 7.5565025010e+00 8.1417607927e+03 8.1450000000e+03 5.3906250000e-01 -2.0494003601e+02 9.8455547442e-01 9.8305709024e-01 - 1899 -2.0491516863e+02 7.3221976972e+00 8.1472028643e+03 8.1530000000e+03 5.0781250000e-01 -2.0494101002e+02 9.8475604286e-01 9.8111124739e-01 - 1900 -2.0493108298e+02 8.6682443676e+00 8.1612803298e+03 8.1640000000e+03 6.3281250000e-01 -2.0494233241e+02 9.8465273793e-01 9.8346398824e-01 - 1901 -2.0487517252e+02 7.3042784201e+00 8.1714223626e+03 8.1780000000e+03 6.2500000000e-01 -2.0494402881e+02 9.8465484311e-01 9.8141354854e-01 - 1902 -2.0491956864e+02 7.8154716193e+00 8.1552935858e+03 8.1630000000e+03 6.1718750000e-01 -2.0494218480e+02 9.8457035978e-01 9.8333945853e-01 - 1903 -2.0487152940e+02 7.4623272172e+00 8.1550224420e+03 8.1630000000e+03 5.7812500000e-01 -2.0494214566e+02 9.8445061300e-01 9.8199191474e-01 - 1904 -2.0491524270e+02 7.6620987634e+00 8.1471112747e+03 8.1550000000e+03 5.4687500000e-01 -2.0494115067e+02 9.8434614097e-01 9.8221949724e-01 - 1905 -2.0489935814e+02 7.5936777468e+00 8.1469697961e+03 8.1520000000e+03 5.3906250000e-01 -2.0494074165e+02 9.8498299121e-01 9.8356231600e-01 - 1906 -2.0498284289e+02 7.6239974309e+00 8.1760907623e+03 8.1770000000e+03 5.6250000000e-01 -2.0494378686e+02 9.8439026690e-01 9.8361257185e-01 - 1907 -2.0492891508e+02 7.4433260524e+00 8.1814027156e+03 8.1800000000e+03 5.5468750000e-01 -2.0494412808e+02 9.8466940288e-01 9.8166259169e-01 - 1908 -2.0494635480e+02 7.9833731027e+00 8.1594390379e+03 8.1610000000e+03 5.7031250000e-01 -2.0494182324e+02 9.8469996616e-01 9.8112976351e-01 - 1909 -2.0495150062e+02 7.7235854680e+00 8.1685057389e+03 8.1670000000e+03 6.4843750000e-01 -2.0494254894e+02 9.8508532609e-01 9.8236806661e-01 - 1910 -2.0496000056e+02 7.3535829919e+00 8.1915595797e+03 8.1900000000e+03 5.7812500000e-01 -2.0494536161e+02 9.8455865305e-01 9.8205128205e-01 - 1911 -2.0495220471e+02 7.7710696711e+00 8.2077913094e+03 8.2060000000e+03 6.4062500000e-01 -2.0494731656e+02 9.8469486693e-01 9.8135510602e-01 - 1912 -2.0497973451e+02 7.5277661482e+00 8.2046209989e+03 8.2010000000e+03 5.8593750000e-01 -2.0494671501e+02 9.8465691106e-01 9.8109986587e-01 - 1913 -2.0499636750e+02 7.6715494922e+00 8.2137231569e+03 8.2070000000e+03 6.4062500000e-01 -2.0494744999e+02 9.8455305304e-01 9.8196661387e-01 - 1914 -2.0492305471e+02 7.4547912462e+00 8.2078045005e+03 8.2060000000e+03 4.9218750000e-01 -2.0494734694e+02 9.8477404512e-01 9.8208627833e-01 - 1915 -2.0496124045e+02 7.7093591791e+00 8.2222309824e+03 8.2230000000e+03 6.0937500000e-01 -2.0494944440e+02 9.8440304124e-01 9.8139365195e-01 - 1916 -2.0499938188e+02 9.1195428047e+00 8.2305244421e+03 8.2260000000e+03 6.5625000000e-01 -2.0494979671e+02 9.8446984637e-01 9.8261609531e-01 - 1917 -2.0501364023e+02 9.2611817785e+00 8.2696491935e+03 8.2600000000e+03 5.9375000000e-01 -2.0495393001e+02 9.8450202298e-01 9.8196125908e-01 - 1918 -2.0497551685e+02 7.5254957246e+00 8.2904058287e+03 8.2830000000e+03 6.1718750000e-01 -2.0495674019e+02 9.8469576167e-01 9.8273572377e-01 - 1919 -2.0494856372e+02 7.4370864575e+00 8.2839560429e+03 8.2840000000e+03 4.8437500000e-01 -2.0495689827e+02 9.8459593678e-01 9.8165137615e-01 - 1920 -2.0490213555e+02 7.4706508161e+00 8.2663198134e+03 8.2720000000e+03 6.3281250000e-01 -2.0495546501e+02 9.8497424523e-01 9.8222920696e-01 - 1921 -2.0491848768e+02 7.7146865050e+00 8.2758767447e+03 8.2840000000e+03 6.0156250000e-01 -2.0495691618e+02 9.8449923369e-01 9.7935779817e-01 - 1922 -2.0490118756e+02 7.5009494951e+00 8.2558230034e+03 8.2620000000e+03 6.7968750000e-01 -2.0495423299e+02 9.8425166579e-01 9.7954490438e-01 - 1923 -2.0496325251e+02 7.6677561573e+00 8.2478230157e+03 8.2510000000e+03 5.0781250000e-01 -2.0495288577e+02 9.8467691816e-01 9.8242637256e-01 - 1924 -2.0491672103e+02 7.2692583894e+00 8.2521925069e+03 8.2540000000e+03 5.6250000000e-01 -2.0495322488e+02 9.8476739110e-01 9.8073661255e-01 - 1925 -2.0492351812e+02 7.5235306150e+00 8.2463219542e+03 8.2510000000e+03 5.9375000000e-01 -2.0495287098e+02 9.8492727547e-01 9.8060841110e-01 - 1926 -2.0490587699e+02 7.4744941959e+00 8.2411157805e+03 8.2470000000e+03 6.3281250000e-01 -2.0495237021e+02 9.8463886977e-01 9.8156905541e-01 - 1927 -2.0496147265e+02 7.5772060948e+00 8.2549343801e+03 8.2580000000e+03 5.7812500000e-01 -2.0495369101e+02 9.8464201000e-01 9.8062484863e-01 - 1928 -2.0491797344e+02 7.5016465846e+00 8.2522099754e+03 8.2540000000e+03 5.8593750000e-01 -2.0495318474e+02 9.8452862384e-01 9.8146353283e-01 - 1929 -2.0494234194e+02 7.5420823451e+00 8.2531647828e+03 8.2570000000e+03 6.3281250000e-01 -2.0495355679e+02 9.8453736209e-01 9.8292357999e-01 - 1930 -2.0494548180e+02 7.6461986723e+00 8.2305437101e+03 8.2330000000e+03 5.6250000000e-01 -2.0495063081e+02 9.8468846789e-01 9.8020162760e-01 - 1931 -2.0492978085e+02 7.7980339455e+00 8.2182449888e+03 8.2200000000e+03 5.0781250000e-01 -2.0494904875e+02 9.8458755824e-01 9.8211678832e-01 - 1932 -2.0498012091e+02 7.6886274539e+00 8.2189450848e+03 8.2180000000e+03 5.3906250000e-01 -2.0494880533e+02 9.8470551461e-01 9.8332927720e-01 - 1933 -2.0490747303e+02 7.8389855736e+00 8.2193125049e+03 8.2210000000e+03 5.0000000000e-01 -2.0494916166e+02 9.8483100610e-01 9.8248388274e-01 - 1934 -2.0489270670e+02 7.4256640919e+00 8.2501491561e+03 8.2580000000e+03 6.6406250000e-01 -2.0495367104e+02 9.8445651655e-01 9.8135141681e-01 - 1935 -2.0493261053e+02 7.5090438606e+00 8.2408998768e+03 8.2480000000e+03 6.4843750000e-01 -2.0495243856e+02 9.8467079681e-01 9.8120756547e-01 - 1936 -2.0498532007e+02 7.7365951297e+00 8.2420489685e+03 8.2410000000e+03 6.4062500000e-01 -2.0495156068e+02 9.8431373292e-01 9.8179832545e-01 - 1937 -2.0502813658e+02 7.8744506178e+00 8.2630994091e+03 8.2540000000e+03 6.5625000000e-01 -2.0495312985e+02 9.8477074799e-01 9.8182699297e-01 - 1938 -2.0503054061e+02 7.6109045425e+00 8.2689531552e+03 8.2570000000e+03 5.7812500000e-01 -2.0495351486e+02 9.8473013945e-01 9.8268136127e-01 - 1939 -2.0499978100e+02 7.7198020113e+00 8.2875930209e+03 8.2780000000e+03 6.6406250000e-01 -2.0495609980e+02 9.8442416602e-01 9.8393331723e-01 - 1940 -2.0495544576e+02 7.5633990648e+00 8.3108929848e+03 8.3080000000e+03 5.7031250000e-01 -2.0495976345e+02 9.8451327170e-01 9.8375060183e-01 - 1941 -2.0493692116e+02 7.3024491067e+00 8.3258263112e+03 8.3290000000e+03 6.0937500000e-01 -2.0496231732e+02 9.8454319463e-01 9.8127026054e-01 - 1942 -2.0497415883e+02 7.5732907113e+00 8.3366380894e+03 8.3380000000e+03 5.6250000000e-01 -2.0496340257e+02 9.8462759646e-01 9.7877188774e-01 - 1943 -2.0498692701e+02 8.2296138534e+00 8.3156938637e+03 8.3120000000e+03 6.0937500000e-01 -2.0496027466e+02 9.8444286096e-01 9.8159287777e-01 - 1944 -2.0500403028e+02 7.9025769369e+00 8.3189031112e+03 8.3130000000e+03 6.0156250000e-01 -2.0496041038e+02 9.8454230785e-01 9.8291832070e-01 - 1945 -2.0499688653e+02 7.9357823828e+00 8.3303196366e+03 8.3240000000e+03 5.7031250000e-01 -2.0496175505e+02 9.8485654075e-01 9.8125901009e-01 - 1946 -2.0497448002e+02 7.4756570325e+00 8.3525426153e+03 8.3480000000e+03 6.1718750000e-01 -2.0496466569e+02 9.8423043641e-01 9.8382846191e-01 - 1947 -2.0494288999e+02 7.1322798675e+00 8.3743082481e+03 8.3760000000e+03 6.1718750000e-01 -2.0496804183e+02 9.8449055167e-01 9.7791308500e-01 - 1948 -2.0490653336e+02 7.5141416809e+00 8.3360760177e+03 8.3410000000e+03 6.2500000000e-01 -2.0496386998e+02 9.8439436891e-01 9.8117731687e-01 - 1949 -2.0496903988e+02 7.3766855724e+00 8.3290322118e+03 8.3330000000e+03 6.0937500000e-01 -2.0496290880e+02 9.8478895159e-01 9.8127925117e-01 - 1950 -2.0501625006e+02 7.5819125867e+00 8.3198707799e+03 8.3150000000e+03 6.4062500000e-01 -2.0496072513e+02 9.8430581581e-01 9.8244137102e-01 - 1951 -2.0500771900e+02 7.8003988733e+00 8.3547113934e+03 8.3460000000e+03 6.4062500000e-01 -2.0496445894e+02 9.8492909857e-01 9.8370476875e-01 - 1952 -2.0496736083e+02 7.5548759974e+00 8.3850196193e+03 8.3820000000e+03 5.7812500000e-01 -2.0496880113e+02 9.8469444814e-01 9.8031496063e-01 - 1953 -2.0498210623e+02 9.2311071373e+00 8.3690951753e+03 8.3680000000e+03 6.2500000000e-01 -2.0496716287e+02 9.8463440660e-01 9.7980401530e-01 - 1954 -2.0494742587e+02 7.5296161829e+00 8.3423324005e+03 8.3420000000e+03 7.0312500000e-01 -2.0496406253e+02 9.8440686835e-01 9.8201870055e-01 - 1955 -2.0490351287e+02 7.3321286335e+00 8.3264406558e+03 8.3320000000e+03 5.8593750000e-01 -2.0496288256e+02 9.8446422451e-01 9.8151704273e-01 - 1956 -2.0492825359e+02 7.8004635563e+00 8.3143126510e+03 8.3220000000e+03 6.4062500000e-01 -2.0496168245e+02 9.8432211563e-01 9.8029319875e-01 - 1957 -2.0496119018e+02 7.3433562498e+00 8.3114306206e+03 8.3130000000e+03 6.6406250000e-01 -2.0496057755e+02 9.8436617207e-01 9.8135450499e-01 - 1958 -2.0493935794e+02 8.2764862942e+00 8.3062933229e+03 8.3080000000e+03 6.0156250000e-01 -2.0495996640e+02 9.8456350303e-01 9.8038035628e-01 - 1959 -2.0493232303e+02 7.6428345991e+00 8.2909004710e+03 8.2940000000e+03 5.9375000000e-01 -2.0495828807e+02 9.8451984126e-01 9.8010610080e-01 - 1960 -2.0493318931e+02 8.1119299584e+00 8.2784060419e+03 8.2820000000e+03 6.3281250000e-01 -2.0495683667e+02 9.8435621006e-01 9.7995653224e-01 - 1961 -2.0496937150e+02 7.8904302637e+00 8.2740167469e+03 8.2750000000e+03 6.2500000000e-01 -2.0495598381e+02 9.8461337724e-01 9.8247734139e-01 - 1962 -2.0490974126e+02 7.8000285410e+00 8.2782177930e+03 8.2810000000e+03 6.1718750000e-01 -2.0495670179e+02 9.8427644537e-01 9.7971259510e-01 - 1963 -2.0488720217e+02 8.0807500653e+00 8.2739657779e+03 8.2830000000e+03 6.3281250000e-01 -2.0495695588e+02 9.8477305051e-01 9.8068332730e-01 - 1964 -2.0487169606e+02 7.5326323240e+00 8.2787278604e+03 8.2910000000e+03 5.7031250000e-01 -2.0495790184e+02 9.8456040991e-01 9.7997828971e-01 - 1965 -2.0491136195e+02 7.8059717208e+00 8.2338549936e+03 8.2440000000e+03 5.5468750000e-01 -2.0495218545e+02 9.8454822706e-01 9.8277535177e-01 - 1966 -2.0490966578e+02 7.4094279768e+00 8.2470886882e+03 8.2550000000e+03 5.4687500000e-01 -2.0495347912e+02 9.8456320425e-01 9.7674136887e-01 - 1967 -2.0492266176e+02 7.4150416526e+00 8.2221005060e+03 8.2260000000e+03 6.1718750000e-01 -2.0494994146e+02 9.8430238116e-01 9.7945538536e-01 - 1968 -2.0495595569e+02 7.4168735050e+00 8.1977105148e+03 8.1980000000e+03 5.9375000000e-01 -2.0494651247e+02 9.8503676032e-01 9.8158087338e-01 - 1969 -2.0491131876e+02 7.5588428077e+00 8.2073685268e+03 8.2090000000e+03 5.6250000000e-01 -2.0494784099e+02 9.8462787427e-01 9.8221464247e-01 - 1970 -2.0490732438e+02 7.4832247317e+00 8.1920066126e+03 8.1980000000e+03 5.7031250000e-01 -2.0494650555e+02 9.8465797175e-01 9.7914125396e-01 - 1971 -2.0494367632e+02 7.5509857125e+00 8.1721600566e+03 8.1740000000e+03 6.1718750000e-01 -2.0494355529e+02 9.8448163404e-01 9.8030340103e-01 - 1972 -2.0496902037e+02 7.8789366093e+00 8.1642903441e+03 8.1620000000e+03 6.4062500000e-01 -2.0494206562e+02 9.8471352976e-01 9.7978436658e-01 - 1973 -2.0496583434e+02 7.6292660371e+00 8.1413404341e+03 8.1370000000e+03 5.1562500000e-01 -2.0493899684e+02 9.8478307237e-01 9.8279464176e-01 - 1974 -2.0495371723e+02 7.4555537802e+00 8.1527913033e+03 8.1500000000e+03 6.1718750000e-01 -2.0494060563e+02 9.8443596166e-01 9.8184049080e-01 - 1975 -2.0494598655e+02 7.6797927823e+00 8.1466344180e+03 8.1450000000e+03 6.0937500000e-01 -2.0494000266e+02 9.8446186485e-01 9.8121546961e-01 - 1976 -2.0495233591e+02 7.6371061926e+00 8.1339223907e+03 8.1320000000e+03 5.3906250000e-01 -2.0493840956e+02 9.8446102973e-01 9.7909493360e-01 - 1977 -2.0490865292e+02 7.3008721392e+00 8.1030932269e+03 8.1030000000e+03 5.3125000000e-01 -2.0493483715e+02 9.8447854052e-01 9.8259903739e-01 - 1978 -2.0491458121e+02 7.1235276901e+00 8.1164257353e+03 8.1200000000e+03 6.0156250000e-01 -2.0493693644e+02 9.8450769383e-01 9.8054187192e-01 - 1979 -2.0490768675e+02 7.9294223588e+00 8.0908607430e+03 8.0940000000e+03 5.3906250000e-01 -2.0493370958e+02 9.8438469805e-01 9.7899678774e-01 - 1980 -2.0488532050e+02 7.2866632000e+00 8.0484442734e+03 8.0530000000e+03 6.2500000000e-01 -2.0492861465e+02 9.8445020448e-01 9.8174593319e-01 - 1981 -2.0494154015e+02 7.3535529839e+00 8.0542152641e+03 8.0560000000e+03 5.7031250000e-01 -2.0492896689e+02 9.8456719387e-01 9.8224925521e-01 - 1982 -2.0494739315e+02 7.4869958707e+00 8.0526047683e+03 8.0500000000e+03 6.1718750000e-01 -2.0492818974e+02 9.8470447342e-01 9.8347826087e-01 - 1983 -2.0498213782e+02 7.5432121378e+00 8.0968391825e+03 8.0910000000e+03 6.0156250000e-01 -2.0493326778e+02 9.8435353383e-01 9.8393276480e-01 - 1984 -2.0493630677e+02 7.5955600443e+00 8.1204166650e+03 8.1170000000e+03 5.3906250000e-01 -2.0493647699e+02 9.8448420295e-01 9.8225945546e-01 - 1985 -2.0494570099e+02 7.4365958631e+00 8.1111035599e+03 8.1110000000e+03 5.6250000000e-01 -2.0493575687e+02 9.8462988812e-01 9.7953396622e-01 - 1986 -2.0498273453e+02 7.5892846783e+00 8.1269728994e+03 8.1210000000e+03 6.2500000000e-01 -2.0493698403e+02 9.8455697436e-01 9.8399211920e-01 - 1987 -2.0498945055e+02 7.7822348780e+00 8.1563427616e+03 8.1490000000e+03 5.9375000000e-01 -2.0494042596e+02 9.8460782052e-01 9.8306540680e-01 - 1988 -2.0495531917e+02 7.6986477310e+00 8.1947732605e+03 8.1900000000e+03 5.8593750000e-01 -2.0494546426e+02 9.8463071777e-01 9.8253968254e-01 - 1989 -2.0497840142e+02 7.5750466411e+00 8.2216090883e+03 8.2180000000e+03 7.0312500000e-01 -2.0494890039e+02 9.8466025879e-01 9.8284254076e-01 - 1990 -2.0495939084e+02 7.2804078681e+00 8.2476249987e+03 8.2450000000e+03 5.7812500000e-01 -2.0495218554e+02 9.8477442554e-01 9.8010915706e-01 - 1991 -2.0495898823e+02 7.6148084878e+00 8.2378297969e+03 8.2360000000e+03 5.9375000000e-01 -2.0495111065e+02 9.8472723803e-01 9.8360854784e-01 - 1992 -2.0499761657e+02 7.4899097389e+00 8.2537214884e+03 8.2500000000e+03 5.5468750000e-01 -2.0495281627e+02 9.8452823780e-01 9.8206060606e-01 - 1993 -2.0499640033e+02 7.7066085104e+00 8.2479855560e+03 8.2410000000e+03 4.7656250000e-01 -2.0495173175e+02 9.8477076673e-01 9.8240504793e-01 - 1994 -2.0499390575e+02 7.6120066966e+00 8.2454340138e+03 8.2380000000e+03 5.3125000000e-01 -2.0495139503e+02 9.8444383487e-01 9.8191308570e-01 - 1995 -2.0497981482e+02 7.6158117746e+00 8.2635456518e+03 8.2580000000e+03 5.5468750000e-01 -2.0495384656e+02 9.8470441167e-01 9.8365221603e-01 - 1996 -2.0495876708e+02 7.3955584123e+00 8.2946856480e+03 8.2930000000e+03 6.0156250000e-01 -2.0495810128e+02 9.8452096122e-01 9.8094778729e-01 - 1997 -2.0496728379e+02 7.5297889468e+00 8.2703250991e+03 8.2700000000e+03 6.3281250000e-01 -2.0495534191e+02 9.8489838549e-01 9.8089480048e-01 - 1998 -2.0497167040e+02 7.6238079505e+00 8.2702096239e+03 8.2680000000e+03 6.0156250000e-01 -2.0495510684e+02 9.8475332862e-01 9.8330914369e-01 - 1999 -2.0499772997e+02 7.8661324649e+00 8.3008280625e+03 8.2970000000e+03 6.0937500000e-01 -2.0495861948e+02 9.8473705253e-01 9.8276485477e-01 diff --git a/examples/attic/sc12_qmc/gr3x3x1/ref.s001.scalar.dat b/examples/attic/sc12_qmc/gr3x3x1/ref.s001.scalar.dat deleted file mode 100644 index bc5ae80f85..0000000000 --- a/examples/attic/sc12_qmc/gr3x3x1/ref.s001.scalar.dat +++ /dev/null @@ -1,201 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -2.0458601186e+02 4.1863063844e+04 -3.6025321928e+02 1.5566720742e+02 -6.5952536856e+00 -1.5233933303e+02 -2.2402297847e+02 2.2704345910e+01 8.8795000000e+04 8.8637301410e+00 9.9108112228e-01 - 1 -2.0475946423e+02 4.1934026818e+04 -3.6054639394e+02 1.5578692971e+02 -6.7165811407e+00 -1.5233933303e+02 -2.2429959985e+02 2.2809120087e+01 8.8627000000e+04 8.8187043859e+00 9.9109023054e-01 - 2 -2.0480987876e+02 4.1954639454e+04 -3.6049520688e+02 1.5568532812e+02 -6.8587826872e+00 -1.5233933303e+02 -2.2406637050e+02 2.2769279346e+01 8.7086000000e+04 8.7934682965e+00 9.9110120277e-01 - 3 -2.0484498614e+02 4.1969022352e+04 -3.6056178176e+02 1.5571679563e+02 -6.8808516218e+00 -1.5233933303e+02 -2.2394716811e+02 2.2605571005e+01 8.6000000000e+04 8.7789070984e+00 9.9113689003e-01 - 4 -2.0487283329e+02 4.1980573936e+04 -3.6061990635e+02 1.5574707306e+02 -6.8907732310e+00 -1.5233933303e+02 -2.2403702888e+02 2.2647228786e+01 8.6134000000e+04 8.7738329402e+00 9.9110135424e-01 - 5 -2.0488115016e+02 4.1983851098e+04 -3.6096135750e+02 1.5608020734e+02 -6.7510378418e+00 -1.5233933303e+02 -2.2464196712e+02 2.2770980497e+01 8.6193000000e+04 8.7598612395e+00 9.9112177022e-01 - 6 -2.0488791542e+02 4.1986615202e+04 -3.6104956322e+02 1.5616164780e+02 -6.7827815786e+00 -1.5233933303e+02 -2.2481108077e+02 2.2883632167e+01 8.4712000000e+04 8.7587133875e+00 9.9106006745e-01 - 7 -2.0490223119e+02 4.1992510631e+04 -3.6102351926e+02 1.5612128807e+02 -6.8207674175e+00 -1.5233933303e+02 -2.2467057657e+02 2.2807157766e+01 8.3664000000e+04 8.6715145743e+00 9.9106426763e-01 - 8 -2.0491770443e+02 4.1998846158e+04 -3.6080659489e+02 1.5588889046e+02 -6.8268117628e+00 -1.5233933303e+02 -2.2444486861e+02 2.2804418522e+01 8.3340000000e+04 8.6356007380e+00 9.9109788650e-01 - 9 -2.0491389609e+02 4.1997302867e+04 -3.6096767821e+02 1.5605378212e+02 -6.7626177342e+00 -1.5233933303e+02 -2.2464000807e+02 2.2774280625e+01 8.3347000000e+04 8.6773113465e+00 9.9103426392e-01 - 10 -2.0489030247e+02 4.1987858458e+04 -3.6088063789e+02 1.5599033542e+02 -6.8553310369e+00 -1.5233933303e+02 -2.2452631620e+02 2.2840342383e+01 8.3181000000e+04 8.8456151918e+00 9.9108756470e-01 - 11 -2.0491946263e+02 4.1999630644e+04 -3.6084113513e+02 1.5592167249e+02 -6.9145034447e+00 -1.5233933303e+02 -2.2432215130e+02 2.2734852650e+01 8.2946000000e+04 8.5943057753e+00 9.9104760073e-01 - 12 -2.0492722797e+02 4.2002989606e+04 -3.6075510494e+02 1.5582787697e+02 -6.9578598187e+00 -1.5233933303e+02 -2.2421245615e+02 2.2754544065e+01 8.3215000000e+04 8.6216571301e+00 9.9109689088e-01 - 13 -2.0494668450e+02 4.2010718521e+04 -3.6042256706e+02 1.5547588257e+02 -6.9606221394e+00 -1.5233933303e+02 -2.2383167827e+02 2.2709066377e+01 8.3326000000e+04 8.6664012086e+00 9.9113163495e-01 - 14 -2.0495402643e+02 4.2013658791e+04 -3.6028201233e+02 1.5532798590e+02 -6.9458866781e+00 -1.5233933303e+02 -2.2387915731e+02 2.2882364694e+01 8.4025000000e+04 8.7131261665e+00 9.9110327973e-01 - 15 -2.0495723777e+02 4.2015133751e+04 -3.6056696052e+02 1.5560972275e+02 -6.8886531916e+00 -1.5233933303e+02 -2.2403092678e+02 2.2691952481e+01 8.3960000000e+04 8.7380464925e+00 9.9113746764e-01 - 16 -2.0494576079e+02 4.2010460433e+04 -3.6085822298e+02 1.5591246219e+02 -6.8647990506e+00 -1.5233933303e+02 -2.2438541707e+02 2.2731326172e+01 8.3641000000e+04 8.7004179765e+00 9.9107936945e-01 - 17 -2.0493254657e+02 4.2004880583e+04 -3.6103788703e+02 1.5610534046e+02 -6.8133593199e+00 -1.5233933303e+02 -2.2468522667e+02 2.2800031994e+01 8.3141000000e+04 8.6241327603e+00 9.9105348433e-01 - 18 -2.0494154788e+02 4.2008751641e+04 -3.6113548208e+02 1.5619393419e+02 -6.7439563334e+00 -1.5233933303e+02 -2.2474718600e+02 2.2694993286e+01 8.3217000000e+04 8.5926172150e+00 9.9100853469e-01 - 19 -2.0495089175e+02 4.2012599266e+04 -3.6096853267e+02 1.5601764092e+02 -6.8604022888e+00 -1.5233933303e+02 -2.2454767992e+02 2.2778882571e+01 8.3295000000e+04 8.6605828963e+00 9.9112738016e-01 - 20 -2.0495164384e+02 4.2012793130e+04 -3.6076892928e+02 1.5581728544e+02 -6.8168141284e+00 -1.5233933303e+02 -2.2435575524e+02 2.2742973121e+01 8.2586000000e+04 8.7485936398e+00 9.9108610722e-01 - 21 -2.0491121504e+02 4.1996229829e+04 -3.6103917492e+02 1.5612795989e+02 -6.9251976106e+00 -1.5233933303e+02 -2.2440355466e+02 2.2628910380e+01 8.1521000000e+04 8.0218041358e+00 9.9103807588e-01 - 22 -2.0491776892e+02 4.1999169051e+04 -3.6100828811e+02 1.5609051919e+02 -6.8793164695e+00 -1.5233933303e+02 -2.2433577793e+02 2.2546139324e+01 8.1445000000e+04 7.8923979792e+00 9.9109908563e-01 - 23 -2.0492135326e+02 4.2000304039e+04 -3.6107306030e+02 1.5615170704e+02 -6.8188511692e+00 -1.5233933303e+02 -2.2468792477e+02 2.2773048673e+01 8.0698000000e+04 7.8818327407e+00 9.9107261056e-01 - 24 -2.0493161293e+02 4.2004870709e+04 -3.6101149320e+02 1.5607988026e+02 -6.8213463034e+00 -1.5233933303e+02 -2.2461439757e+02 2.2763583705e+01 8.1118000000e+04 7.9172092132e+00 9.9107264388e-01 - 25 -2.0492918573e+02 4.2003495820e+04 -3.6099486790e+02 1.5606568218e+02 -6.7720302161e+00 -1.5233933303e+02 -2.2462778708e+02 2.2744282428e+01 8.1150000000e+04 7.9081291287e+00 9.9106396154e-01 - 26 -2.0495213895e+02 4.2013011307e+04 -3.6113998616e+02 1.5618784721e+02 -6.7935129341e+00 -1.5233933303e+02 -2.2468239413e+02 2.2675253945e+01 8.1264000000e+04 7.9090154307e+00 9.9105411335e-01 - 27 -2.0493838908e+02 4.2007449791e+04 -3.6109157154e+02 1.5615318246e+02 -6.8298823255e+00 -1.5233933303e+02 -2.2465824988e+02 2.2735893700e+01 8.1871000000e+04 8.0805922566e+00 9.9113513377e-01 - 28 -2.0497044537e+02 4.2020490344e+04 -3.6079669393e+02 1.5582624856e+02 -6.9224242777e+00 -1.5233933303e+02 -2.2423486345e+02 2.2699926832e+01 8.2205000000e+04 8.2966797880e+00 9.9105739305e-01 - 29 -2.0496747954e+02 4.2019299846e+04 -3.6067875002e+02 1.5571127048e+02 -6.9401724469e+00 -1.5233933303e+02 -2.2407078817e+02 2.2671543623e+01 8.2419000000e+04 8.5734859070e+00 9.9116284216e-01 - 30 -2.0498182354e+02 4.2025213733e+04 -3.6064954442e+02 1.5566772088e+02 -6.9433250253e+00 -1.5233933303e+02 -2.2415593213e+02 2.2789045770e+01 8.2546000000e+04 8.7514192417e+00 9.9110235580e-01 - 31 -2.0495338742e+02 4.2013558942e+04 -3.6079162683e+02 1.5583823942e+02 -6.9547334127e+00 -1.5233933303e+02 -2.2410159606e+02 2.2604035672e+01 8.3116000000e+04 8.5910515718e+00 9.9105640603e-01 - 32 -2.0493293584e+02 4.2005086649e+04 -3.6078834827e+02 1.5585541243e+02 -7.0346010611e+00 -1.5233933303e+02 -2.2418353077e+02 2.2769116592e+01 8.3215000000e+04 8.6190331707e+00 9.9111101584e-01 - 33 -2.0492916692e+02 4.2003488810e+04 -3.6094104971e+02 1.5601188279e+02 -7.0546494010e+00 -1.5233933303e+02 -2.2430993991e+02 2.2762872636e+01 8.3092000000e+04 8.6153218783e+00 9.9117625962e-01 - 34 -2.0491998763e+02 4.1999800893e+04 -3.6080930641e+02 1.5588931879e+02 -7.0914258179e+00 -1.5233933303e+02 -2.2411279460e+02 2.2734247037e+01 8.2493000000e+04 8.5268892582e+00 9.9110770463e-01 - 35 -2.0496522939e+02 4.2018268948e+04 -3.6076809783e+02 1.5580286844e+02 -7.0734272515e+00 -1.5233933303e+02 -2.2411356868e+02 2.2758231130e+01 8.2586000000e+04 8.5208930219e+00 9.9111942579e-01 - 36 -2.0493667688e+02 4.2006546335e+04 -3.6074610179e+02 1.5580942490e+02 -7.0911470367e+00 -1.5233933303e+02 -2.2400738940e+02 2.2691767681e+01 8.3022000000e+04 8.5596173737e+00 9.9105632146e-01 - 37 -2.0493434058e+02 4.2005769226e+04 -3.6051257591e+02 1.5557823533e+02 -7.1287032657e+00 -1.5233933303e+02 -2.2386638225e+02 2.2821842641e+01 8.2491000000e+04 8.5469560857e+00 9.9113606212e-01 - 38 -2.0493411001e+02 4.2005572984e+04 -3.6075326722e+02 1.5581915721e+02 -7.0296278287e+00 -1.5233933303e+02 -2.2410175376e+02 2.2717447396e+01 8.2471000000e+04 8.5415189294e+00 9.9110273437e-01 - 39 -2.0494740039e+02 4.2011058833e+04 -3.6074388140e+02 1.5579648101e+02 -7.0966387914e+00 -1.5233933303e+02 -2.2405528198e+02 2.2747372403e+01 8.2524000000e+04 8.5006859166e+00 9.9109709624e-01 - 40 -2.0495480057e+02 4.2014251328e+04 -3.6089740718e+02 1.5594260661e+02 -7.0184221615e+00 -1.5233933303e+02 -2.2437598727e+02 2.2836335282e+01 8.3333000000e+04 8.8541938275e+00 9.9107236758e-01 - 41 -2.0492941097e+02 4.2003676606e+04 -3.6090180746e+02 1.5597239649e+02 -6.9648685596e+00 -1.5233933303e+02 -2.2439629916e+02 2.2798693296e+01 8.3107000000e+04 8.6228449560e+00 9.9104297320e-01 - 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-Definitions -* NP = # of MPI tasks -* OMP_NUM_THREADS = # of OpenMP threads per MPI task - -How to run -* Modify these variables in qmc.xml -** DMCWALKERS : total number of samples for the main DMC block -** VMCWALKERS : number of walkers per MPI tasks for the VMC block to generate DMCWALKERS samples -** VMCBLOCKS : number of VMC blocks needed to generate DMCWALKERS samples -* One can use any number of parallel processing units -** CPU: NP * OMP_NUM_THREADS -** GPU: NP (= # of GPUs) -* DMCWALKERS has to be equal to or larger than 8000. -* Choose VMCWALKERS and VMCBLOCKS for a given DMCWALKERS using this formula - VMCBLOCKS=DMCWALKERS/VMCWALKERS/NP -* VMCWALKERS is a tuning parameter -* The number of DMC blocks and steps are fixed - -Metrics -* DMC energy and its errorbar - $qmcpack/utils/energy.pl bench.s001.dmc.dat 200 -* Time to solution: total run time -* Efficiency defined as the number of samples generated per step excluding communication cost - $qmcpack/utils/energy.pl bench.s001.scalar.dat 20 | grep Efficiency - -Reference run -* input.xml: 128 MPI tasks and 8 threads, DMCWALKERS=8192 -* output files -** ref.s000.scalar.dat -** ref.s001.scalar.dat -** ref.s001.dmc.dat -** qmc.log -** ref.analysis.out : reference metrics, the key metrics marked by <<<< diff --git a/examples/attic/sc12_qmc/gr4x4x1/input.xml b/examples/attic/sc12_qmc/gr4x4x1/input.xml deleted file mode 100644 index fffd16789c..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/input.xml +++ /dev/null @@ -1,61 +0,0 @@ - - - - legacy - - - - - - - - - - - - - - - - - - -0.8269243054 -0.6979354501 -0.5859097154 -0.4357887352 -0.3021893751 -0.2006991622 -0.1254697295 -0.06755847334 -0.02921669005 -0.008280690139 - - - - - 0.4711034598 0.3477682534 0.2444507503 0.167705049 0.1117919405 0.0732871982 0.04620784578 0.02729812651 0.01452638626 0.006319218188 - - - 0.6714508243 0.443347866 0.2901393541 0.1889089821 0.1227261701 0.07930574137 0.04958333177 0.02924651889 0.01515786303 0.006069726798 - - - - - - - - - - - - - - yes - 8 - 10 - 1 - 8192 - 10 - 2.0 - - - - yes - 100 - 50 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/gr4x4x1/qmc.log b/examples/attic/sc12_qmc/gr4x4x1/qmc.log deleted file mode 100644 index fe1781f37b..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/qmc.log +++ /dev/null @@ -1,1420 +0,0 @@ - Input file(s): input.xml - -===================================================== - QMCPACK 0.6.1 - - (c) Copyright 2003- QMCPACK developers - - Subversion branch 5535 - Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012) -===================================================== - - MPI Nodes = 128 - MPI Nodes per group = 128 - MPI Group ID = 0 - OMP_NUM_THREADS = 8 - Input XML = input.xml - - Project = ref - date = 2012-10-22 12:42:28 CDT - host = jaguar - user = auser - - Random number offset = 1023 seeds = 8167-17881 -Particles are grouped. Safe to use groups - expandSuperCell:: - TileMatrix != Identity. Expanding a simulation cell for ion0 - tilematrix= 4 0 0 0 4 0 0 0 1 - - Reduced coord Cartesion coord species. - 0.0000 0.0000 0.0000 0.000000 0.000000 0.000000 0 - 0.0833 0.1667 0.0000 -0.000000 2.685253 0.000000 0 - 0.0000 0.0000 0.5000 0.000000 0.000000 6.338047 0 - 0.1667 0.0833 0.5000 2.325497 1.342626 6.338047 0 - 0.0000 0.2500 0.0000 -2.325497 4.027879 0.000000 0 - 0.0833 0.4167 0.0000 -2.325497 6.713132 0.000000 0 - 0.0000 0.2500 0.5000 -2.325497 4.027879 6.338047 0 - 0.1667 0.3333 0.5000 0.000000 5.370505 6.338047 0 - 0.0000 0.5000 0.0000 -4.650994 8.055758 0.000000 0 - 0.0833 0.6667 0.0000 -4.650994 10.741010 0.000000 0 - 0.0000 0.5000 0.5000 -4.650994 8.055758 6.338047 0 - 0.1667 0.5833 0.5000 -2.325497 9.398384 6.338047 0 - 0.0000 0.7500 0.0000 -6.976491 12.083637 0.000000 0 - 0.0833 0.9167 0.0000 -6.976491 14.768889 0.000000 0 - 0.0000 0.7500 0.5000 -6.976491 12.083637 6.338047 0 - 0.1667 0.8333 0.5000 -4.650994 13.426263 6.338047 0 - 0.2500 0.0000 0.0000 4.650994 0.000000 0.000000 0 - 0.3333 0.1667 0.0000 4.650994 2.685253 0.000000 0 - 0.2500 0.0000 0.5000 4.650994 0.000000 6.338047 0 - 0.4167 0.0833 0.5000 6.976491 1.342626 6.338047 0 - 0.2500 0.2500 0.0000 2.325497 4.027879 0.000000 0 - 0.3333 0.4167 0.0000 2.325497 6.713132 0.000000 0 - 0.2500 0.2500 0.5000 2.325497 4.027879 6.338047 0 - 0.4167 0.3333 0.5000 4.650994 5.370505 6.338047 0 - 0.2500 0.5000 0.0000 0.000000 8.055758 0.000000 0 - 0.3333 0.6667 0.0000 -0.000000 10.741010 0.000000 0 - 0.2500 0.5000 0.5000 0.000000 8.055758 6.338047 0 - 0.4167 0.5833 0.5000 2.325497 9.398384 6.338047 0 - 0.2500 0.7500 0.0000 -2.325497 12.083637 0.000000 0 - 0.3333 0.9167 0.0000 -2.325497 14.768889 0.000000 0 - 0.2500 0.7500 0.5000 -2.325497 12.083637 6.338047 0 - 0.4167 0.8333 0.5000 0.000000 13.426263 6.338047 0 - 0.5000 0.0000 0.0000 9.301988 0.000000 0.000000 0 - 0.5833 0.1667 0.0000 9.301988 2.685253 0.000000 0 - 0.5000 0.0000 0.5000 9.301988 0.000000 6.338047 0 - 0.6667 0.0833 0.5000 11.627485 1.342626 6.338047 0 - 0.5000 0.2500 0.0000 6.976491 4.027879 0.000000 0 - 0.5833 0.4167 0.0000 6.976491 6.713132 0.000000 0 - 0.5000 0.2500 0.5000 6.976491 4.027879 6.338047 0 - 0.6667 0.3333 0.5000 9.301988 5.370505 6.338047 0 - 0.5000 0.5000 0.0000 4.650994 8.055758 0.000000 0 - 0.5833 0.6667 0.0000 4.650994 10.741010 0.000000 0 - 0.5000 0.5000 0.5000 4.650994 8.055758 6.338047 0 - 0.6667 0.5833 0.5000 6.976491 9.398384 6.338047 0 - 0.5000 0.7500 0.0000 2.325497 12.083637 0.000000 0 - 0.5833 0.9167 0.0000 2.325497 14.768889 0.000000 0 - 0.5000 0.7500 0.5000 2.325497 12.083637 6.338047 0 - 0.6667 0.8333 0.5000 4.650994 13.426263 6.338047 0 - 0.7500 0.0000 0.0000 13.952982 0.000000 0.000000 0 - 0.8333 0.1667 0.0000 13.952982 2.685253 0.000000 0 - 0.7500 0.0000 0.5000 13.952982 0.000000 6.338047 0 - 0.9167 0.0833 0.5000 16.278479 1.342626 6.338047 0 - 0.7500 0.2500 0.0000 11.627485 4.027879 0.000000 0 - 0.8333 0.4167 0.0000 11.627485 6.713132 0.000000 0 - 0.7500 0.2500 0.5000 11.627485 4.027879 6.338047 0 - 0.9167 0.3333 0.5000 13.952982 5.370505 6.338047 0 - 0.7500 0.5000 0.0000 9.301988 8.055758 0.000000 0 - 0.8333 0.6667 0.0000 9.301988 10.741010 0.000000 0 - 0.7500 0.5000 0.5000 9.301988 8.055758 6.338047 0 - 0.9167 0.5833 0.5000 11.627485 9.398384 6.338047 0 - 0.7500 0.7500 0.0000 6.976491 12.083637 0.000000 0 - 0.8333 0.9167 0.0000 6.976491 14.768889 0.000000 0 - 0.7500 0.7500 0.5000 6.976491 12.083637 6.338047 0 - 0.9167 0.8333 0.5000 9.301988 13.426263 6.338047 0 - Simulationcell after tiling - - - 18.60397583 0 0 - -9.301987917 16.11151568 0 - 0 0 12.67609393 - - p p p - -Volume (A^3) = 3799.51019 -Reciprocal vectors without 2*pi. -g_1 = 0.05375195114 0.03103370346 -0 -g_2 = 0 0.06206740692 0 -g_3 = 0 -0 0.07888865496 -Metric tensor in real-space. -h_1 = 346.1079168 -173.0539584 0 -h_2 = -173.0539584 346.1079168 0 -h_3 = 0 0 160.6833572 -Metric tensor in g-space. -h_1 = 0.1520851954 0.07604259768 0 -h_2 = 0.07604259768 0.1520851954 0 -h_3 = 0 0 0.245690769 - - - Long-range breakup parameters: - rc*kc = 15; rc = 1000000; kc = 0 - - - - -Particles are grouped. Safe to use groups - Long-range breakup parameters: - rc*kc = 15; rc = 6.338046963; kc = 2.366659649 - - WignerSeitzRadius = 6.338046963 - - SimulationCellRadius = 6.338046963 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.366659649 - Simulation cell radius = 6.338046963 - Wigner-Seitz radius = 6.338046963 - - - 18.60397583 0 0 - -9.301987917 16.11151568 0 - 0 0 12.67609393 - - p p p - -Volume (A^3) = 3799.51019 -Reciprocal vectors without 2*pi. -g_1 = 0.05375195114 0.03103370346 -0 -g_2 = 0 0.06206740692 0 -g_3 = 0 -0 0.07888865496 -Metric tensor in real-space. -h_1 = 346.1079168 -173.0539584 0 -h_2 = -173.0539584 346.1079168 0 -h_3 = 0 0 160.6833572 -Metric tensor in g-space. -h_1 = 0.1520851954 0.07604259768 0 -h_2 = 0.07604259768 0.1520851954 0 -h_3 = 0 0 0.245690769 - - - Long-range breakup parameters: - rc*kc = 15; rc = 6.338046963; kc = 2.366659649 - - - - Long-range breakup parameters: - rc*kc = 15; rc = 6.338046963; kc = 2.366659649 - - WignerSeitzRadius = 6.338046963 - - SimulationCellRadius = 6.338046963 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.366659649 - [ 4 0 0 - 0 4 0 - 0 0 1 ] - WaveFunctionFactory::build - WaveFunctionFactory::addFermionTerm - SlaterDetBuilder::put(xmlNodePtr) - BasisSetFactory::createBasisSet -EinsplineSetBuilder: using libeinspline for B-spline orbitals. - - Built basis bspline - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. - Reading 128 orbitals from HDF5 file. - Reading orbital file in ESHDF format. - ESHDF orbital file version 2.0.0 - Lattice = - [ 4.650994 0.000000 0.000000 - -2.325497 4.027879 0.000000 - 0.000000 0.000000 12.676094 ] - SuperLattice = - [ 18.603976 0.000000 0.000000 - -9.301988 16.111516 0.000000 - 0.000000 0.000000 12.676094 ] -bands=16, elecs=256, spins=1, twists=2304, muffin tins=0, core states=0 -atomic orbital=0 -Atom type(0) = 6 -Atom type(1) = 6 -Atom type(2) = 6 -Atom type(3) = 6 - Read 31995 density G-vectors. - EinsplineSetBuilder found density in the HDF5 file. - Read 0 VHXC G-vectors. -TIMER EinsplineSetBuilder::ReadOrbitalInfo 2.627159618 -TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.007161468006 -Super twist #0: [ 0.00000 0.00000 0.00000 ] - Using k-points: 0 24 48 72 576 600 624 648 1152 1176 1200 1224 1728 1752 1776 1800 -Super twist #1: [ 0.00000 0.00000 -0.25000 ] - Using k-points: 1 25 49 73 577 601 625 649 1153 1177 1201 1225 1729 1753 1777 1801 -Super twist #2: [ 0.00000 0.00000 0.50000 ] - Using k-points: 2 26 50 74 578 602 626 650 1154 1178 1202 1226 1730 1754 1778 1802 -Super twist #3: [ 0.00000 0.00000 0.25000 ] - Using k-points: 3 27 51 75 579 603 627 651 1155 1179 1203 1227 1731 1755 1779 1803 -Super twist #4: [ 0.00000 -0.16667 0.00000 ] - Using k-points: 4 28 52 76 580 604 628 652 1156 1180 1204 1228 1732 1756 1780 1804 -Super twist #5: [ 0.00000 -0.16667 -0.25000 ] - Using k-points: 5 29 53 77 581 605 629 653 1157 1181 1205 1229 1733 1757 1781 1805 -Super twist #6: [ 0.00000 -0.16667 0.50000 ] - Using k-points: 6 30 54 78 582 606 630 654 1158 1182 1206 1230 1734 1758 1782 1806 -Super twist #7: [ 0.00000 -0.16667 0.25000 ] - Using k-points: 7 31 55 79 583 607 631 655 1159 1183 1207 1231 1735 1759 1783 1807 -Super twist #8: [ 0.00000 -0.33333 0.00000 ] - Using k-points: 8 32 56 80 584 608 632 656 1160 1184 1208 1232 1736 1760 1784 1808 -Super twist #9: [ 0.00000 -0.33333 -0.25000 ] - Using k-points: 9 33 57 81 585 609 633 657 1161 1185 1209 1233 1737 1761 1785 1809 -Super twist #10: [ 0.00000 -0.33333 0.50000 ] - Using k-points: 10 34 58 82 586 610 634 658 1162 1186 1210 1234 1738 1762 1786 1810 -Super twist #11: [ 0.00000 -0.33333 0.25000 ] - Using k-points: 11 35 59 83 587 611 635 659 1163 1187 1211 1235 1739 1763 1787 1811 -Super twist #12: [ 0.00000 0.50000 0.00000 ] - Using k-points: 12 36 60 84 588 612 636 660 1164 1188 1212 1236 1740 1764 1788 1812 -Super twist #13: [ 0.00000 0.50000 -0.25000 ] - Using k-points: 13 37 61 85 589 613 637 661 1165 1189 1213 1237 1741 1765 1789 1813 -Super twist #14: [ 0.00000 0.50000 0.50000 ] - Using k-points: 14 38 62 86 590 614 638 662 1166 1190 1214 1238 1742 1766 1790 1814 -Super twist #15: [ 0.00000 0.50000 0.25000 ] - Using k-points: 15 39 63 87 591 615 639 663 1167 1191 1215 1239 1743 1767 1791 1815 -Super twist #16: [ 0.00000 0.33333 0.00000 ] - Using k-points: 16 40 64 88 592 616 640 664 1168 1192 1216 1240 1744 1768 1792 1816 -Super twist #17: [ 0.00000 0.33333 -0.25000 ] - Using k-points: 17 41 65 89 593 617 641 665 1169 1193 1217 1241 1745 1769 1793 1817 -Super twist #18: [ 0.00000 0.33333 0.50000 ] - Using k-points: 18 42 66 90 594 618 642 666 1170 1194 1218 1242 1746 1770 1794 1818 -Super twist #19: [ 0.00000 0.33333 0.25000 ] - Using k-points: 19 43 67 91 595 619 643 667 1171 1195 1219 1243 1747 1771 1795 1819 -Super twist #20: [ 0.00000 0.16667 0.00000 ] - Using k-points: 20 44 68 92 596 620 644 668 1172 1196 1220 1244 1748 1772 1796 1820 -Super twist #21: [ 0.00000 0.16667 -0.25000 ] - Using k-points: 21 45 69 93 597 621 645 669 1173 1197 1221 1245 1749 1773 1797 1821 -Super twist #22: [ 0.00000 0.16667 0.50000 ] - Using k-points: 22 46 70 94 598 622 646 670 1174 1198 1222 1246 1750 1774 1798 1822 -Super twist #23: [ 0.00000 0.16667 0.25000 ] - Using k-points: 23 47 71 95 599 623 647 671 1175 1199 1223 1247 1751 1775 1799 1823 -Super twist #24: [ -0.16667 -0.00000 0.00000 ] - Using k-points: 96 120 144 168 672 696 720 744 1248 1272 1296 1320 1824 1848 1872 1896 -Super twist #25: [ -0.16667 -0.00000 -0.25000 ] - Using k-points: 97 121 145 169 673 697 721 745 1249 1273 1297 1321 1825 1849 1873 1897 -Super twist #26: [ -0.16667 -0.00000 0.50000 ] - Using k-points: 98 122 146 170 674 698 722 746 1250 1274 1298 1322 1826 1850 1874 1898 -Super twist #27: [ -0.16667 -0.00000 0.25000 ] - Using k-points: 99 123 147 171 675 699 723 747 1251 1275 1299 1323 1827 1851 1875 1899 -Super twist #28: [ -0.16667 -0.16667 0.00000 ] - Using k-points: 100 124 148 172 676 700 724 748 1252 1276 1300 1324 1828 1852 1876 1900 -Super twist #29: [ -0.16667 -0.16667 -0.25000 ] - Using k-points: 101 125 149 173 677 701 725 749 1253 1277 1301 1325 1829 1853 1877 1901 -Super twist #30: [ -0.16667 -0.16667 0.50000 ] - Using k-points: 102 126 150 174 678 702 726 750 1254 1278 1302 1326 1830 1854 1878 1902 -Super twist #31: [ -0.16667 -0.16667 0.25000 ] - Using k-points: 103 127 151 175 679 703 727 751 1255 1279 1303 1327 1831 1855 1879 1903 -Super twist #32: [ -0.16667 -0.33333 0.00000 ] - Using k-points: 104 128 152 176 680 704 728 752 1256 1280 1304 1328 1832 1856 1880 1904 -Super twist #33: [ -0.16667 -0.33333 -0.25000 ] - Using k-points: 105 129 153 177 681 705 729 753 1257 1281 1305 1329 1833 1857 1881 1905 -Super twist #34: [ -0.16667 -0.33333 0.50000 ] - Using k-points: 106 130 154 178 682 706 730 754 1258 1282 1306 1330 1834 1858 1882 1906 -Super twist #35: [ -0.16667 -0.33333 0.25000 ] - Using k-points: 107 131 155 179 683 707 731 755 1259 1283 1307 1331 1835 1859 1883 1907 -Super twist #36: [ -0.16667 0.50000 0.00000 ] - Using k-points: 108 132 156 180 684 708 732 756 1260 1284 1308 1332 1836 1860 1884 1908 -Super twist #37: [ -0.16667 0.50000 -0.25000 ] - Using k-points: 109 133 157 181 685 709 733 757 1261 1285 1309 1333 1837 1861 1885 1909 -Super twist #38: [ -0.16667 0.50000 0.50000 ] - Using k-points: 110 134 158 182 686 710 734 758 1262 1286 1310 1334 1838 1862 1886 1910 -Super twist #39: [ -0.16667 0.50000 0.25000 ] - Using k-points: 111 135 159 183 687 711 735 759 1263 1287 1311 1335 1839 1863 1887 1911 -Super twist #40: [ -0.16667 0.33333 0.00000 ] - Using k-points: 112 136 160 184 688 712 736 760 1264 1288 1312 1336 1840 1864 1888 1912 -Super twist #41: [ -0.16667 0.33333 -0.25000 ] - Using k-points: 113 137 161 185 689 713 737 761 1265 1289 1313 1337 1841 1865 1889 1913 -Super twist #42: [ -0.16667 0.33333 0.50000 ] - Using k-points: 114 138 162 186 690 714 738 762 1266 1290 1314 1338 1842 1866 1890 1914 -Super twist #43: [ -0.16667 0.33333 0.25000 ] - Using k-points: 115 139 163 187 691 715 739 763 1267 1291 1315 1339 1843 1867 1891 1915 -Super twist #44: [ -0.16667 0.16667 0.00000 ] - Using k-points: 116 140 164 188 692 716 740 764 1268 1292 1316 1340 1844 1868 1892 1916 -Super twist #45: [ -0.16667 0.16667 -0.25000 ] - Using k-points: 117 141 165 189 693 717 741 765 1269 1293 1317 1341 1845 1869 1893 1917 -Super twist #46: [ -0.16667 0.16667 0.50000 ] - Using k-points: 118 142 166 190 694 718 742 766 1270 1294 1318 1342 1846 1870 1894 1918 -Super twist #47: [ -0.16667 0.16667 0.25000 ] - Using k-points: 119 143 167 191 695 719 743 767 1271 1295 1319 1343 1847 1871 1895 1919 -Super twist #48: [ -0.33333 -0.00000 0.00000 ] - Using k-points: 192 216 240 264 768 792 816 840 1344 1368 1392 1416 1920 1944 1968 1992 -Super twist #49: [ -0.33333 -0.00000 -0.25000 ] - Using k-points: 193 217 241 265 769 793 817 841 1345 1369 1393 1417 1921 1945 1969 1993 -Super twist #50: [ -0.33333 -0.00000 0.50000 ] - Using k-points: 194 218 242 266 770 794 818 842 1346 1370 1394 1418 1922 1946 1970 1994 -Super twist #51: [ -0.33333 -0.00000 0.25000 ] - Using k-points: 195 219 243 267 771 795 819 843 1347 1371 1395 1419 1923 1947 1971 1995 -Super twist #52: [ -0.33333 -0.16667 0.00000 ] - Using k-points: 196 220 244 268 772 796 820 844 1348 1372 1396 1420 1924 1948 1972 1996 -Super twist #53: [ -0.33333 -0.16667 -0.25000 ] - Using k-points: 197 221 245 269 773 797 821 845 1349 1373 1397 1421 1925 1949 1973 1997 -Super twist #54: [ -0.33333 -0.16667 0.50000 ] - Using k-points: 198 222 246 270 774 798 822 846 1350 1374 1398 1422 1926 1950 1974 1998 -Super twist #55: [ -0.33333 -0.16667 0.25000 ] - Using k-points: 199 223 247 271 775 799 823 847 1351 1375 1399 1423 1927 1951 1975 1999 -Super twist #56: [ -0.33333 -0.33333 0.00000 ] - Using k-points: 200 224 248 272 776 800 824 848 1352 1376 1400 1424 1928 1952 1976 2000 -Super twist #57: [ -0.33333 -0.33333 -0.25000 ] - Using k-points: 201 225 249 273 777 801 825 849 1353 1377 1401 1425 1929 1953 1977 2001 -Super twist #58: [ -0.33333 -0.33333 0.50000 ] - Using k-points: 202 226 250 274 778 802 826 850 1354 1378 1402 1426 1930 1954 1978 2002 -Super twist #59: [ -0.33333 -0.33333 0.25000 ] - Using k-points: 203 227 251 275 779 803 827 851 1355 1379 1403 1427 1931 1955 1979 2003 -Super twist #60: [ -0.33333 0.50000 0.00000 ] - Using k-points: 204 228 252 276 780 804 828 852 1356 1380 1404 1428 1932 1956 1980 2004 -Super twist #61: [ -0.33333 0.50000 -0.25000 ] - Using k-points: 205 229 253 277 781 805 829 853 1357 1381 1405 1429 1933 1957 1981 2005 -Super twist #62: [ -0.33333 0.50000 0.50000 ] - Using k-points: 206 230 254 278 782 806 830 854 1358 1382 1406 1430 1934 1958 1982 2006 -Super twist #63: [ -0.33333 0.50000 0.25000 ] - Using k-points: 207 231 255 279 783 807 831 855 1359 1383 1407 1431 1935 1959 1983 2007 -Super twist #64: [ -0.33333 0.33333 0.00000 ] - Using k-points: 208 232 256 280 784 808 832 856 1360 1384 1408 1432 1936 1960 1984 2008 -Super twist #65: [ -0.33333 0.33333 -0.25000 ] - Using k-points: 209 233 257 281 785 809 833 857 1361 1385 1409 1433 1937 1961 1985 2009 -Super twist #66: [ -0.33333 0.33333 0.50000 ] - Using k-points: 210 234 258 282 786 810 834 858 1362 1386 1410 1434 1938 1962 1986 2010 -Super twist #67: [ -0.33333 0.33333 0.25000 ] - Using k-points: 211 235 259 283 787 811 835 859 1363 1387 1411 1435 1939 1963 1987 2011 -Super twist #68: [ -0.33333 0.16667 0.00000 ] - Using k-points: 212 236 260 284 788 812 836 860 1364 1388 1412 1436 1940 1964 1988 2012 -Super twist #69: [ -0.33333 0.16667 -0.25000 ] - Using k-points: 213 237 261 285 789 813 837 861 1365 1389 1413 1437 1941 1965 1989 2013 -Super twist #70: [ -0.33333 0.16667 0.50000 ] - Using k-points: 214 238 262 286 790 814 838 862 1366 1390 1414 1438 1942 1966 1990 2014 -Super twist #71: [ -0.33333 0.16667 0.25000 ] - Using k-points: 215 239 263 287 791 815 839 863 1367 1391 1415 1439 1943 1967 1991 2015 -Super twist #72: [ 0.50000 -0.00000 0.00000 ] - Using k-points: 288 312 336 360 864 888 912 936 1440 1464 1488 1512 2016 2040 2064 2088 -Super twist #73: [ 0.50000 -0.00000 -0.25000 ] - Using k-points: 289 313 337 361 865 889 913 937 1441 1465 1489 1513 2017 2041 2065 2089 -Super twist #74: [ 0.50000 -0.00000 0.50000 ] - Using k-points: 290 314 338 362 866 890 914 938 1442 1466 1490 1514 2018 2042 2066 2090 -Super twist #75: [ 0.50000 -0.00000 0.25000 ] - Using k-points: 291 315 339 363 867 891 915 939 1443 1467 1491 1515 2019 2043 2067 2091 -Super twist #76: [ 0.50000 -0.16667 0.00000 ] - Using k-points: 292 316 340 364 868 892 916 940 1444 1468 1492 1516 2020 2044 2068 2092 -Super twist #77: [ 0.50000 -0.16667 -0.25000 ] - Using k-points: 293 317 341 365 869 893 917 941 1445 1469 1493 1517 2021 2045 2069 2093 -Super twist #78: [ 0.50000 -0.16667 0.50000 ] - Using k-points: 294 318 342 366 870 894 918 942 1446 1470 1494 1518 2022 2046 2070 2094 -Super twist #79: [ 0.50000 -0.16667 0.25000 ] - Using k-points: 295 319 343 367 871 895 919 943 1447 1471 1495 1519 2023 2047 2071 2095 -Super twist #80: [ 0.50000 -0.33333 0.00000 ] - Using k-points: 296 320 344 368 872 896 920 944 1448 1472 1496 1520 2024 2048 2072 2096 -Super twist #81: [ 0.50000 -0.33333 -0.25000 ] - Using k-points: 297 321 345 369 873 897 921 945 1449 1473 1497 1521 2025 2049 2073 2097 -Super twist #82: [ 0.50000 -0.33333 0.50000 ] - Using k-points: 298 322 346 370 874 898 922 946 1450 1474 1498 1522 2026 2050 2074 2098 -Super twist #83: [ 0.50000 -0.33333 0.25000 ] - Using k-points: 299 323 347 371 875 899 923 947 1451 1475 1499 1523 2027 2051 2075 2099 -Super twist #84: [ 0.50000 0.50000 0.00000 ] - Using k-points: 300 324 348 372 876 900 924 948 1452 1476 1500 1524 2028 2052 2076 2100 -Super twist #85: [ 0.50000 0.50000 -0.25000 ] - Using k-points: 301 325 349 373 877 901 925 949 1453 1477 1501 1525 2029 2053 2077 2101 -Super twist #86: [ 0.50000 0.50000 0.50000 ] - Using k-points: 302 326 350 374 878 902 926 950 1454 1478 1502 1526 2030 2054 2078 2102 -Super twist #87: [ 0.50000 0.50000 0.25000 ] - Using k-points: 303 327 351 375 879 903 927 951 1455 1479 1503 1527 2031 2055 2079 2103 -Super twist #88: [ 0.50000 0.33333 0.00000 ] - Using k-points: 304 328 352 376 880 904 928 952 1456 1480 1504 1528 2032 2056 2080 2104 -Super twist #89: [ 0.50000 0.33333 -0.25000 ] - Using k-points: 305 329 353 377 881 905 929 953 1457 1481 1505 1529 2033 2057 2081 2105 -Super twist #90: [ 0.50000 0.33333 0.50000 ] - Using k-points: 306 330 354 378 882 906 930 954 1458 1482 1506 1530 2034 2058 2082 2106 -Super twist #91: [ 0.50000 0.33333 0.25000 ] - Using k-points: 307 331 355 379 883 907 931 955 1459 1483 1507 1531 2035 2059 2083 2107 -Super twist #92: [ 0.50000 0.16667 0.00000 ] - Using k-points: 308 332 356 380 884 908 932 956 1460 1484 1508 1532 2036 2060 2084 2108 -Super twist #93: [ 0.50000 0.16667 -0.25000 ] - Using k-points: 309 333 357 381 885 909 933 957 1461 1485 1509 1533 2037 2061 2085 2109 -Super twist #94: [ 0.50000 0.16667 0.50000 ] - Using k-points: 310 334 358 382 886 910 934 958 1462 1486 1510 1534 2038 2062 2086 2110 -Super twist #95: [ 0.50000 0.16667 0.25000 ] - Using k-points: 311 335 359 383 887 911 935 959 1463 1487 1511 1535 2039 2063 2087 2111 -Super twist #96: [ 0.33333 0.00000 0.00000 ] - Using k-points: 384 408 432 456 960 984 1008 1032 1536 1560 1584 1608 2112 2136 2160 2184 -Super twist #97: [ 0.33333 0.00000 -0.25000 ] - Using k-points: 385 409 433 457 961 985 1009 1033 1537 1561 1585 1609 2113 2137 2161 2185 -Super twist #98: [ 0.33333 0.00000 0.50000 ] - Using k-points: 386 410 434 458 962 986 1010 1034 1538 1562 1586 1610 2114 2138 2162 2186 -Super twist #99: [ 0.33333 0.00000 0.25000 ] - Using k-points: 387 411 435 459 963 987 1011 1035 1539 1563 1587 1611 2115 2139 2163 2187 -Super twist #100: [ 0.33333 -0.16667 0.00000 ] - Using k-points: 388 412 436 460 964 988 1012 1036 1540 1564 1588 1612 2116 2140 2164 2188 -Super twist #101: [ 0.33333 -0.16667 -0.25000 ] - Using k-points: 389 413 437 461 965 989 1013 1037 1541 1565 1589 1613 2117 2141 2165 2189 -Super twist #102: [ 0.33333 -0.16667 0.50000 ] - Using k-points: 390 414 438 462 966 990 1014 1038 1542 1566 1590 1614 2118 2142 2166 2190 -Super twist #103: [ 0.33333 -0.16667 0.25000 ] - Using k-points: 391 415 439 463 967 991 1015 1039 1543 1567 1591 1615 2119 2143 2167 2191 -Super twist #104: [ 0.33333 -0.33333 0.00000 ] - Using k-points: 392 416 440 464 968 992 1016 1040 1544 1568 1592 1616 2120 2144 2168 2192 -Super twist #105: [ 0.33333 -0.33333 -0.25000 ] - Using k-points: 393 417 441 465 969 993 1017 1041 1545 1569 1593 1617 2121 2145 2169 2193 -Super twist #106: [ 0.33333 -0.33333 0.50000 ] - Using k-points: 394 418 442 466 970 994 1018 1042 1546 1570 1594 1618 2122 2146 2170 2194 -Super twist #107: [ 0.33333 -0.33333 0.25000 ] - Using k-points: 395 419 443 467 971 995 1019 1043 1547 1571 1595 1619 2123 2147 2171 2195 -Super twist #108: [ 0.33333 0.50000 0.00000 ] - Using k-points: 396 420 444 468 972 996 1020 1044 1548 1572 1596 1620 2124 2148 2172 2196 -Super twist #109: [ 0.33333 0.50000 -0.25000 ] - Using k-points: 397 421 445 469 973 997 1021 1045 1549 1573 1597 1621 2125 2149 2173 2197 -Super twist #110: [ 0.33333 0.50000 0.50000 ] - Using k-points: 398 422 446 470 974 998 1022 1046 1550 1574 1598 1622 2126 2150 2174 2198 -Super twist #111: [ 0.33333 0.50000 0.25000 ] - Using k-points: 399 423 447 471 975 999 1023 1047 1551 1575 1599 1623 2127 2151 2175 2199 -Super twist #112: [ 0.33333 0.33333 0.00000 ] - Using k-points: 400 424 448 472 976 1000 1024 1048 1552 1576 1600 1624 2128 2152 2176 2200 -Super twist #113: [ 0.33333 0.33333 -0.25000 ] - Using k-points: 401 425 449 473 977 1001 1025 1049 1553 1577 1601 1625 2129 2153 2177 2201 -Super twist #114: [ 0.33333 0.33333 0.50000 ] - Using k-points: 402 426 450 474 978 1002 1026 1050 1554 1578 1602 1626 2130 2154 2178 2202 -Super twist #115: [ 0.33333 0.33333 0.25000 ] - Using k-points: 403 427 451 475 979 1003 1027 1051 1555 1579 1603 1627 2131 2155 2179 2203 -Super twist #116: [ 0.33333 0.16667 0.00000 ] - Using k-points: 404 428 452 476 980 1004 1028 1052 1556 1580 1604 1628 2132 2156 2180 2204 -Super twist #117: [ 0.33333 0.16667 -0.25000 ] - Using k-points: 405 429 453 477 981 1005 1029 1053 1557 1581 1605 1629 2133 2157 2181 2205 -Super twist #118: [ 0.33333 0.16667 0.50000 ] - Using k-points: 406 430 454 478 982 1006 1030 1054 1558 1582 1606 1630 2134 2158 2182 2206 -Super twist #119: [ 0.33333 0.16667 0.25000 ] - Using k-points: 407 431 455 479 983 1007 1031 1055 1559 1583 1607 1631 2135 2159 2183 2207 -Super twist #120: [ 0.16667 -0.00000 0.00000 ] - Using k-points: 480 504 528 552 1056 1080 1104 1128 1632 1656 1680 1704 2208 2232 2256 2280 -Super twist #121: [ 0.16667 -0.00000 -0.25000 ] - Using k-points: 481 505 529 553 1057 1081 1105 1129 1633 1657 1681 1705 2209 2233 2257 2281 -Super twist #122: [ 0.16667 -0.00000 0.50000 ] - Using k-points: 482 506 530 554 1058 1082 1106 1130 1634 1658 1682 1706 2210 2234 2258 2282 -Super twist #123: [ 0.16667 -0.00000 0.25000 ] - Using k-points: 483 507 531 555 1059 1083 1107 1131 1635 1659 1683 1707 2211 2235 2259 2283 -Super twist #124: [ 0.16667 -0.16667 0.00000 ] - Using k-points: 484 508 532 556 1060 1084 1108 1132 1636 1660 1684 1708 2212 2236 2260 2284 -Super twist #125: [ 0.16667 -0.16667 -0.25000 ] - Using k-points: 485 509 533 557 1061 1085 1109 1133 1637 1661 1685 1709 2213 2237 2261 2285 -Super twist #126: [ 0.16667 -0.16667 0.50000 ] - Using k-points: 486 510 534 558 1062 1086 1110 1134 1638 1662 1686 1710 2214 2238 2262 2286 -Super twist #127: [ 0.16667 -0.16667 0.25000 ] - Using k-points: 487 511 535 559 1063 1087 1111 1135 1639 1663 1687 1711 2215 2239Found 144 distinct supercell twists. - 2263 2287 -Super twist #128: [ 0.16667 -0.33333 0.00000 ] - Using k-points: 488 512 536 560 1064 1088 1112 1136 1640 1664 1688 1712 2216 2240 2264 2288 -Super twist #129: [ 0.16667 -0.33333 -0.25000 ] - Using k-points: 489 513 537 561 1065 1089 1113 1137 1641 1665 1689 1713 2217 2241 2265 2289 -Super twist #130: [ 0.16667 -0.33333 0.50000 ] - Using k-points: 490 514 538 562 1066 1090 1114 1138 1642 1666 1690 1714 2218 2242 2266 2290 -Super twist #131: [ 0.16667 -0.33333 0.25000 ] - Using k-points: 491 515 539 563 1067 1091 1115 1139 1643 1667 1691 1715 2219 2243 2267 2291 -Super twist #132: [ 0.16667 0.50000 0.00000 ] - Using k-points: 492 516 540 564 1068 1092 1116 1140 1644 1668 1692 1716 2220 2244 2268 2292 -Super twist #133: [ 0.16667 0.50000 -0.25000 ] - Using k-points: 493 517 541 565 1069 1093 1117 1141 1645 1669 1693 1717 2221 2245 2269 2293 -Super twist #134: [ 0.16667 0.50000 0.50000 ] - Using k-points: 494 518 542 566 1070 1094 1118 1142 1646 1670 1694 1718 2222 2246 2270 2294 -Super twist #135: [ 0.16667 0.50000 0.25000 ] - Using k-points: 495 519 543 567 1071 1095 1119 1143 1647 1671 1695 1719 2223 2247 2271 2295 -Super twist #136: [ 0.16667 0.33333 0.00000 ] - Using k-points: 496 520 544 568 1072 1096 1120 1144 1648 1672 1696 1720 2224 2248 2272 2296 -Super twist #137: [ 0.16667 0.33333 -0.25000 ] - Using k-points: 497 521 545 569 1073 1097 1121 1145 1649 1673 1697 1721 2225 2249 2273 2297 -Super twist #138: [ 0.16667 0.33333 0.50000 ] - Using k-points: 498 522 546 570 1074 1098 1122 1146 1650 1674 1698 1722 2226 2250 2274 2298 -Super twist #139: [ 0.16667 0.33333 0.25000 ] - Using k-points: 499 523 547 571 1075 1099 1123 1147 1651 1675 1699 1723 2227 2251 2275 2299 -Super twist #140: [ 0.16667 0.16667 0.00000 ] - Using k-points: 500 524 548 572 1076 1100 1124 1148 1652 1676 1700 1724 2228 2252 2276 2300 -Super twist #141: [ 0.16667 0.16667 -0.25000 ] - Using k-points: 501 525 549 573 1077 1101 1125 1149 1653 1677 1701 1725 2229 2253 2277 2301 -Super twist #142: [ 0.16667 0.16667 0.50000 ] - Using k-points: 502 526 550 574 1078 1102 1126 1150 1654 1678 1702 1726 2230 2254 2278 2302 -Super twist #143: [ 0.16667 0.16667 0.25000 ] - Using k-points: 503 527 551 575 1079 1103 1127 1151 1655 1679 1703 1727 2231 2255 2279 2303 - Using supercell twist 0: [ 0.00000 0.00000 0.00000] -Using 1 copies of twist angle [-0.000, -0.000, -0.000] -Using 1 copies of twist angle [-0.000, 0.500, -0.000] -Using 2 copies of twist angle [-0.000, 0.250, -0.000] -Using 1 copies of twist angle [ 0.500, -0.000, -0.000] -Using 1 copies of twist angle [ 0.500, 0.500, -0.000] -Using 2 copies of twist angle [ 0.500, 0.250, -0.000] -Using 2 copies of twist angle [ 0.250, -0.000, -0.000] -Using 2 copies of twist angle [ 0.250, -0.250, -0.000] -Using 2 copies of twist angle [ 0.250, 0.500, -0.000] -Using 2 copies of twist angle [ 0.250, 0.250, -0.000] -Using complex orbitals. -GGt = -0.06163780803 0.03081890402 0 -0.03081890402 0.06163780803 0 -0 0 0.006223419881 -Supercell reduced ion positions = - 0.0000000000 0.0000000000 0.0000000000 - 0.0833333333 0.1666666667 0.0000000000 - 0.0000000000 0.0000000000 0.5000000000 - 0.1666666667 0.0833333333 0.5000000000 - 0.0000000000 0.2500000000 0.0000000000 - 0.0833333333 0.4166666667 0.0000000000 - 0.0000000000 0.2500000000 0.5000000000 - 0.1666666667 0.3333333333 0.5000000000 - 0.0000000000 0.5000000000 0.0000000000 - 0.0833333333 0.6666666667 0.0000000000 - 0.0000000000 0.5000000000 0.5000000000 - 0.1666666667 0.5833333333 0.5000000000 - 0.0000000000 0.7500000000 0.0000000000 - 0.0833333333 0.9166666667 0.0000000000 - 0.0000000000 0.7500000000 0.5000000000 - 0.1666666667 0.8333333333 0.5000000000 - 0.2500000000 0.0000000000 0.0000000000 - 0.3333333333 0.1666666667 0.0000000000 - 0.2500000000 0.0000000000 0.5000000000 - 0.4166666667 0.0833333333 0.5000000000 - 0.2500000000 0.2500000000 0.0000000000 - 0.3333333333 0.4166666667 0.0000000000 - 0.2500000000 0.2500000000 0.5000000000 - 0.4166666667 0.3333333333 0.5000000000 - 0.2500000000 0.5000000000 0.0000000000 - 0.3333333333 0.6666666667 0.0000000000 - 0.2500000000 0.5000000000 0.5000000000 - 0.4166666667 0.5833333333 0.5000000000 - 0.2500000000 0.7500000000 0.0000000000 - 0.3333333333 0.9166666667 0.0000000000 - 0.2500000000 0.7500000000 0.5000000000 - 0.4166666667 0.8333333333 0.5000000000 - 0.5000000000 0.0000000000 0.0000000000 - 0.5833333333 0.1666666667 0.0000000000 - 0.5000000000 0.0000000000 0.5000000000 - 0.6666666667 0.0833333333 0.5000000000 - 0.5000000000 0.2500000000 0.0000000000 - 0.5833333333 0.4166666667 0.0000000000 - 0.5000000000 0.2500000000 0.5000000000 - 0.6666666667 0.3333333333 0.5000000000 - 0.5000000000 0.5000000000 0.0000000000 - 0.5833333333 0.6666666667 0.0000000000 - 0.5000000000 0.5000000000 0.5000000000 - 0.6666666667 0.5833333333 0.5000000000 - 0.5000000000 0.7500000000 0.0000000000 - 0.5833333333 0.9166666667 0.0000000000 - 0.5000000000 0.7500000000 0.5000000000 - 0.6666666667 0.8333333333 0.5000000000 - 0.7500000000 0.0000000000 0.0000000000 - 0.8333333333 0.1666666667 0.0000000000 - 0.7500000000 0.0000000000 0.5000000000 - 0.9166666667 0.0833333333 0.5000000000 - 0.7500000000 0.2500000000 0.0000000000 - 0.8333333333 0.4166666667 0.0000000000 - 0.7500000000 0.2500000000 0.5000000000 - 0.9166666667 0.3333333333 0.5000000000 - 0.7500000000 0.5000000000 0.0000000000 - 0.8333333333 0.6666666667 0.0000000000 - 0.7500000000 0.5000000000 0.5000000000 - 0.9166666667 0.5833333333 0.5000000000 - 0.7500000000 0.7500000000 0.0000000000 - 0.8333333333 0.9166666667 0.0000000000 - 0.7500000000 0.7500000000 0.5000000000 - 0.9166666667 0.8333333333 0.5000000000 -Sorting the bands now: -We will read 80 distinct orbitals. -There are 0 core states and 80 valence states. - EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended >* -B-spline mesh factor is 1 -B-spline mesh size is (28, 28, 80) -Maxmimum number of Gvecs 5059 -MeshSize = (28, 28, 80) - Valence state: ti= 0 bi= 0 energy=-0.46423 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 1 energy=-0.45240 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 72 bi= 0 energy=-0.41037 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 0 energy=-0.41037 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 0 energy=-0.41037 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti= 72 bi= 1 energy=-0.39964 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 1 energy=-0.39964 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 1 energy=-0.39964 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti=1224 bi= 0 energy=-0.30643 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 0 energy=-0.30643 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 0 energy=-0.30643 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti=1224 bi= 1 energy=-0.29780 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 1 energy=-0.29780 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 1 energy=-0.29780 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti= 48 bi= 0 energy=-0.26724 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 0 energy=-0.26724 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 0 energy=-0.26724 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti= 48 bi= 1 energy=-0.26293 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 1 energy=-0.26293 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 1 energy=-0.26293 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti= 48 bi= 2 energy=-0.23460 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 2 energy=-0.23460 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 2 energy=-0.23460 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti= 48 bi= 3 energy=-0.23132 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 3 energy=-0.23132 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 3 energy=-0.23132 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti=1224 bi= 2 energy=-0.13150 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 2 energy=-0.13150 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 2 energy=-0.13150 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti=1224 bi= 3 energy=-0.12861 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 3 energy=-0.12861 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 3 energy=-0.12861 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti=1224 bi= 4 energy=-0.07885 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 4 energy=-0.07885 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 4 energy=-0.07885 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti=1224 bi= 5 energy=-0.07664 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 5 energy=-0.07664 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 5 energy=-0.07664 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti= 0 bi= 2 energy=-0.06603 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 72 bi= 2 energy=-0.02012 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 2 energy=-0.02012 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 2 energy=-0.02012 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti= 72 bi= 3 energy=-0.01630 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 3 energy=-0.01630 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 3 energy=-0.01630 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti= 72 bi= 4 energy= 0.00034 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 4 energy= 0.00034 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 4 energy= 0.00034 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti= 0 bi= 3 energy= 0.01060 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 48 bi= 4 energy= 0.01647 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 4 energy= 0.01647 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 4 energy= 0.01647 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti= 48 bi= 5 energy= 0.01862 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 5 energy= 0.01862 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 5 energy= 0.01862 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti= 72 bi= 5 energy= 0.06742 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 5 energy= 0.06742 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 5 energy= 0.06742 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti= 72 bi= 6 energy= 0.06932 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 6 energy= 0.06932 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 6 energy= 0.06932 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti= 72 bi= 7 energy= 0.07194 k=( 0.0000, 0.3900, 0.0000) rank=0 - Valence state: ti=1728 bi= 7 energy= 0.07194 k=( 0.3377, 0.1950, -0.0000) rank=0 - Valence state: ti=1752 bi= 7 energy= 0.07194 k=( 0.3377, -0.1950, -0.0000) rank=0 - Valence state: ti=1224 bi= 6 energy= 0.12424 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 6 energy= 0.12424 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 6 energy= 0.12424 k=( 0.3377, 0.5850, 0.0000) rank=0 - Valence state: ti= 0 bi= 4 energy= 0.14306 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 5 energy= 0.14306 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 6 energy= 0.14377 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 0 bi= 7 energy= 0.14377 k=(-0.0000, 0.0000, 0.0000) rank=0 - Valence state: ti= 48 bi= 6 energy= 0.14983 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 6 energy= 0.14983 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 6 energy= 0.14983 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti= 48 bi= 7 energy= 0.17629 k=( 0.0000, 0.7800, 0.0000) rank=0 - Valence state: ti=1152 bi= 7 energy= 0.17629 k=( 0.6755, 0.3900, -0.0000) rank=0 - Valence state: ti=1200 bi= 7 energy= 0.17629 k=( 0.6755, 1.1699, 0.0000) rank=0 - Valence state: ti=1224 bi= 7 energy= 0.18091 k=( 0.6755, 0.7800, 0.0000) rank=0 - Valence state: ti=1776 bi= 7 energy= 0.18091 k=( 0.3377, 0.9750, 0.0000) rank=0 - Valence state: ti=1800 bi= 7 energy= 0.18091 k=( 0.3377, 0.5850, 0.0000) rank=0 - No rotations defined - READBANDS::PREP = 0.006158589007 - READBANDS::H5 = 0.331531657 - READBANDS::UNPACK = 0.02708810303 - READBANDS::FFT = 0.3708232051 - READBANDS::PHASE = 0.04786182899 - READBANDS::SPLINE = 0.569983497 - READBANDS::SUM = 1.352780428 -TIMER EinsplineSetBuilder::ReadBands 1.360694225 - Using Identity for the LCOrbitalSet - Creating a new SPO set updet - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. -SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object. - Using Identity for the LCOrbitalSet - Creating a new SPO set downdet - JastrowBuilder::addOneBody(xmlNodePtr) - - Using BsplineBuilder for one-body jastrow with B-spline functions - BsplineJastrowBuilder::put(xmlNodePtr) - BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) - Distance table for AA: source/target = e - PBC=bulk Orthorhombic=no - Setting Rmax = 6.33805 Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 e_e - Distance table for AB: source = ion0 target = e - PBC=bulk Orthorhombic=no - Setting Rmax = 6.33805 Using bonding box/reduced coordinates - ... ParticleSet::addTable Create Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - BsplineFunctor::put(xmlNodePtr) - size = 10 parameters - cusp = 0 - rcut = 6.4 -Parameter Name Value -ce_0 -0.8269243054 1 1 ON 0 -ce_1 -0.6979354501 1 1 ON 1 -ce_2 -0.5859097154 1 1 ON 2 -ce_3 -0.4357887352 1 1 ON 3 -ce_4 -0.3021893751 1 1 ON 4 -ce_5 -0.2006991622 1 1 ON 5 -ce_6 -0.1254697295 1 1 ON 6 -ce_7 -0.06755847334 1 1 ON 7 -ce_8 -0.02921669005 1 1 ON 8 -ce_9 -0.008280690139 1 1 ON 9 -Adding function of type 0 for atom 0. -Adding function of type 0 for atom 1. -Adding function of type 0 for atom 2. -Adding function of type 0 for atom 3. -Adding function of type 0 for atom 4. -Adding function of type 0 for atom 5. -Adding function of type 0 for atom 6. -Adding function of type 0 for atom 7. -Adding function of type 0 for atom 8. -Adding function of type 0 for atom 9. -Adding function of type 0 for atom 10. -Adding function of type 0 for atom 11. -Adding function of type 0 for atom 12. -Adding function of type 0 for atom 13. -Adding function of type 0 for atom 14. -Adding function of type 0 for atom 15. -Adding function of type 0 for atom 16. -Adding function of type 0 for atom 17. -Adding function of type 0 for atom 18. -Adding function of type 0 for atom 19. -Adding function of type 0 for atom 20. -Adding function of type 0 for atom 21. -Adding function of type 0 for atom 22. -Adding function of type 0 for atom 23. -Adding function of type 0 for atom 24. -Adding function of type 0 for atom 25. -Adding function of type 0 for atom 26. -Adding function of type 0 for atom 27. -Adding function of type 0 for atom 28. -Adding function of type 0 for atom 29. -Adding function of type 0 for atom 30. -Adding function of type 0 for atom 31. -Adding function of type 0 for atom 32. -Adding function of type 0 for atom 33. -Adding function of type 0 for atom 34. -Adding function of type 0 for atom 35. -Adding function of type 0 for atom 36. -Adding function of type 0 for atom 37. -Adding function of type 0 for atom 38. -Adding function of type 0 for atom 39. -Adding function of type 0 for atom 40. -Adding function of type 0 for atom 41. -Adding function of type 0 for atom 42. -Adding function of type 0 for atom 43. -Adding function of type 0 for atom 44. -Adding function of type 0 for atom 45. -Adding function of type 0 for atom 46. -Adding function of type 0 for atom 47. -Adding function of type 0 for atom 48. -Adding function of type 0 for atom 49. -Adding function of type 0 for atom 50. -Adding function of type 0 for atom 51. -Adding function of type 0 for atom 52. -Adding function of type 0 for atom 53. -Adding function of type 0 for atom 54. -Adding function of type 0 for atom 55. -Adding function of type 0 for atom 56. -Adding function of type 0 for atom 57. -Adding function of type 0 for atom 58. -Adding function of type 0 for atom 59. -Adding function of type 0 for atom 60. -Adding function of type 0 for atom 61. -Adding function of type 0 for atom 62. -Adding function of type 0 for atom 63. - JastrowBuilder::addTwoBody(xmlNodePtr) - BsplineJastrowBuilder::put(xmlNodePtr) - ... ParticleSet::addTable Reuse Table #0 e_e - ... ParticleSet::addTable Reuse Table #0 e_e - BsplineJastrowBuilder adds a functor with cusp = -0.25 - BsplineFunctor::put(xmlNodePtr) - size = 10 parameters - cusp = -0.25 - rcut = 6.4 -Parameter Name Value -uu_0 0.4711034598 1 1 ON 0 -uu_1 0.3477682534 1 1 ON 1 -uu_2 0.2444507503 1 1 ON 2 -uu_3 0.167705049 1 1 ON 3 -uu_4 0.1117919405 1 1 ON 4 -uu_5 0.0732871982 1 1 ON 5 -uu_6 0.04620784578 1 1 ON 6 -uu_7 0.02729812651 1 1 ON 7 -uu_8 0.01452638626 1 1 ON 8 -uu_9 0.006319218188 1 1 ON 9 - BsplineJastrowBuilder adds a functor with cusp = -0.5 - BsplineFunctor::put(xmlNodePtr) - size = 10 parameters - cusp = -0.5 - rcut = 6.4 -Parameter Name Value -ud_0 0.6714508243 1 1 ON 0 -ud_1 0.443347866 1 1 ON 1 -ud_2 0.2901393541 1 1 ON 2 -ud_3 0.1889089821 1 1 ON 3 -ud_4 0.1227261701 1 1 ON 4 -ud_5 0.07930574137 1 1 ON 5 -ud_6 0.04958333177 1 1 ON 6 -ud_7 0.02924651889 1 1 ON 7 -ud_8 0.01515786303 1 1 ON 8 -ud_9 0.006069726798 1 1 ON 9 - HamiltonianPool::put - QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #0 e_e - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 e_e - - Creating CoulombHandler with the optimal breakup. - KContainer initialised with cutoff 12.07976777 - finding kc: 2.366659649 , -1 - LRBreakp parameter Kc =2.366659649 - Continuum approximation in k = [12.07976777,946.6638595) - PBCAA self-interaction term -61.36837909 - PBCAA total constant -203.9505391 - Maximum K shell 61 - Number of k vectors 830 - Fixed Coulomb potential for e - e-e Madelung Const. =-0.08656053146 - Vtot =0 - QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian - Creating Coulomb potential ion0-ion0 - ForceBase::ForceBase - Distance table for AA: source/target = ion0 - PBC=bulk Orthorhombic=no - Setting Rmax = 6.33805 Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 ion0_ion0 - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 - Clone CoulombHandler. - PBCAA self-interaction term -245.4735164 - PBCAA total constant -388.0556764 - Maximum K shell 61 - Number of k vectors 830 - Fixed Coulomb potential for ion0 - e-e Madelung Const. =-0.08656053146 - Vtot =-270.825436 - QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian - - ECPotential builder for pseudopotential - - Adding pseudopotential for C - Linear grid ri=0 rf=10 npts = 10001 - ECPComponentBuilder::buildSemiLocalAndLocal - Assuming Hartree unit - Number of angular momentum channels 2 - Maximum angular momentum channel 1 - Creating a Linear Grid Rmax=1.7 - Using global grid with delta = 0.001 - Making L=1 a local potential with a radial cutoff of 9.998 - NonLocalECPComponent::resize_warrays - Non-local pseudopotential parameters - Maximum angular mementum = 0 - Number of non-local channels = 1 - l(0)=0 - Cutoff radius = 1.7 - Spherical grids and weights: - 1 0 0 0.08333333333 - -1 1.224646799e-16 0 0.08333333333 - 0.4472135955 0.894427191 0 0.08333333333 - -0.4472135955 0.7236067977 0.5257311121 0.08333333333 - 0.4472135955 0.2763932023 0.8506508084 0.08333333333 - -0.4472135955 -0.2763932023 0.8506508084 0.08333333333 - 0.4472135955 -0.7236067977 0.5257311121 0.08333333333 - -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333 - 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333 - -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333 - 0.4472135955 0.2763932023 -0.8506508084 0.08333333333 - -0.4472135955 0.7236067977 -0.5257311121 0.08333333333 - Maximum cutoff radius 1.7 - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - CoulombPBCABTemp::CoulombPBCABTemp - ... ParticleSet::addTable Reuse Table #1 ion0_e - Clone CoulombHandler. - Constant of PBCAB 285.1643201 - Maximum K shell 61 - Number of k vectors 830 - CoulombPBCABTemp::add - Setting a linear grid=[0,6.338046963) number of grid =6339 - Creating the short-range pseudopotential for species 0 - QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - - Using NonLocalECP potential - Maximum grid on a sphere for NonLocalECPotential: 12 - QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian - - QMCHamiltonian::add2WalkerProperty added - 5 to P::PropertyList - 0 to P::Collectables - starting Index of the observables in P::PropertyList = 9 - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 -========================================================= - Summary of QMC systems -========================================================= -ParticleSetPool has: - - ParticleSet e : 0 128 256 - - 256 - - u 0.8007602858 0.588708947 12.26878839 - u 9.06504491 15.47301338 11.84551228 - u -0.5478468634 3.573349165 0.2546397166 - u 0.3493221087 1.682979363 0.1646677 - u 0.1717394156 1.060026718 6.314766358 - u 9.480859921 15.50265369 7.204640831 - u 2.971926571 1.63273119 7.145302187 - u 2.474629861 1.926046765 5.448624112 - u -2.124446086 5.069591542 12.50844426 - u -2.736905272 4.792035592 12.04324256 - u -2.275823656 7.570644567 0.6449007794 - u -1.948586366 7.217410807 0.8702493099 - u -1.361242917 4.289404072 5.943697177 - u -1.807133864 3.33506831 5.701645993 - u -1.062233747 5.424932503 6.18841343 - u 0.05093045552 6.256258535 6.943472617 - u -3.706465479 8.382810394 0.3931865147 - u -4.186319834 7.399730644 11.96377424 - u -4.506701774 10.15561777 11.78716861 - u -4.563788464 9.992925914 0.7658053129 - u -4.482734966 9.05226404 6.701856478 - u -4.172433721 7.230333708 6.831350273 - u -2.846173798 8.669955619 6.931326479 - u -2.458069488 8.399730273 6.710616451 - u 11.02012719 12.03546136 0.8845839747 - u 11.78942511 11.1482334 12.17361113 - u -8.008758213 15.02130204 0.1562215558 - u -7.3891726 15.7390569 12.47076037 - u -6.155406253 12.11049672 7.029994605 - u -6.660988488 11.99490623 7.360924352 - u -3.627092045 13.29811252 6.039893704 - u -4.915011339 14.46357918 6.248810398 - u 3.584760221 0.1179049171 12.62189888 - u 5.211426175 0.08030623425 0.9127758187 - u 4.60281725 2.961898683 11.6393495 - u 5.186929791 3.553679134 12.34098019 - u 4.577540239 1.028249225 6.639710912 - u 5.577261938 0.3472423023 6.75654842 - u 6.917258532 0.4290079309 6.899728404 - u 6.330119054 1.426576252 7.191773413 - u 3.370345407 4.246192405 0.1196830849 - u 2.372438081 4.378085063 1.014320091 - u 2.142499191 7.686620917 0.4153592281 - u 2.190928069 7.373708026 11.8398984 - u 1.387017453 3.876881793 6.838196044 - u 2.62914282 3.561402378 7.256682852 - u 4.001247276 4.58285971 6.004675033 - u 4.126340186 5.527314172 7.26208291 - u -0.4143711546 7.746361276 11.73467831 - u -0.1220210354 9.079400294 12.37449809 - u -0.3436897745 11.43689604 0.7425049855 - u 0.8074363637 10.4601804 0.6502876727 - u -0.1027052601 8.789068732 5.55997253 - u -0.4969401404 7.185456534 6.724465372 - u 3.336837838 9.089416108 6.526252894 - u 2.925199197 10.24392906 6.619301495 - u -3.155860743 11.59158616 12.20484529 - u -2.701001019 11.35971583 0.6990194919 - u -1.512534988 15.15800214 12.09181906 - u -1.736238806 14.02196928 12.17751772 - u -2.961501501 11.25243932 6.096588639 - u -1.402453878 12.60997363 6.181031082 - u 0.5895974848 13.39777324 7.235407644 - u 0.6260113185 14.0738211 6.923257598 - u 8.266948314 0.1156847397 12.41340948 - u -0.3746303752 15.10570677 12.634941 - u 9.500184788 3.616312422 12.17856133 - u 10.10636925 2.012505261 12.44355419 - u -0.2690672763 15.11101833 6.621421114 - u 9.626117562 0.2770075262 5.352197148 - u 10.71390182 1.253700537 5.780237645 - u 11.27226505 0.5005783431 5.773718032 - u 7.106158931 4.054132065 11.61017177 - u 6.915245732 4.456172522 11.69298321 - u 6.701830309 5.710265666 12.40680849 - u 6.491516336 6.21989304 0.8217107031 - u 6.26959913 4.150984464 5.538771007 - u 6.660046076 4.913620699 5.819378276 - u 8.990042441 5.915474785 5.466616382 - u 9.979859718 4.805121312 5.726063381 - u 5.240395191 8.30739603 11.81413252 - u 4.011322303 7.294593829 0.4063773794 - u 5.062559116 10.21448667 11.83521351 - u 4.441454659 9.688006255 0.03112062326 - u 3.826878594 8.378477927 5.729459526 - u 4.441895526 7.364483024 7.133100439 - u 7.331212386 9.712852908 5.374213394 - u 5.985905489 9.748425099 6.114653008 - u 3.366622276 11.873164 0.1595380516 - u 2.197965431 13.01141454 12.15011184 - u 2.755679823 14.16487767 11.89904462 - u 2.111739044 15.7705244 12.35247707 - u 2.655997312 12.28382378 7.340238434 - u 2.752176865 11.57413288 7.181873443 - u 5.118823714 12.97698909 5.481903711 - u 5.386209376 13.80130788 7.025428035 - u 14.2160529 0.4273013089 0.9496843074 - u 4.1012348 15.21174172 12.47148517 - u 14.37065581 3.673416629 12.62343067 - u 13.12932611 3.127677057 0.528720015 - u 3.602392266 15.96272483 6.516901173 - u 4.340162669 15.16333637 6.735580561 - u 15.32676172 1.473548684 6.818449793 - u 16.82963144 1.751720806 7.164222228 - u 12.53249118 4.103327514 0.5735539995 - u 11.0427709 4.341569228 11.83146324 - u 10.89846724 7.123909775 0.6734148464 - u 12.17326653 7.30935648 0.7073409914 - u 12.00097831 3.020847573 6.328904132 - u 10.80512342 3.408292534 6.032224526 - u 14.71852506 4.67508107 6.048181593 - u 13.39781258 5.569072169 5.440243375 - u 8.33430092 8.371103184 0.3432670225 - u 10.00349104 8.689384807 12.16609071 - u 10.03162564 9.999896631 12.40763136 - u 9.672199981 11.05526851 0.958059474 - u 9.603771923 8.60975615 5.468733819 - u 10.33421084 8.337957192 6.430634294 - u 10.6320207 9.710933283 6.593109936 - u 10.55372039 9.425264546 6.33750883 - u 6.740304338 12.47655916 0.9713500576 - u 7.083780049 11.44331414 0.8556687692 - u 6.803295171 14.59113648 11.63105795 - u 6.508195611 13.85754567 12.35384373 - u 6.015997077 11.91054102 6.786580644 - u 6.972653166 12.87808189 7.060912971 - u 8.879617346 13.37346489 5.351888503 - u 8.91193147 14.30188831 6.822639022 - d -0.1891584964 1.009437136 12.36153267 - d -8.589227879 15.68345578 11.99607121 - d 0.1085436806 2.489366509 1.050495102 - d 0.1951166503 3.701750418 12.38911873 - d 9.694524879 15.33660112 5.706291305 - d -8.715391336 15.79536109 7.180450538 - d 1.301032681 1.268780456 6.023861113 - d 2.541314794 0.3412275768 6.015066608 - d 15.62785756 3.904216549 0.8456314865 - d -1.643878063 3.530734694 12.01131101 - d -2.923228728 7.254962287 0.7091045392 - d -1.761529735 6.983909101 0.8731056711 - d 15.62214572 3.806673329 5.517079265 - d 16.29794889 3.108468869 6.893023657 - d 0.7708494451 5.108192339 5.637564174 - d -1.05596614 5.535905695 6.44421312 - d 13.23952208 8.70477767 12.20339799 - d 13.96281041 8.026091974 1.073646307 - d -5.390150779 11.02226235 11.94929435 - d -4.552061635 11.80259805 0.1301431441 - d 13.39861584 7.519441297 7.085533364 - d -3.899624268 7.580286799 6.940594831 - d -2.684479891 8.512606713 6.82817211 - d -1.942691191 8.54465538 6.865588407 - d -5.968625722 11.74645113 0.1555847402 - d -6.391340459 12.92284809 12.34896043 - d -7.32900205 15.22181596 11.76819169 - d -7.37658076 14.57137174 11.69905351 - d 10.61963936 12.44259831 6.433372905 - d -7.189864094 12.98553936 6.880943514 - d -3.757497732 13.85754152 5.926517563 - d -5.572431162 13.03892719 6.731261222 - d 5.20572414 0.477710502 11.89011673 - d -4.353288521 15.63611169 11.76009416 - d 4.293836152 3.242225255 11.8299776 - d 4.908788273 1.744194404 0.4490485421 - d 4.761894357 0.2497160839 5.29928037 - d 3.707725498 0.3434289825 5.955955087 - d 6.984675016 0.4896748153 6.99081019 - d 7.657011689 1.400997385 7.167008591 - d 1.278496927 3.982890621 12.44059446 - d 2.756559844 3.238112507 0.5866403277 - d 3.3576833 6.417145569 0.02601467347 - d 1.498262474 7.305144775 12.33128028 - d 3.190438128 3.569092632 6.779731246 - d 1.2659753 4.099987015 6.177089548 - d 3.860695804 4.708767435 6.640081692 - d 4.983512325 4.615915294 5.649774762 - d 0.340897196 8.335035211 0.9795337201 - d 0.9097826704 7.568417898 0.2974698772 - d 0.4549733944 11.27322378 0.8145190289 - d 0.7418633551 11.43078017 0.3571408022 - d -0.6058462253 8.730565714 6.913614285 - d -0.8073804746 7.376557192 6.539333582 - d 1.919953729 8.743630891 7.08672974 - d 2.602213436 8.428697521 5.968143054 - d -2.605595749 11.8645654 1.01353119 - d -1.339750811 12.30442219 12.31105784 - d -2.776763081 13.79613456 12.61444958 - d -2.257734734 14.27992494 11.7221468 - d -2.227723622 11.36958665 5.541638862 - d -3.240974838 12.08407633 6.899823745 - d -0.4011422388 12.50343278 6.713762562 - d -0.3504039674 12.53943144 5.843638442 - d 10.1880214 0.5404926341 0.2765961695 - d 9.594078559 0.06897811006 1.031318638 - d 9.2550445 3.739617261 0.199510807 - d 9.625905072 2.122195288 11.82067755 - d 9.510934851 0.0710083427 7.389232984 - d 0.3339698121 15.9735258 5.326554989 - d 11.42495197 2.389148027 6.205888886 - d 12.35881869 2.016441608 6.744023407 - d 7.972470273 4.182198717 0.3713537651 - d 7.39000674 3.144985927 12.22531937 - d 6.247920182 6.711297061 0.7892238878 - d 6.344432918 6.5347411 0.8499250373 - d 7.483171599 4.692614321 5.663439959 - d 7.999549927 3.947167581 6.020983816 - d 8.753911483 4.81033898 7.072566572 - d 8.454456528 5.550995238 6.972717711 - d 5.079691337 7.072573531 0.05709837561 - d 4.800877013 8.709057235 11.83679182 - d 3.916776447 11.48587924 0.2445162638 - d 4.176733314 11.59654843 0.4436492613 - d 4.769119351 7.14887082 6.901336744 - d 5.444318817 7.701849232 5.706321215 - d 7.94563161 9.394863427 5.874962719 - d 6.102144903 9.737325074 6.861813244 - d 1.567878239 11.90900277 0.7410869508 - d 1.25436938 12.14996176 12.6315999 - d 2.964267576 14.42368516 0.7915170447 - d 2.887958523 14.17673459 0.6976265277 - d 1.32109567 12.36444637 6.081109166 - d 1.467774977 11.44350989 6.247252652 - d 4.580844387 12.49755106 6.873085367 - d 5.583415992 13.13404139 5.892077572 - d 5.67973621 16.07035456 12.37000865 - d 13.5931473 0.05886606858 1.010320206 - d 12.99001077 2.402000611 0.3822931036 - d 13.58088088 3.328052476 0.7759138136 - d 12.89140376 0.1416704542 6.419744283 - d 3.739371081 15.77052657 5.883774786 - d 15.79376334 0.4743776052 5.931982778 - d 15.93260764 1.230603996 7.348748285 - d 11.01887453 4.634725032 0.6442237788 - d 11.29518827 3.977831365 1.020180009 - d 10.55375645 6.723581869 12.64980561 - d 11.84278686 5.778530133 12.19250491 - d 11.11425331 4.762795809 5.746283865 - d 11.60076613 4.637814193 7.221765316 - d 13.63161482 4.451343496 6.791431992 - d 14.02355281 4.554346488 7.032739493 - d 8.609316808 7.243660716 12.55610205 - d 8.904246232 7.516011608 11.83694638 - d 8.376960679 10.86657904 12.14482168 - d 9.528907597 9.691286316 12.6593683 - d 8.873188111 7.077760742 6.453569499 - d 8.487498415 8.178336019 7.027448515 - d 11.1049999 8.934173607 5.522442241 - d 11.07087327 9.308119953 5.423864851 - d 7.5984116 12.66009844 0.6592417439 - d 7.614888893 12.75069561 0.5487928529 - d 7.509531948 14.32056222 0.8176570805 - d 6.057303887 15.24739008 0.2825337074 - d 7.951564771 11.6468713 6.448319373 - d 6.349739112 11.24749216 6.586517091 - d 8.494666688 13.85496635 6.902085074 - d 9.376084408 14.15316384 7.125332195 - - ParticleSet ion0 : 0 64 - - 64 - - C 0 0 0 - C -2.325439852e-12 2.685252614 0 - C 0 0 6.338046963 - C 2.325496979 1.342626307 6.338046963 - C -2.325496979 4.027878921 0 - C -2.325496979 6.713131535 0 - C -2.325496979 4.027878921 6.338046963 - C 2.325809056e-12 5.370505228 6.338046963 - C -4.650993958 8.055757841 0 - C -4.650993958 10.74101046 0 - C -4.650993958 8.055757841 6.338046963 - C -2.325496979 9.398384148 6.338046963 - C -6.976490937 12.08363676 0 - C -6.976490937 14.76888938 0 - C -6.976490937 12.08363676 6.338046963 - C -4.650993958 13.42626307 6.338046963 - C 4.650993958 0 0 - C 4.650993958 2.685252614 0 - C 4.650993958 0 6.338046963 - C 6.976490937 1.342626307 6.338046963 - C 2.325496979 4.027878921 0 - C 2.325496979 6.713131535 0 - C 2.325496979 4.027878921 6.338046963 - C 4.650993958 5.370505228 6.338046963 - C 1.776356839e-15 8.055757841 0 - C -2.323663495e-12 10.74101046 0 - C 1.776356839e-15 8.055757841 6.338046963 - C 2.325496979 9.398384148 6.338046963 - C -2.325496979 12.08363676 0 - C -2.325496979 14.76888938 0 - C -2.325496979 12.08363676 6.338046963 - C 2.327585413e-12 13.42626307 6.338046963 - C 9.301987917 0 0 - C 9.301987917 2.685252614 0 - C 9.301987917 0 6.338046963 - C 11.6274849 1.342626307 6.338046963 - C 6.976490937 4.027878921 0 - C 6.976490937 6.713131535 0 - C 6.976490937 4.027878921 6.338046963 - C 9.301987917 5.370505228 6.338046963 - C 4.650993958 8.055757841 0 - C 4.650993958 10.74101046 0 - C 4.650993958 8.055757841 6.338046963 - C 6.976490937 9.398384148 6.338046963 - C 2.325496979 12.08363676 0 - C 2.325496979 14.76888938 0 - C 2.325496979 12.08363676 6.338046963 - C 4.650993958 13.42626307 6.338046963 - C 13.95298187 0 0 - C 13.95298187 2.685252614 0 - C 13.95298187 0 6.338046963 - C 16.27847885 1.342626307 6.338046963 - C 11.6274849 4.027878921 0 - C 11.6274849 6.713131535 0 - C 11.6274849 4.027878921 6.338046963 - C 13.95298187 5.370505228 6.338046963 - C 9.301987917 8.055757841 0 - C 9.301987917 10.74101046 0 - C 9.301987917 8.055757841 6.338046963 - C 11.6274849 9.398384148 6.338046963 - C 6.976490937 12.08363676 0 - C 6.976490937 14.76888938 0 - C 6.976490937 12.08363676 6.338046963 - C 9.301987917 13.42626307 6.338046963 - - Hamiltonian h0 - Kinetic Kinetic energy - ElecElec CoulombPBCAA potential: e_e - IonIon CoulombPBCAA potential: ion0_ion0 - LocalECP CoulombPBCAB potential source: ion0 - NonLocalECP NonLocalECPotential: ion0 - -========================================================= - Start VMCSingleOMP - File Root ref.s000 append = no -========================================================= - Walker Check Points are dumped every 90 block. - Walker Samples are dumped every 10 steps. - timestep = 2 - blocks = 8 - steps = 10 - substeps = 1 - current = 0 - walkers = 0 - Adding 8 walkers to 0 existing sets - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 14 - CloneManager::makeClones makes 8 clones for W/Psi/H. - Cloning methods for both Psi and H are used - Initial partition of walkers 0 1 2 3 4 5 6 7 8 - PbyP moves with drift, using VMCUpdatePbyPWithDriftFast - - Samples are dumped in memory every 10 steps - Total Sample Size =8192 - Sample Size per node=64 - Sample size for thread 0 = 8 - Sample size for thread 1 = 8 - Sample size for thread 2 = 8 - Sample size for thread 3 = 8 - Sample size for thread 4 = 8 - Sample size for thread 5 = 8 - Sample size for thread 6 = 8 - Sample size for thread 7 = 8 -DiracDeterminantBase::buffer 178.4177 374784 0.000476055 0.174236 TIMER -DiracDeterminantBase::inverse 6.0290 4096 0.001471935 0.005888 TIMER -DiracDeterminantBase::ratio 160.5371 298474682 0.000000538 0.156775 TIMER -DiracDeterminantBase::spoval 5111.2576 250761756 0.000020383 4.991463 TIMER -DiracDeterminantBase::spovgl 2099.7819 23857822 0.000088012 2.050568 TIMER -DiracDeterminantBase::update 271.9907 7775586 0.000034980 0.265616 TIMER -EinsplineSetExtended::VGL 2041.0658 23853726 0.000085566 1.993228 TIMER -EinsplineSetExtended::VGLMatrix 42.6104 4096 0.010402920 0.041612 TIMER -EinsplineSetExtended::ValueOnly 4957.4820 250761756 0.000019770 4.841291 TIMER -Hamiltonian::ElecElec 101.8557 93184 0.001093060 0.099468 TIMER -Hamiltonian::IonIon 0.0603 93184 0.000000647 0.000059 TIMER -Hamiltonian::Kinetic 0.4147 93184 0.000004450 0.000405 TIMER -Hamiltonian::LocalECP 60.1762 93184 0.000645778 0.058766 TIMER -Hamiltonian::NonLocalECP 17494.7881 93184 0.187744550 17.084754 TIMER -ParticleSet::makeMove 970.3750 23853726 0.000040680 0.947632 TIMER -ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::advance 26248.7883 92160 0.284817581 25.633582 TIMER -VMCUpdatePbyP::energy 17456.1271 92160 0.189411102 17.046999 TIMER -VMCUpdatePbyP::movePbyP 4058.0814 92160 0.044033001 3.962970 TIMER -VMCUpdatePbyP::updateMBO 2224.9161 92160 0.024141885 2.172770 TIMER -libeinspline 4840.7548 275139770 0.000017594 4.727300 TIMER -==================================================== - SimpleFixedNodeBranch::finalize after a VMC block - QMC counter = 0 - time step = 2 - reference energy = -363.895 - reference variance = 3.5923 -==================================================== - QMC Execution time = 29.9111144 secs -Creating DMCMP for the qmc driver - -========================================================= - Start DMCOMP - File Root ref.s001 append = no -========================================================= - Walker Check Points are dumped every 510 block. - Walker Samples are dumped every 510 steps. - timestep = 0.02 - blocks = 50 - steps = 10 - substeps = 1 - current = 0 - walkers = 8 - Using the current 8 walkers. - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 14 - EstimatorManager::add replace LocalEnergy estimator. - DMCOMP::resetUpdateEngines - Cannot make clones again. Use existing 8 clones - Creating WalkerController: target number of walkers = 8192 - Using WalkerControlMPI for dynamic population control. - START ALL OVER - WalkerControlBase parameters - maxCopy = 2 - QMC counter = 1 - time step = 0.02 - effective time step = 0.02 - trial energy = -363.8947065 - reference energy = -363.8947065 - Feedback = 1 - reference variance = 3.592301798 - target walkers = 8192 - branch cutoff = 50 75 - Max and mimum walkers per node= 129 13 - QMC Status (BranchMode) = 00001101 - Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64 - Updates by particle-by-particle moves using fast gradient version - DMC moves are rejected when a node crossing is detected -SimpleFixedNodeBranch::checkParameters - Average Energy of a population = -363.932 - Energy Variance = 3.54492 - - Fluctuating population - Persisent walkers are killed after 1 MC sweeps - BranchInterval = 1 - Steps per block = 10 - Number of blocks = 50 - - DMC Engine Initialization = 2.994570293 secs - - Warmup is completed after 100 - - TauEff = 0.01969529718 - TauEff/Tau = 0.9847648589 - Etrial = -364.864674 - Running average of energy = -364.8279035 - Variance = 12.68465682 -branch cutoff = 125 187.5 -DMCUpdatePbyP::advance 1266730.4587 512000 2.474082927 1237.041464 TIMER -DMCUpdatePbyP::energy 793027.4984 4196372 0.188979313 774.440916 TIMER -DMCUpdatePbyP::movePbyP 225184.8555 4196372 0.053661795 219.907085 TIMER -DMCUpdatePbyP::updateMBO 133946.3864 5859753 0.022858709 130.807018 TIMER -DiracDeterminantBase::buffer 8519.0357 16901804 0.000504031 8.319371 TIMER -DiracDeterminantBase::inverse 138.1950 99932 0.001382890 0.134956 TIMER -DiracDeterminantBase::ratio 7416.0374 13467985554 0.000000551 7.242224 TIMER -DiracDeterminantBase::spoval 229632.5938 11311822092 0.000020300 224.250580 TIMER -DiracDeterminantBase::spovgl 93695.1537 1078148081 0.000086904 91.499173 TIMER -DiracDeterminantBase::update 34239.6549 1078677215 0.000031742 33.437163 TIMER -EinsplineSetExtended::VGL 91749.6622 1078031765 0.000085108 89.599279 TIMER -EinsplineSetExtended::VGLMatrix 1214.0141 116316 0.010437206 1.185561 TIMER -EinsplineSetExtended::ValueOnly 222722.3846 11311822092 0.000019689 217.502329 TIMER -Hamiltonian::ElecElec 4616.4599 4204564 0.001097964 4.508262 TIMER -Hamiltonian::IonIon 2.7454 4204564 0.000000653 0.002681 TIMER -Hamiltonian::Kinetic 19.2862 4204564 0.000004587 0.018834 TIMER -Hamiltonian::LocalECP 2737.4512 4204564 0.000651067 2.673292 TIMER -Hamiltonian::NonLocalECP 787185.9100 4204564 0.187221769 768.736240 TIMER -ParticleSet::makeMove 44198.2043 1078031765 0.000040999 43.162309 TIMER -ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::advance 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::energy 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::movePbyP 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::updateMBO 0.0000 0 0.000000000 0.000000 TIMER -WalkerControlMPI::branch 7154.4512 63872 0.112012325 6.986769 TIMER -WalkerControlMPI::loadbalance 902.8646 63872 0.014135530 0.881704 TIMER -WalkerControlMPI::pre-loadbalance 6251.2648 63872 0.097871755 6.104751 TIMER -libeinspline 217229.1044 12404742305 0.000017512 212.137797 TIMER -==================================================== - SimpleFixedNodeBranch::finalize after a DMC block - QMC counter = 1 - time step = 0.02 - effective time step = 0.019695 - trial energy = -364.954 - reference energy = -364.961 - reference variance = 12.6847 - target walkers = 8192 - branch cutoff = 125 187.5 - Max and mimum walkers per node= 129 13 - Feedback = 1 - QMC Status (BranchMode) = 00001111 -==================================================== - QMC Execution time = 1384.828119 secs - Total Execution time = 1414.746302 secs - -========================================================= - A new xml input file : ref.s001.cont.xml -Application 75634 resources: utime ~1287797s, stime ~20654s diff --git a/examples/attic/sc12_qmc/gr4x4x1/qmc.xml b/examples/attic/sc12_qmc/gr4x4x1/qmc.xml deleted file mode 100644 index 69f7a1f8b8..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/qmc.xml +++ /dev/null @@ -1,61 +0,0 @@ - - - - legacy - - - - - - - - - - - - - - - - - - -0.8269243054 -0.6979354501 -0.5859097154 -0.4357887352 -0.3021893751 -0.2006991622 -0.1254697295 -0.06755847334 -0.02921669005 -0.008280690139 - - - - - 0.4711034598 0.3477682534 0.2444507503 0.167705049 0.1117919405 0.0732871982 0.04620784578 0.02729812651 0.01452638626 0.006319218188 - - - 0.6714508243 0.443347866 0.2901393541 0.1889089821 0.1227261701 0.07930574137 0.04958333177 0.02924651889 0.01515786303 0.006069726798 - - - - - - - - - - - - - - yes - VMCBLOCKS - 10 - VMCWALKERS - DMCSAMPLES - 10 - 2.0 - - - - yes - 100 - 50 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/gr4x4x1/ref.analysis.out b/examples/attic/sc12_qmc/gr4x4x1/ref.analysis.out deleted file mode 100644 index 087eb6ff03..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/ref.analysis.out +++ /dev/null @@ -1,31 +0,0 @@ -DMC energy and its errorbar - $energy.pl ref.s001.dmc.dat 200 -LocalEnergy = -364.9639 +/- 0.0037 -Variance = 12.815 +/- 0.030 -Weight = 8283 +/- 69 -NumOfWalkers = 8284 +/- 71 -AvgSentWalkers = 0.6879 +/- 0.0034 -TrialEnergy = -364.9700 +/- 0.0081 -DiffEff = 0.9847526 +/- 0.0000082 -LivingFraction = 0.976119 +/- 0.000091 - -Time to solution: total run time - $grep Execution qmc.log - QMC Execution time = 29.9111144 secs - QMC Execution time = 1384.828119 secs - Total Execution time = 1414.746302 secs - -Efficiency: - $energy.pl ref.s001.scalar.dat 20 -LocalEnergy = -364.9626 +/- 0.0035 -Variance = 12.8 +/- 2.6 -LocalPotential = -640.943 +/- 0.094 -Kinetic = 275.980 +/- 0.093 -ElecElec = -11.878 +/- 0.048 -IonIon = -270.8254360 +/- 0.0000023 -LocalECP = -399.43 +/- 0.13 -NonLocalECP = 41.190 +/- 0.027 -BlockWeight = 82831 +/- 261 -BlockCPU = 27.27 +/- 0.21 -AcceptRatio = 0.9911466 +/- 0.0000037 -Efficiency = 3037.447 +/- 0.000 diff --git a/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s000.scalar.dat b/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s000.scalar.dat deleted file mode 100644 index 805efedc34..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s000.scalar.dat +++ /dev/null @@ -1,9 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -3.6364793762e+02 1.3225314311e+05 -6.3671802450e+02 2.7307008688e+02 -1.1731136064e+01 -2.7082543605e+02 -3.9401381254e+02 3.9852360143e+01 1.0240000000e+04 2.8415107992e+00 3.1831169128e-01 - 1 -3.6383880649e+02 1.3239181173e+05 -6.3890112746e+02 2.7506232097e+02 -1.1426723032e+01 -2.7082543605e+02 -3.9770216354e+02 4.1053195159e+01 1.0240000000e+04 2.8481230611e+00 3.1792411804e-01 - 2 -3.6382905826e+02 1.3238444789e+05 -6.3916471249e+02 2.7533565423e+02 -1.1612075607e+01 -2.7082543605e+02 -3.9762619547e+02 4.0898994635e+01 1.0240000000e+04 2.8503862611e+00 3.1802635193e-01 - 3 -3.6387270743e+02 1.3241633185e+05 -6.3931353301e+02 2.7544082558e+02 -1.1366792702e+01 -2.7082543605e+02 -3.9840089085e+02 4.1279586583e+01 1.0240000000e+04 2.8548742675e+00 3.1752929687e-01 - 4 -3.6392432392e+02 1.3245356892e+05 -6.3910921178e+02 2.7518488786e+02 -1.1321315656e+01 -2.7082543605e+02 -3.9804925747e+02 4.1086797388e+01 1.0240000000e+04 2.8566593553e+00 3.1792755127e-01 - 5 -3.6393810515e+02 1.3246346505e+05 -6.3893108088e+02 2.7499297573e+02 -1.1484403924e+01 -2.7082543605e+02 -3.9741003516e+02 4.0788794251e+01 1.0240000000e+04 2.8563899082e+00 3.1723480225e-01 - 6 -3.6378021021e+02 1.3234845145e+05 -6.3847657436e+02 2.7469636414e+02 -1.1584318958e+01 -2.7082543605e+02 -3.9698706030e+02 4.0920240944e+01 1.0240000000e+04 2.8544865607e+00 3.1791801453e-01 - 7 -3.6384250394e+02 1.3239370313e+05 -6.3926273746e+02 2.7542023352e+02 -1.1664971539e+01 -2.7082543605e+02 -3.9737716660e+02 4.0604836729e+01 1.0240000000e+04 2.8550171464e+00 3.1808547974e-01 diff --git a/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s001.dmc.dat b/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s001.dmc.dat deleted file mode 100644 index 3bcbef6cae..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s001.dmc.dat +++ /dev/null @@ -1,2001 +0,0 @@ -# Index LocalEnergy Variance Weight NumOfWalkers AvgSentWalkers TrialEnergy DiffEff LivingFraction - 0 -3.6415208668e+02 1.2783290044e+01 8.2337328487e+03 8.1920000000e+03 0.0000000000e+00 -3.6378536726e+02 9.8476320474e-01 9.7644042969e-01 - 1 -3.6419235517e+02 1.2726771181e+01 9.0630105784e+03 8.1920000000e+03 0.0000000000e+00 -3.5930005641e+02 9.8496807737e-01 9.8693847656e-01 - 2 -3.6419454584e+02 1.2597979897e+01 9.0350792230e+03 9.0530000000e+03 1.0937500000e+00 -3.6429229329e+02 9.8490454029e-01 9.7315806915e-01 - 3 -3.6427999075e+02 1.2943329614e+01 9.0016028183e+03 9.0110000000e+03 7.5000000000e-01 -3.6428983383e+02 9.8479925310e-01 9.7824880701e-01 - 4 -3.6435872060e+02 1.2540497782e+01 8.9998275820e+03 9.0110000000e+03 6.0156250000e-01 -3.6437527874e+02 9.8466201495e-01 9.7547442015e-01 - 5 -3.6436606537e+02 1.2827511541e+01 8.9834847360e+03 9.0000000000e+03 7.8125000000e-01 -3.6445278711e+02 9.8499762957e-01 9.7500000000e-01 - 6 -3.6442017091e+02 1.2498484018e+01 8.9532440996e+03 8.9640000000e+03 6.4062500000e-01 -3.6445612385e+02 9.8478935887e-01 9.7690763052e-01 - 7 -3.6443675969e+02 1.2917310230e+01 8.9435585758e+03 8.9590000000e+03 6.5625000000e-01 -3.6450967146e+02 9.8493531391e-01 9.7823417792e-01 - 8 -3.6451218709e+02 1.2710169595e+01 8.9481670893e+03 8.9590000000e+03 6.2500000000e-01 -3.6452626024e+02 9.8482297263e-01 9.7600178591e-01 - 9 -3.6454511536e+02 1.2822806103e+01 8.9382746200e+03 8.9520000000e+03 7.5781250000e-01 -3.6460090599e+02 9.8478690125e-01 9.7419571046e-01 - 10 -3.6454247000e+02 1.2910681736e+01 8.9125011806e+03 8.9270000000e+03 7.2656250000e-01 -3.6463103768e+02 9.8490895486e-01 9.7367536686e-01 - 11 -3.6462174838e+02 1.2661442356e+01 8.9063038372e+03 8.9120000000e+03 7.6562500000e-01 -3.6462671061e+02 9.8487023339e-01 9.7823159785e-01 - 12 -3.6462480596e+02 1.2891717596e+01 8.9075927491e+03 8.9230000000e+03 7.1875000000e-01 -3.6470722252e+02 9.8478765784e-01 9.7624117449e-01 - 13 -3.6462193929e+02 1.3043721281e+01 8.8939149574e+03 8.9090000000e+03 6.9531250000e-01 -3.6470870990e+02 9.8493865957e-01 9.7698956112e-01 - 14 -3.6462242435e+02 1.2662600975e+01 8.8895210855e+03 8.9050000000e+03 6.5625000000e-01 -3.6470539414e+02 9.8479510404e-01 9.7428411005e-01 - 15 -3.6470456437e+02 1.2963241689e+01 8.8668403957e+03 8.8740000000e+03 8.0468750000e-01 -3.6470239194e+02 9.8468526367e-01 9.7588460672e-01 - 16 -3.6474207212e+02 1.5255387770e+01 8.8634984690e+03 8.8760000000e+03 6.5625000000e-01 -3.6478475731e+02 9.8460834795e-01 9.7442541685e-01 - 17 -3.6471171869e+02 1.2640449211e+01 8.8391114858e+03 8.8560000000e+03 7.0312500000e-01 -3.6482000925e+02 9.8462812803e-01 9.7515808491e-01 - 18 -3.6472195660e+02 1.2611358142e+01 8.8412737268e+03 8.8530000000e+03 7.0312500000e-01 -3.6478931700e+02 9.8489953152e-01 9.7390715012e-01 - 19 -3.6473533946e+02 1.2906831562e+01 8.8406298145e+03 8.8520000000e+03 7.7343750000e-01 -3.6479944195e+02 9.8478031194e-01 9.7638951649e-01 - 20 -3.6476001743e+02 1.2837818094e+01 8.8376012833e+03 8.8480000000e+03 6.7968750000e-01 -3.6481237283e+02 9.8479760835e-01 9.7423146474e-01 - 21 -3.6475682939e+02 1.2655219771e+01 8.8085471225e+03 8.8210000000e+03 7.6562500000e-01 -3.6483399460e+02 9.8494476308e-01 9.7812039451e-01 - 22 -3.6480090397e+02 1.2759289167e+01 8.8420556486e+03 8.8530000000e+03 8.1250000000e-01 -3.6483442771e+02 9.8475408097e-01 9.7481079860e-01 - 23 -3.6475887742e+02 1.2781138112e+01 8.8420427762e+03 8.8570000000e+03 6.1718750000e-01 -3.6487895401e+02 9.8484194647e-01 9.7358021904e-01 - 24 -3.6473172979e+02 1.2759635144e+01 8.8177741248e+03 8.8330000000e+03 6.6406250000e-01 -3.6483421406e+02 9.8496910488e-01 9.7305558700e-01 - 25 -3.6475943404e+02 1.3450391734e+01 8.8004283932e+03 8.8100000000e+03 6.0156250000e-01 -3.6480445917e+02 9.8467503572e-01 9.7253121453e-01 - 26 -3.6474327681e+02 1.2812948243e+01 8.7473467700e+03 8.7590000000e+03 7.5000000000e-01 -3.6482635771e+02 9.8502179288e-01 9.7591049207e-01 - 27 -3.6483044820e+02 1.2442985111e+01 8.7395263970e+03 8.7430000000e+03 7.0312500000e-01 -3.6480837212e+02 9.8475250669e-01 9.7529452133e-01 - 28 -3.6480977082e+02 1.2419325606e+01 8.6897739780e+03 8.7020000000e+03 6.6406250000e-01 -3.6489084301e+02 9.8473909910e-01 9.7379912664e-01 - 29 -3.6485846772e+02 1.3271334365e+01 8.6752097132e+03 8.6810000000e+03 6.8750000000e-01 -3.6486774949e+02 9.8484064502e-01 9.7684598549e-01 - 30 -3.6492078120e+02 1.2721604664e+01 8.6709255437e+03 8.6770000000e+03 6.9531250000e-01 -3.6491598550e+02 9.8493405073e-01 9.7464561484e-01 - 31 -3.6490973259e+02 1.3034423076e+01 8.6617735177e+03 8.6720000000e+03 7.0312500000e-01 -3.6497772257e+02 9.8474666821e-01 9.7486162362e-01 - 32 -3.6488910990e+02 1.2769635678e+01 8.6566348613e+03 8.6680000000e+03 7.1093750000e-01 -3.6496621261e+02 9.8496179045e-01 9.7288878634e-01 - 33 -3.6483169811e+02 1.2990275600e+01 8.6200140002e+03 8.6340000000e+03 7.2656250000e-01 -3.6494165973e+02 9.8473565296e-01 9.7475098448e-01 - 34 -3.6486537824e+02 1.2442046051e+01 8.5819020089e+03 8.5880000000e+03 6.7187500000e-01 -3.6487890592e+02 9.8505277751e-01 9.7647880764e-01 - 35 -3.6488834135e+02 1.3191917780e+01 8.5901736613e+03 8.5960000000e+03 6.5625000000e-01 -3.6491351716e+02 9.8477897964e-01 9.7684969753e-01 - 36 -3.6490154716e+02 1.2657381270e+01 8.5923085009e+03 8.6000000000e+03 6.0937500000e-01 -3.6493694548e+02 9.8472322481e-01 9.7453488372e-01 - 37 -3.6484032836e+02 1.2756995474e+01 8.5683724567e+03 8.5820000000e+03 6.0156250000e-01 -3.6494805608e+02 9.8470742140e-01 9.7564670240e-01 - 38 -3.6487015740e+02 1.2724263730e+01 8.5644238077e+03 8.5700000000e+03 6.3281250000e-01 -3.6488543802e+02 9.8487935396e-01 9.7829638273e-01 - 39 -3.6485276572e+02 1.2355382481e+01 8.5809508069e+03 8.5900000000e+03 5.9375000000e-01 -3.6491759807e+02 9.8487242185e-01 9.7799767171e-01 - 40 -3.6486914578e+02 1.2299951278e+01 8.5828594803e+03 8.5910000000e+03 6.5625000000e-01 -3.6490032280e+02 9.8490845440e-01 9.7509021069e-01 - 41 -3.6493393812e+02 1.2332580808e+01 8.5762413600e+03 8.5780000000e+03 6.8750000000e-01 -3.6491518850e+02 9.8485292514e-01 9.7656796456e-01 - 42 -3.6489150277e+02 1.2540563913e+01 8.5600264492e+03 8.5720000000e+03 6.8750000000e-01 -3.6497928113e+02 9.8455352982e-01 9.7351843210e-01 - 43 -3.6489951998e+02 1.2378761674e+01 8.5300736349e+03 8.5360000000e+03 7.2656250000e-01 -3.6493263721e+02 9.8494570474e-01 9.7481255858e-01 - 44 -3.6485907663e+02 1.2632725512e+01 8.5039196305e+03 8.5130000000e+03 6.0156250000e-01 -3.6493795632e+02 9.8478708494e-01 9.7591918243e-01 - 45 -3.6489108154e+02 1.2376843063e+01 8.5084345681e+03 8.5110000000e+03 6.3281250000e-01 -3.6489727801e+02 9.8486824710e-01 9.7520855364e-01 - 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1775 -3.6498045105e+02 1.2288364378e+01 8.3766043304e+03 8.3790000000e+03 6.6406250000e-01 -3.6498505820e+02 9.8484249680e-01 9.7398257549e-01 - 1776 -3.6497975044e+02 1.2243089963e+01 8.3489817398e+03 8.3480000000e+03 5.9375000000e-01 -3.6498134409e+02 9.8464781523e-01 9.7771921418e-01 - 1777 -3.6493102614e+02 1.2513145069e+01 8.3586436480e+03 8.3630000000e+03 7.1875000000e-01 -3.6498315004e+02 9.8497415113e-01 9.7536769102e-01 - 1778 -3.6501953704e+02 1.2750512670e+01 8.3634717101e+03 8.3650000000e+03 6.7187500000e-01 -3.6498339944e+02 9.8478149292e-01 9.7824267782e-01 - 1779 -3.6493460181e+02 1.2706362876e+01 8.3767594780e+03 8.3790000000e+03 6.5625000000e-01 -3.6498505294e+02 9.8467467232e-01 9.7744360902e-01 - 1780 -3.6493105327e+02 1.3134405937e+01 8.3578015821e+03 8.3670000000e+03 6.8750000000e-01 -3.6498365372e+02 9.8480741816e-01 9.7466236405e-01 - 1781 -3.6496608440e+02 1.2478616772e+01 8.3398139133e+03 8.3450000000e+03 7.0312500000e-01 -3.6498100427e+02 9.8464350246e-01 9.7831036549e-01 - 1782 -3.6498380110e+02 1.2444665247e+01 8.3620218661e+03 8.3630000000e+03 6.6406250000e-01 -3.6498314023e+02 9.8468829284e-01 9.7740045438e-01 - 1783 -3.6497053180e+02 1.2527128585e+01 8.4099044489e+03 8.4090000000e+03 7.3437500000e-01 -3.6498862772e+02 9.8460336825e-01 9.7633487930e-01 - 1784 -3.6494899865e+02 1.2356179442e+01 8.4069306617e+03 8.4120000000e+03 6.7187500000e-01 -3.6498899708e+02 9.8483697246e-01 9.7717546362e-01 - 1785 -3.6490290536e+02 1.2516204173e+01 8.3936563584e+03 8.4050000000e+03 6.9531250000e-01 -3.6498816936e+02 9.8476315344e-01 9.7334919691e-01 - 1786 -3.6495567428e+02 1.2768951515e+01 8.3644678054e+03 8.3720000000e+03 7.3437500000e-01 -3.6498422739e+02 9.8476383853e-01 9.7431915910e-01 - 1787 -3.6492127175e+02 1.2509596744e+01 8.3266692806e+03 8.3340000000e+03 7.2656250000e-01 -3.6497964279e+02 9.8485220025e-01 9.7624190065e-01 - 1788 -3.6493264331e+02 1.2519252713e+01 8.3140704903e+03 8.3230000000e+03 6.1718750000e-01 -3.6497831801e+02 9.8475620974e-01 9.7765228884e-01 - 1789 -3.6491022305e+02 1.2820052504e+01 8.3043126694e+03 8.3150000000e+03 6.8750000000e-01 -3.6497733197e+02 9.8464250283e-01 9.7775105232e-01 - 1790 -3.6495565698e+02 1.2850167925e+01 8.3123960304e+03 8.3210000000e+03 6.1718750000e-01 -3.6497803567e+02 9.8470531891e-01 9.7488282658e-01 - 1791 -3.6497480265e+02 1.2711574754e+01 8.2913290375e+03 8.2930000000e+03 6.4062500000e-01 -3.6497463416e+02 9.8467103079e-01 9.7286868443e-01 - 1792 -3.6496966937e+02 1.2583108124e+01 8.2597494208e+03 8.2590000000e+03 7.6562500000e-01 -3.6497052191e+02 9.8502344112e-01 9.7542075312e-01 - 1793 -3.6494391582e+02 1.2829495436e+01 8.2505977436e+03 8.2530000000e+03 7.1875000000e-01 -3.6496980251e+02 9.8475334504e-01 9.7540288380e-01 - 1794 -3.6494521814e+02 1.2797976110e+01 8.2509073837e+03 8.2550000000e+03 7.0312500000e-01 -3.6497004912e+02 9.8477617455e-01 9.7637795276e-01 - 1795 -3.6491781762e+02 1.2954441587e+01 8.2841660715e+03 8.2900000000e+03 7.5000000000e-01 -3.6497426911e+02 9.8485563927e-01 9.7515078408e-01 - 1796 -3.6500771517e+02 1.2702279155e+01 8.2903798515e+03 8.2920000000e+03 7.1875000000e-01 -3.6497450022e+02 9.8470830235e-01 9.7636275929e-01 - 1797 -3.6502250476e+02 1.3295702220e+01 8.3080781813e+03 8.3020000000e+03 6.9531250000e-01 -3.6497567922e+02 9.8479137752e-01 9.7410262587e-01 - 1798 -3.6500371096e+02 1.2338877987e+01 8.2821835185e+03 8.2740000000e+03 6.9531250000e-01 -3.6497232756e+02 9.8480801533e-01 9.7715736041e-01 - 1799 -3.6499727231e+02 1.2719668572e+01 8.2822814138e+03 8.2780000000e+03 7.0312500000e-01 -3.6497284628e+02 9.8466829702e-01 9.7668518966e-01 - 1800 -3.6496896225e+02 1.2698328808e+01 8.2910019664e+03 8.2900000000e+03 7.4218750000e-01 -3.6497431916e+02 9.8455768408e-01 9.7503015682e-01 - 1801 -3.6494165694e+02 1.2657607275e+01 8.2950000097e+03 8.2970000000e+03 6.9531250000e-01 -3.6497518368e+02 9.8486588090e-01 9.7746173316e-01 - 1802 -3.6492350118e+02 1.2685206927e+01 8.2980477793e+03 8.3050000000e+03 7.6562500000e-01 -3.6497615124e+02 9.8472871534e-01 9.7639975918e-01 - 1803 -3.6501197430e+02 1.3456332108e+01 8.3042835400e+03 8.3070000000e+03 6.3281250000e-01 -3.6497637982e+02 9.8464218960e-01 9.7496087637e-01 - 1804 -3.6495319594e+02 1.2774433672e+01 8.2981859658e+03 8.2960000000e+03 6.8750000000e-01 -3.6497503191e+02 9.8471945140e-01 9.7709739634e-01 - 1805 -3.6497371188e+02 1.2734629039e+01 8.3001698484e+03 8.3030000000e+03 7.1093750000e-01 -3.6497590440e+02 9.8478105767e-01 9.7771889678e-01 - 1806 -3.6493343339e+02 1.2808252763e+01 8.3032878651e+03 8.3080000000e+03 7.4218750000e-01 -3.6497650099e+02 9.8479629934e-01 9.7436206066e-01 - 1807 -3.6489791437e+02 1.2603524382e+01 8.2744795063e+03 8.2830000000e+03 6.9531250000e-01 -3.6497349391e+02 9.8473278621e-01 9.7476759628e-01 - 1808 -3.6494389291e+02 1.2713839619e+01 8.2564025161e+03 8.2650000000e+03 7.0312500000e-01 -3.6497130143e+02 9.8471972986e-01 9.7471264368e-01 - 1809 -3.6498086020e+02 1.3185009787e+01 8.2489811261e+03 8.2500000000e+03 6.6406250000e-01 -3.6496944715e+02 9.8491195220e-01 9.7624242424e-01 - 1810 -3.6498971393e+02 1.3186027792e+01 8.2556279388e+03 8.2530000000e+03 7.1875000000e-01 -3.6496979990e+02 9.8476714310e-01 9.7576638798e-01 - 1811 -3.6499164527e+02 1.2583403968e+01 8.2524805308e+03 8.2490000000e+03 6.6406250000e-01 -3.6496932591e+02 9.8486360215e-01 9.7805794642e-01 - 1812 -3.6500272277e+02 1.3031492509e+01 8.2960758142e+03 8.2920000000e+03 7.0312500000e-01 -3.6497454109e+02 9.8505519348e-01 9.7539797395e-01 - 1813 -3.6500587243e+02 1.2720383203e+01 8.2903364784e+03 8.2850000000e+03 6.7968750000e-01 -3.6497371361e+02 9.8486263709e-01 9.7767048884e-01 - 1814 -3.6497778654e+02 1.2532182670e+01 8.2873776519e+03 8.2860000000e+03 5.6250000000e-01 -3.6497385781e+02 9.8465550741e-01 9.7453536085e-01 - 1815 -3.6500067721e+02 1.2897272688e+01 8.2683186298e+03 8.2650000000e+03 6.9531250000e-01 -3.6497134552e+02 9.8482651404e-01 9.7604355717e-01 - 1816 -3.6499048964e+02 1.3315327543e+01 8.2405360987e+03 8.2370000000e+03 6.8750000000e-01 -3.6496796091e+02 9.8492203003e-01 9.7535510501e-01 - 1817 -3.6493261685e+02 1.3398019887e+01 8.2217851574e+03 8.2220000000e+03 6.7187500000e-01 -3.6496616045e+02 9.8481085031e-01 9.7458039406e-01 - 1818 -3.6489579640e+02 1.3192151136e+01 8.1951992688e+03 8.2040000000e+03 7.4218750000e-01 -3.6496398509e+02 9.8464800606e-01 9.7549975622e-01 - 1819 -3.6491840491e+02 1.2749662454e+01 8.1932502168e+03 8.2020000000e+03 6.0937500000e-01 -3.6496372388e+02 9.8491492626e-01 9.7634723238e-01 - 1820 -3.6498706930e+02 1.2781878077e+01 8.2064250387e+03 8.2080000000e+03 6.6406250000e-01 -3.6496441636e+02 9.8457736514e-01 9.7575536062e-01 - 1821 -3.6494372331e+02 1.2472907881e+01 8.2162473968e+03 8.2160000000e+03 7.2656250000e-01 -3.6496536494e+02 9.8469680311e-01 9.7723953262e-01 - 1822 -3.6489563224e+02 1.2626945419e+01 8.2277021048e+03 8.2350000000e+03 7.2656250000e-01 -3.6496768913e+02 9.8471205774e-01 9.7644201579e-01 - 1823 -3.6493131592e+02 1.2336158280e+01 8.2188705222e+03 8.2280000000e+03 6.6406250000e-01 -3.6496682787e+02 9.8479720670e-01 9.7472046670e-01 - 1824 -3.6496533390e+02 1.2482449251e+01 8.2073799840e+03 8.2090000000e+03 7.4218750000e-01 -3.6496447726e+02 9.8494568509e-01 9.7563649653e-01 - 1825 -3.6492804333e+02 1.2899654957e+01 8.2052162910e+03 8.2080000000e+03 6.2500000000e-01 -3.6496433741e+02 9.8504594099e-01 9.7831384016e-01 - 1826 -3.6499781101e+02 1.2956548760e+01 8.2318147580e+03 8.2330000000e+03 7.1093750000e-01 -3.6496738030e+02 9.8460617746e-01 9.7801530426e-01 - 1827 -3.6498712929e+02 1.2500163602e+01 8.2575672580e+03 8.2540000000e+03 6.4062500000e-01 -3.6496990787e+02 9.8467081600e-01 9.7576932396e-01 - 1828 -3.6498176162e+02 1.2990534778e+01 8.2584872657e+03 8.2560000000e+03 6.6406250000e-01 -3.6497017066e+02 9.8459798082e-01 9.7468507752e-01 - 1829 -3.6497953065e+02 1.3309594505e+01 8.2310862045e+03 8.2300000000e+03 6.2500000000e-01 -3.6496703078e+02 9.8490821927e-01 9.7363304982e-01 - 1830 -3.6498185846e+02 1.2740102025e+01 8.2288863646e+03 8.2250000000e+03 6.5625000000e-01 -3.6496643425e+02 9.8467425707e-01 9.7677811550e-01 - 1831 -3.6499252450e+02 1.2725612353e+01 8.2390617418e+03 8.2360000000e+03 6.2500000000e-01 -3.6496778063e+02 9.8451936561e-01 9.7656629432e-01 - 1832 -3.6504195737e+02 1.2794655655e+01 8.2613528902e+03 8.2530000000e+03 7.3437500000e-01 -3.6496985383e+02 9.8473166992e-01 9.7491821156e-01 - 1833 -3.6499711841e+02 1.2627377566e+01 8.2551958274e+03 8.2460000000e+03 6.7968750000e-01 -3.6496902266e+02 9.8466190450e-01 9.7914140189e-01 - 1834 -3.6498199023e+02 1.2681816889e+01 8.2621195370e+03 8.2610000000e+03 6.9531250000e-01 -3.6497088592e+02 9.8480271896e-01 9.7651616027e-01 - 1835 -3.6500171909e+02 1.2694579343e+01 8.2561627293e+03 8.2530000000e+03 6.4062500000e-01 -3.6496993700e+02 9.8458133790e-01 9.7528171574e-01 - 1836 -3.6504239342e+02 1.3046459973e+01 8.2716042018e+03 8.2620000000e+03 6.6406250000e-01 -3.6497103814e+02 9.8477882958e-01 9.7542967804e-01 - 1837 -3.6501101374e+02 1.4361160469e+01 8.2737222109e+03 8.2650000000e+03 6.8750000000e-01 -3.6497142374e+02 9.8461986822e-01 9.7338173019e-01 - 1838 -3.6498068391e+02 1.2684541074e+01 8.2254095171e+03 8.2200000000e+03 7.7343750000e-01 -3.6496601016e+02 9.8470890385e-01 9.7603406326e-01 - 1839 -3.6504907028e+02 1.2957113124e+01 8.2176968983e+03 8.2100000000e+03 7.1875000000e-01 -3.6496482071e+02 9.8477810402e-01 9.7697929354e-01 - 1840 -3.6499270302e+02 1.2508948728e+01 8.2493768785e+03 8.2420000000e+03 6.9531250000e-01 -3.6496872120e+02 9.8464570098e-01 9.7840330017e-01 - 1841 -3.6502695934e+02 1.3140965750e+01 8.2784111921e+03 8.2730000000e+03 7.6562500000e-01 -3.6497252501e+02 9.8492129055e-01 9.7546234740e-01 - 1842 -3.6499766633e+02 1.2963638960e+01 8.2739403432e+03 8.2670000000e+03 5.9375000000e-01 -3.6497181673e+02 9.8486669138e-01 9.7556550139e-01 - 1843 -3.6498732094e+02 1.2778010516e+01 8.2669429500e+03 8.2640000000e+03 6.7187500000e-01 -3.6497149064e+02 9.8478259901e-01 9.7688770571e-01 - 1844 -3.6497173794e+02 1.2885883285e+01 8.2796408924e+03 8.2790000000e+03 6.7187500000e-01 -3.6497332412e+02 9.8465446516e-01 9.7354752989e-01 - 1845 -3.6495585183e+02 1.2486805830e+01 8.2566659886e+03 8.2570000000e+03 6.4843750000e-01 -3.6497067734e+02 9.8481294031e-01 9.8086472084e-01 - 1846 -3.6494379813e+02 1.2540368902e+01 8.2971306230e+03 8.3020000000e+03 7.8125000000e-01 -3.6497611759e+02 9.8495006485e-01 9.7542760781e-01 - 1847 -3.6498298511e+02 1.2832803135e+01 8.3041933007e+03 8.3060000000e+03 6.7968750000e-01 -3.6497659532e+02 9.8461347027e-01 9.7592102095e-01 - 1848 -3.6494575649e+02 1.2446083981e+01 8.2925023992e+03 8.2950000000e+03 7.5000000000e-01 -3.6497525925e+02 9.8476871688e-01 9.7311633514e-01 - 1849 -3.6499686136e+02 1.2203322193e+01 8.2706906993e+03 8.2700000000e+03 7.8125000000e-01 -3.6497225239e+02 9.8464570936e-01 9.7750906892e-01 - 1850 -3.6493671219e+02 1.2228841129e+01 8.2904775874e+03 8.2910000000e+03 6.7187500000e-01 -3.6497477875e+02 9.8499429901e-01 9.7575684477e-01 - 1851 -3.6492965878e+02 1.2074641030e+01 8.2767289101e+03 8.2840000000e+03 6.9531250000e-01 -3.6497395357e+02 9.8456634982e-01 9.7682279092e-01 - 1852 -3.6498960286e+02 1.2723907380e+01 8.2801316142e+03 8.2830000000e+03 5.1562500000e-01 -3.6497381797e+02 9.8481650032e-01 9.7633707594e-01 - 1853 -3.6499558480e+02 1.2773923702e+01 8.2714734819e+03 8.2690000000e+03 7.4218750000e-01 -3.6497210744e+02 9.8465112856e-01 9.7883661870e-01 - 1854 -3.6493257762e+02 1.2882158059e+01 8.3207117412e+03 8.3230000000e+03 6.6406250000e-01 -3.6497863193e+02 9.8473676026e-01 9.7621050102e-01 - 1855 -3.6494641273e+02 1.3341826628e+01 8.3122489096e+03 8.3190000000e+03 6.5625000000e-01 -3.6497816992e+02 9.8489033736e-01 9.7319389350e-01 - 1856 -3.6493185500e+02 1.2227237961e+01 8.3047357441e+03 8.3090000000e+03 5.9375000000e-01 -3.6497694993e+02 9.8448596313e-01 9.7833674329e-01 - 1857 -3.6495648346e+02 1.3121731096e+01 8.3107306978e+03 8.3170000000e+03 6.1718750000e-01 -3.6497790297e+02 9.8494023548e-01 9.7390886137e-01 - 1858 -3.6501100431e+02 1.3738167687e+01 8.3061509422e+03 8.3040000000e+03 6.9531250000e-01 -3.6497632110e+02 9.8478496608e-01 9.7603564547e-01 - 1859 -3.6494658615e+02 1.2634723236e+01 8.3155880107e+03 8.3150000000e+03 7.7343750000e-01 -3.6497764133e+02 9.8489905105e-01 9.7546602526e-01 - 1860 -3.6491789062e+02 1.2462519502e+01 8.2890136918e+03 8.2960000000e+03 6.6406250000e-01 -3.6497538111e+02 9.8456078791e-01 9.7456605593e-01 - 1861 -3.6493939853e+02 1.3225791158e+01 8.2829205177e+03 8.2900000000e+03 6.8750000000e-01 -3.6497464842e+02 9.8462957603e-01 9.7503015682e-01 - 1862 -3.6494241614e+02 1.2960748018e+01 8.2600284841e+03 8.2650000000e+03 7.3437500000e-01 -3.6497160272e+02 9.8483416602e-01 9.7555958863e-01 - 1863 -3.6495229480e+02 1.3281937751e+01 8.2505066897e+03 8.2550000000e+03 7.0312500000e-01 -3.6497037883e+02 9.8468621172e-01 9.7104784979e-01 - 1864 -3.6497009078e+02 1.2791586605e+01 8.2228037205e+03 8.2220000000e+03 6.3281250000e-01 -3.6496636174e+02 9.8480497509e-01 9.7555339333e-01 - 1865 -3.6493422390e+02 1.2375088757e+01 8.2255480023e+03 8.2280000000e+03 6.3281250000e-01 -3.6496708532e+02 9.8458515721e-01 9.7788040836e-01 - 1866 -3.6493921389e+02 1.2763275634e+01 8.2297677532e+03 8.2360000000e+03 6.1718750000e-01 -3.6496806132e+02 9.8456159360e-01 9.7863040311e-01 - 1867 -3.6494218501e+02 1.2452315141e+01 8.2435518141e+03 8.2490000000e+03 6.4843750000e-01 -3.6496962240e+02 9.8469284159e-01 9.7454236877e-01 - 1868 -3.6495983087e+02 1.2298907072e+01 8.2522542915e+03 8.2540000000e+03 6.8750000000e-01 -3.6497021507e+02 9.8473015958e-01 9.7601163072e-01 - 1869 -3.6493588340e+02 1.2680786826e+01 8.2450738608e+03 8.2490000000e+03 7.1093750000e-01 -3.6496959754e+02 9.8488098386e-01 9.7333010062e-01 - 1870 -3.6503064517e+02 1.2994728297e+01 8.2388211500e+03 8.2350000000e+03 6.7968750000e-01 -3.6496789732e+02 9.8513481795e-01 9.7401335762e-01 - 1871 -3.6499536977e+02 1.3020191374e+01 8.2127518332e+03 8.2050000000e+03 6.5625000000e-01 -3.6496423256e+02 9.8481991722e-01 9.7757464960e-01 - 1872 -3.6495665834e+02 1.2653080404e+01 8.2452051984e+03 8.2430000000e+03 7.2656250000e-01 -3.6496889156e+02 9.8479837135e-01 9.7464515346e-01 - 1873 -3.6497933147e+02 1.2397191298e+01 8.2159125347e+03 8.2150000000e+03 6.6406250000e-01 -3.6496550739e+02 9.8479086440e-01 9.7334144857e-01 - 1874 -3.6498737879e+02 1.2896852202e+01 8.2092401161e+03 8.2050000000e+03 6.7968750000e-01 -3.6496428596e+02 9.8472255143e-01 9.7477148080e-01 - 1875 -3.6502525502e+02 1.2301154533e+01 8.1902257141e+03 8.1820000000e+03 7.1875000000e-01 -3.6496148822e+02 9.8471492742e-01 9.7653385480e-01 - 1876 -3.6500990845e+02 1.2675705579e+01 8.2011329396e+03 8.1920000000e+03 6.3281250000e-01 -3.6496272356e+02 9.8485534921e-01 9.7851562500e-01 - 1877 -3.6504470176e+02 1.2779675255e+01 8.2173181077e+03 8.2080000000e+03 7.4218750000e-01 -3.6496470997e+02 9.8480791937e-01 9.7599902534e-01 - 1878 -3.6500919871e+02 1.2452431394e+01 8.2432961451e+03 8.2320000000e+03 6.7187500000e-01 -3.6496765620e+02 9.8457000127e-01 9.7582604470e-01 - 1879 -3.6502231229e+02 1.2568030930e+01 8.2484313834e+03 8.2400000000e+03 7.1093750000e-01 -3.6496867359e+02 9.8452520251e-01 9.7305825243e-01 - 1880 -3.6499280562e+02 1.2122818324e+01 8.2001411375e+03 8.1930000000e+03 7.0312500000e-01 -3.6496297943e+02 9.8473283195e-01 9.7497864030e-01 - 1881 -3.6504192275e+02 1.2853899052e+01 8.1963167038e+03 8.1870000000e+03 7.3437500000e-01 -3.6496228021e+02 9.8464761933e-01 9.7825821424e-01 - 1882 -3.6498686110e+02 1.2396298479e+01 8.2061325165e+03 8.1990000000e+03 6.4062500000e-01 -3.6496376166e+02 9.8495134514e-01 9.7572874741e-01 - 1883 -3.6501750902e+02 1.3976696709e+01 8.2022581665e+03 8.1970000000e+03 7.4218750000e-01 -3.6496356202e+02 9.8473641279e-01 9.7474685861e-01 - 1884 -3.6496831115e+02 1.2667519976e+01 8.1889422608e+03 8.1840000000e+03 6.0156250000e-01 -3.6496198821e+02 9.8483843635e-01 9.7788367546e-01 - 1885 -3.6494095046e+02 1.2746150701e+01 8.1930261978e+03 8.1950000000e+03 7.0312500000e-01 -3.6496336195e+02 9.8463499799e-01 9.7413056742e-01 - 1886 -3.6498485103e+02 1.2619499045e+01 8.1736929856e+03 8.1730000000e+03 6.9531250000e-01 -3.6496067676e+02 9.8482226683e-01 9.7736449284e-01 - 1887 -3.6498334136e+02 1.2597449258e+01 8.1816161848e+03 8.1780000000e+03 6.3281250000e-01 -3.6496127600e+02 9.8463756433e-01 9.7750061140e-01 - 1888 -3.6494920546e+02 1.2601618639e+01 8.2125653389e+03 8.2120000000e+03 6.6406250000e-01 -3.6496543711e+02 9.8470213600e-01 9.7503653190e-01 - 1889 -3.6494426467e+02 1.2690544355e+01 8.2091230923e+03 8.2110000000e+03 5.7031250000e-01 -3.6496532670e+02 9.8486328550e-01 9.7686030934e-01 - 1890 -3.6499992888e+02 1.2546265298e+01 8.2066154075e+03 8.2060000000e+03 5.3906250000e-01 -3.6496470986e+02 9.8474725599e-01 9.7733365830e-01 - 1891 -3.6499661529e+02 1.3570182005e+01 8.2308608222e+03 8.2260000000e+03 6.9531250000e-01 -3.6496713368e+02 9.8464536280e-01 9.7617310965e-01 - 1892 -3.6499851104e+02 1.2557429747e+01 8.2431445954e+03 8.2380000000e+03 7.3437500000e-01 -3.6496861201e+02 9.8473832323e-01 9.7450837582e-01 - 1893 -3.6502100544e+02 1.3025900385e+01 8.2318053019e+03 8.2250000000e+03 7.1875000000e-01 -3.6496705146e+02 9.8460798099e-01 9.7860182371e-01 - 1894 -3.6496167287e+02 1.2548641006e+01 8.2488120950e+03 8.2460000000e+03 6.7187500000e-01 -3.6496962117e+02 9.8485747550e-01 9.7501819064e-01 - 1895 -3.6492779954e+02 1.2682491192e+01 8.2272960337e+03 8.2310000000e+03 6.4062500000e-01 -3.6496783274e+02 9.8469266659e-01 9.7886040578e-01 - 1896 -3.6492229508e+02 1.2826661535e+01 8.2287111426e+03 8.2370000000e+03 6.0156250000e-01 -3.6496856064e+02 9.8490441360e-01 9.7571931528e-01 - 1897 -3.6494327497e+02 1.2860645864e+01 8.2355811335e+03 8.2410000000e+03 7.0312500000e-01 -3.6496902650e+02 9.8450024219e-01 9.7609513409e-01 - 1898 -3.6487332619e+02 1.2603185685e+01 8.2298551022e+03 8.2400000000e+03 6.6406250000e-01 -3.6496888247e+02 9.8441749634e-01 9.7657766990e-01 - 1899 -3.6490789464e+02 1.2299252603e+01 8.2158769080e+03 8.2290000000e+03 5.9375000000e-01 -3.6496753564e+02 9.8462139053e-01 9.7484506015e-01 - 1900 -3.6494262277e+02 1.2268462684e+01 8.2218216071e+03 8.2270000000e+03 6.4843750000e-01 -3.6496724274e+02 9.8470647623e-01 9.7568980187e-01 - 1901 -3.6497079937e+02 1.2673214791e+01 8.2340558267e+03 8.2350000000e+03 6.7968750000e-01 -3.6496818409e+02 9.8463353325e-01 9.7498482089e-01 - 1902 -3.6492529435e+02 1.2433647626e+01 8.2337858384e+03 8.2370000000e+03 7.5000000000e-01 -3.6496841564e+02 9.8483207802e-01 9.7486949132e-01 - 1903 -3.6489414918e+02 1.2827634984e+01 8.2061453017e+03 8.2150000000e+03 7.0312500000e-01 -3.6496574555e+02 9.8484793408e-01 9.7115033475e-01 - 1904 -3.6493988357e+02 1.3063985441e+01 8.1728539824e+03 8.1780000000e+03 7.3437500000e-01 -3.6496121056e+02 9.8489925589e-01 9.7664465640e-01 - 1905 -3.6497117905e+02 1.2527394194e+01 8.1791167629e+03 8.1800000000e+03 6.2500000000e-01 -3.6496141698e+02 9.8453065020e-01 9.7775061125e-01 - 1906 -3.6500695419e+02 1.2560067667e+01 8.2079139617e+03 8.2040000000e+03 6.3281250000e-01 -3.6496433394e+02 9.8481552067e-01 9.7671867382e-01 - 1907 -3.6500854787e+02 1.2554764015e+01 8.2166712934e+03 8.2100000000e+03 6.7187500000e-01 -3.6496506962e+02 9.8440169054e-01 9.7649208283e-01 - 1908 -3.6491523562e+02 1.2484897255e+01 8.2091569612e+03 8.2100000000e+03 6.4843750000e-01 -3.6496509400e+02 9.8461078494e-01 9.7551766139e-01 - 1909 -3.6491006365e+02 1.2399344980e+01 8.2170141194e+03 8.2250000000e+03 6.9531250000e-01 -3.6496694461e+02 9.8488609275e-01 9.7531914894e-01 - 1910 -3.6492124633e+02 1.2877419869e+01 8.2065933688e+03 8.2150000000e+03 7.0312500000e-01 -3.6496570171e+02 9.8488546895e-01 9.7553256239e-01 - 1911 -3.6492875156e+02 1.2452496906e+01 8.1869136209e+03 8.1930000000e+03 6.8750000000e-01 -3.6496299092e+02 9.8459308723e-01 9.7302575369e-01 - 1912 -3.6489987260e+02 1.2649287247e+01 8.1548723671e+03 8.1620000000e+03 7.4218750000e-01 -3.6495917706e+02 9.8477254700e-01 9.7427101201e-01 - 1913 -3.6494934867e+02 1.2895713534e+01 8.1376481109e+03 8.1430000000e+03 6.9531250000e-01 -3.6495682768e+02 9.8484455887e-01 9.7396536903e-01 - 1914 -3.6495126401e+02 1.2619537470e+01 8.1073651738e+03 8.1080000000e+03 6.9531250000e-01 -3.6495248554e+02 9.8501752970e-01 9.7903305377e-01 - 1915 -3.6496133523e+02 1.2496415274e+01 8.1168678678e+03 8.1180000000e+03 5.6250000000e-01 -3.6495371072e+02 9.8463036215e-01 9.7745750185e-01 - 1916 -3.6491659493e+02 1.2561682532e+01 8.1288309203e+03 8.1310000000e+03 6.4062500000e-01 -3.6495530447e+02 9.8476887443e-01 9.7491083508e-01 - 1917 -3.6496145617e+02 1.2467062257e+01 8.1005014788e+03 8.1030000000e+03 6.7968750000e-01 -3.6495185413e+02 9.8474440289e-01 9.7963717142e-01 - 1918 -3.6490269631e+02 1.2400380592e+01 8.1259366559e+03 8.1310000000e+03 7.1875000000e-01 -3.6495527828e+02 9.8469141563e-01 9.7515680728e-01 - 1919 -3.6497834285e+02 1.2309624417e+01 8.1044971337e+03 8.1060000000e+03 7.9687500000e-01 -3.6495219817e+02 9.8471245323e-01 9.7915124599e-01 - 1920 -3.6500635245e+02 1.2828881115e+01 8.1200372741e+03 8.1150000000e+03 6.2500000000e-01 -3.6495327485e+02 9.8477325161e-01 9.7979051140e-01 - 1921 -3.6497097751e+02 1.3032379157e+01 8.1580329962e+03 8.1540000000e+03 6.2500000000e-01 -3.6495807783e+02 9.8479158054e-01 9.7669855286e-01 - 1922 -3.6498403767e+02 1.2521628954e+01 8.1641695125e+03 8.1610000000e+03 6.7187500000e-01 -3.6495895988e+02 9.8453392817e-01 9.7684107340e-01 - 1923 -3.6496448102e+02 1.2429839748e+01 8.1897826255e+03 8.1870000000e+03 7.7343750000e-01 -3.6496214522e+02 9.8471701011e-01 9.7361670942e-01 - 1924 -3.6492767081e+02 1.2670361758e+01 8.1465516095e+03 8.1480000000e+03 6.7968750000e-01 -3.6495738185e+02 9.8467975798e-01 9.7508591065e-01 - 1925 -3.6498135890e+02 1.2303815196e+01 8.1363580481e+03 8.1360000000e+03 7.8125000000e-01 -3.6495590895e+02 9.8459880916e-01 9.7590953786e-01 - 1926 -3.6496346544e+02 1.2421937869e+01 8.1386098634e+03 8.1360000000e+03 6.8750000000e-01 -3.6495588973e+02 9.8469831462e-01 9.7750737463e-01 - 1927 -3.6492008817e+02 1.2915802396e+01 8.1404331832e+03 8.1430000000e+03 6.6406250000e-01 -3.6495675992e+02 9.8474444482e-01 9.7924597814e-01 - 1928 -3.6496508462e+02 1.2859691157e+01 8.1635584624e+03 8.1670000000e+03 6.7187500000e-01 -3.6495970329e+02 9.8489123060e-01 9.7563364761e-01 - 1929 -3.6500562165e+02 1.2587457929e+01 8.1612209612e+03 8.1560000000e+03 5.7812500000e-01 -3.6495833217e+02 9.8487878021e-01 9.7633643943e-01 - 1930 -3.6492942821e+02 1.2375997244e+01 8.1886157579e+03 8.1870000000e+03 7.5000000000e-01 -3.6496212713e+02 9.8483973562e-01 9.7483815806e-01 - 1931 -3.6493375689e+02 1.2886607085e+01 8.1786030650e+03 8.1830000000e+03 7.1093750000e-01 -3.6496166185e+02 9.8468500919e-01 9.7751435904e-01 - 1932 -3.6492921806e+02 1.2691418807e+01 8.1727331541e+03 8.1790000000e+03 6.7187500000e-01 -3.6496115472e+02 9.8472657376e-01 9.7444675388e-01 - 1933 -3.6498618229e+02 1.3057166204e+01 8.1515991352e+03 8.1520000000e+03 6.8750000000e-01 -3.6495783230e+02 9.8461145108e-01 9.7607948970e-01 - 1934 -3.6494636918e+02 1.2753884160e+01 8.1357554035e+03 8.1340000000e+03 6.0937500000e-01 -3.6495560355e+02 9.8464054891e-01 9.7860831079e-01 - 1935 -3.6499129678e+02 1.2781123287e+01 8.1692774526e+03 8.1690000000e+03 6.5625000000e-01 -3.6495991003e+02 9.8465685022e-01 9.7527237116e-01 - 1936 -3.6498162779e+02 1.2699399569e+01 8.1717401239e+03 8.1670000000e+03 7.2656250000e-01 -3.6495965627e+02 9.8455844998e-01 9.7844985919e-01 - 1937 -3.6501162069e+02 1.2814548472e+01 8.1798115068e+03 8.1750000000e+03 6.5625000000e-01 -3.6496065090e+02 9.8448991796e-01 9.7602446483e-01 - 1938 -3.6496249360e+02 1.2871358406e+01 8.1708319402e+03 8.1670000000e+03 6.9531250000e-01 -3.6495968211e+02 9.8479527548e-01 9.7771519530e-01 - 1939 -3.6491272428e+02 1.2592228583e+01 8.2054988797e+03 8.2100000000e+03 7.8906250000e-01 -3.6496495997e+02 9.8481433039e-01 9.7551766139e-01 - 1940 -3.6499670183e+02 1.3529317423e+01 8.2181471813e+03 8.2190000000e+03 7.0312500000e-01 -3.6496605545e+02 9.8452266004e-01 9.7688283246e-01 - 1941 -3.6498244284e+02 1.3754648032e+01 8.2275525380e+03 8.2240000000e+03 6.9531250000e-01 -3.6496663643e+02 9.8473892794e-01 9.7519455253e-01 - 1942 -3.6494731035e+02 1.2841904578e+01 8.2161855316e+03 8.2160000000e+03 6.7968750000e-01 -3.6496568163e+02 9.8455659777e-01 9.7882181110e-01 - 1943 -3.6492167976e+02 1.2925126528e+01 8.2464158671e+03 8.2530000000e+03 7.5000000000e-01 -3.6497018561e+02 9.8461339064e-01 9.7770507694e-01 - 1944 -3.6493580370e+02 1.2454166731e+01 8.2778523547e+03 8.2840000000e+03 7.5000000000e-01 -3.6497392640e+02 9.8481787754e-01 9.7597778851e-01 - 1945 -3.6495431921e+02 1.2876841848e+01 8.2519941819e+03 8.2570000000e+03 6.8750000000e-01 -3.6497063952e+02 9.8479496253e-01 9.7723143999e-01 - 1946 -3.6494736843e+02 1.2806609795e+01 8.2624684088e+03 8.2660000000e+03 7.1875000000e-01 -3.6497171432e+02 9.8479218022e-01 9.7628841036e-01 - 1947 -3.6496687298e+02 1.2425565477e+01 8.2737066846e+03 8.2760000000e+03 7.8125000000e-01 -3.6497291881e+02 9.8467952190e-01 9.7861285645e-01 - 1948 -3.6493765683e+02 1.3159334483e+01 8.2949261893e+03 8.2990000000e+03 6.4843750000e-01 -3.6497568577e+02 9.8464417685e-01 9.7578021448e-01 - 1949 -3.6495523793e+02 1.2953560121e+01 8.2637966035e+03 8.2690000000e+03 6.3281250000e-01 -3.6497206658e+02 9.8437585783e-01 9.7690168098e-01 - 1950 -3.6493037344e+02 1.2752484424e+01 8.2406676543e+03 8.2470000000e+03 5.9375000000e-01 -3.6496938895e+02 9.8445945463e-01 9.7271735176e-01 - 1951 -3.6500845049e+02 1.2888625516e+01 8.2230824499e+03 8.2210000000e+03 7.3437500000e-01 -3.6496622728e+02 9.8452134501e-01 9.7737501520e-01 - 1952 -3.6498678427e+02 1.2458049794e+01 8.2278424323e+03 8.2230000000e+03 6.4062500000e-01 -3.6496645308e+02 9.8483266019e-01 9.7567797641e-01 - 1953 -3.6499963834e+02 1.2980663558e+01 8.2095272499e+03 8.2050000000e+03 5.8593750000e-01 -3.6496428640e+02 9.8478995272e-01 9.7928092626e-01 - 1954 -3.6498480950e+02 1.2898088204e+01 8.2425672190e+03 8.2390000000e+03 7.3437500000e-01 -3.6496843465e+02 9.8488815490e-01 9.7487559170e-01 - 1955 -3.6502707315e+02 1.3215666744e+01 8.2386968640e+03 8.2320000000e+03 7.3437500000e-01 -3.6496760457e+02 9.8476844834e-01 9.7728377065e-01 - 1956 -3.6504676655e+02 1.3319069776e+01 8.2768601734e+03 8.2660000000e+03 7.0312500000e-01 -3.6497173818e+02 9.8498073662e-01 9.7870796032e-01 - 1957 -3.6496425193e+02 1.2936802029e+01 8.2783613454e+03 8.2750000000e+03 5.6250000000e-01 -3.6497286103e+02 9.8492374231e-01 9.7595166163e-01 - 1958 -3.6495728864e+02 1.2610292658e+01 8.2665901685e+03 8.2690000000e+03 6.9531250000e-01 -3.6497218089e+02 9.8479656546e-01 9.7932035313e-01 - 1959 -3.6495179353e+02 1.2856332474e+01 8.2856050810e+03 8.2910000000e+03 5.9375000000e-01 -3.6497483867e+02 9.8487786013e-01 9.7684235918e-01 - 1960 -3.6499813643e+02 1.2546316998e+01 8.2826030807e+03 8.2830000000e+03 6.7187500000e-01 -3.6497387032e+02 9.8471146684e-01 9.7706145117e-01 - 1961 -3.6491776854e+02 1.2051710804e+01 8.2873322239e+03 8.2890000000e+03 6.7187500000e-01 -3.6497458851e+02 9.8499126628e-01 9.7502714441e-01 - 1962 -3.6489482559e+02 1.1771630020e+01 8.2608756401e+03 8.2710000000e+03 6.3281250000e-01 -3.6497243356e+02 9.8489441481e-01 9.7606093580e-01 - 1963 -3.6493384153e+02 1.2565223183e+01 8.2612639998e+03 8.2700000000e+03 6.8750000000e-01 -3.6497228846e+02 9.8487785859e-01 9.7496977025e-01 - 1964 -3.6500957022e+02 1.3403920144e+01 8.2617146231e+03 8.2610000000e+03 6.4843750000e-01 -3.6497116312e+02 9.8462072185e-01 9.7373199371e-01 - 1965 -3.6500405033e+02 1.2588547400e+01 8.2546822991e+03 8.2470000000e+03 7.9687500000e-01 -3.6496945146e+02 9.8473377046e-01 9.7405117012e-01 - 1966 -3.6491198624e+02 1.2500710106e+01 8.2263354410e+03 8.2270000000e+03 7.1875000000e-01 -3.6496704848e+02 9.8479789881e-01 9.7641910782e-01 - 1967 -3.6495436499e+02 1.3281400309e+01 8.2422696375e+03 8.2480000000e+03 7.0312500000e-01 -3.6496961990e+02 9.8463904989e-01 9.7320562561e-01 - 1968 -3.6497099038e+02 1.2799185683e+01 8.2430716145e+03 8.2420000000e+03 6.6406250000e-01 -3.6496886498e+02 9.8501496106e-01 9.7439941762e-01 - 1969 -3.6496276720e+02 1.2866036979e+01 8.2188936602e+03 8.2180000000e+03 6.9531250000e-01 -3.6496594431e+02 9.8483913871e-01 9.7712338769e-01 - 1970 -3.6497649589e+02 1.2927785332e+01 8.2191927558e+03 8.2190000000e+03 6.7187500000e-01 -3.6496607038e+02 9.8482290455e-01 9.7517946222e-01 - 1971 -3.6491333730e+02 1.3064434435e+01 8.2228115154e+03 8.2260000000e+03 7.1093750000e-01 -3.6496692170e+02 9.8485888260e-01 9.7860442499e-01 - 1972 -3.6496184328e+02 1.2727907089e+01 8.2483364176e+03 8.2540000000e+03 6.0937500000e-01 -3.6497032709e+02 9.8475373385e-01 9.7613278410e-01 - 1973 -3.6500124308e+02 1.2445111304e+01 8.2624304028e+03 8.2600000000e+03 6.7968750000e-01 -3.6497102734e+02 9.8467010403e-01 9.7590799031e-01 - 1974 -3.6499645634e+02 1.3028365435e+01 8.2694501647e+03 8.2650000000e+03 6.6406250000e-01 -3.6497163200e+02 9.8473696493e-01 9.7592256503e-01 - 1975 -3.6500426878e+02 1.2941222719e+01 8.2704091264e+03 8.2650000000e+03 6.9531250000e-01 -3.6497165252e+02 9.8497258005e-01 9.7592256503e-01 - 1976 -3.6492337780e+02 1.2852052802e+01 8.2528135296e+03 8.2540000000e+03 6.9531250000e-01 -3.6497033867e+02 9.8495141802e-01 9.7492125030e-01 - 1977 -3.6483990575e+02 1.2860404861e+01 8.2139538339e+03 8.2290000000e+03 8.1250000000e-01 -3.6496732734e+02 9.8475935735e-01 9.7508810305e-01 - 1978 -3.6495080663e+02 1.5016841628e+01 8.2177766215e+03 8.2290000000e+03 6.6406250000e-01 -3.6496730633e+02 9.8478013361e-01 9.7557418884e-01 - 1979 -3.6493683759e+02 1.2600047208e+01 8.2093782435e+03 8.2120000000e+03 6.4843750000e-01 -3.6496517293e+02 9.8487004416e-01 9.7418412080e-01 - 1980 -3.6493991296e+02 1.2667154813e+01 8.2012230377e+03 8.2040000000e+03 6.7968750000e-01 -3.6496419192e+02 9.8480863603e-01 9.7476840566e-01 - 1981 -3.6493886457e+02 1.2758576703e+01 8.1669571828e+03 8.1710000000e+03 7.5000000000e-01 -3.6496014762e+02 9.8483787281e-01 9.7748133643e-01 - 1982 -3.6498755273e+02 1.3037148352e+01 8.1706798528e+03 8.1710000000e+03 6.9531250000e-01 -3.6496013550e+02 9.8489951679e-01 9.7429935136e-01 - 1983 -3.6494374322e+02 1.2960855405e+01 8.1455011805e+03 8.1440000000e+03 6.7968750000e-01 -3.6495681300e+02 9.8485150421e-01 9.7556483301e-01 - 1984 -3.6501126399e+02 1.2941831761e+01 8.1288140245e+03 8.1260000000e+03 6.4843750000e-01 -3.6495461354e+02 9.8480903427e-01 9.7551070637e-01 - 1985 -3.6501406897e+02 1.2758619340e+01 8.1049872915e+03 8.0960000000e+03 6.5625000000e-01 -3.6495090480e+02 9.8489894757e-01 9.7406126482e-01 - 1986 -3.6492901192e+02 1.2587156343e+01 8.1010681160e+03 8.0970000000e+03 6.7187500000e-01 -3.6495105406e+02 9.8457326004e-01 9.7776954428e-01 - 1987 -3.6500849995e+02 1.2870097719e+01 8.1138371424e+03 8.1110000000e+03 6.8750000000e-01 -3.6495280881e+02 9.8497277058e-01 9.7349278757e-01 - 1988 -3.6506088597e+02 1.5318446705e+01 8.0996997254e+03 8.0850000000e+03 6.4843750000e-01 -3.6494958027e+02 9.8477656256e-01 9.7427334570e-01 - 1989 -3.6503940335e+02 1.2565386020e+01 8.1038503125e+03 8.0860000000e+03 6.8750000000e-01 -3.6494972818e+02 9.8466712817e-01 9.7625525600e-01 - 1990 -3.6497938259e+02 1.2441303124e+01 8.1207366143e+03 8.1110000000e+03 6.4843750000e-01 -3.6495286710e+02 9.8462274565e-01 9.7879423006e-01 - 1991 -3.6501827070e+02 1.2184227305e+01 8.1234870549e+03 8.1170000000e+03 5.9375000000e-01 -3.6495364707e+02 9.8498307090e-01 9.7720832820e-01 - 1992 -3.6493720500e+02 1.2568337461e+01 8.1212200418e+03 8.1180000000e+03 6.6406250000e-01 -3.6495377900e+02 9.8469307803e-01 9.7548657305e-01 - 1993 -3.6500141095e+02 1.2800554221e+01 8.1072437383e+03 8.1040000000e+03 7.2656250000e-01 -3.6495208223e+02 9.8477498855e-01 9.7828232971e-01 - 1994 -3.6498712529e+02 1.2754551277e+01 8.1325879467e+03 8.1260000000e+03 6.3281250000e-01 -3.6495477970e+02 9.8473274477e-01 9.7452621216e-01 - 1995 -3.6492717586e+02 1.2793206718e+01 8.1209992740e+03 8.1200000000e+03 7.6562500000e-01 -3.6495406139e+02 9.8472117795e-01 9.8103448276e-01 - 1996 -3.6492244031e+02 1.2391099163e+01 8.1480047690e+03 8.1550000000e+03 5.7031250000e-01 -3.6495837526e+02 9.8467786866e-01 9.7731453096e-01 - 1997 -3.6488658142e+02 1.3130800887e+01 8.1530658121e+03 8.1630000000e+03 7.1093750000e-01 -3.6495933694e+02 9.8474293809e-01 9.7709175548e-01 - 1998 -3.6491560116e+02 1.3321371482e+01 8.1771160310e+03 8.1870000000e+03 6.5625000000e-01 -3.6496225141e+02 9.8471274128e-01 9.7838035911e-01 - 1999 -3.6493724784e+02 1.2745290288e+01 8.2059786466e+03 8.2120000000e+03 6.4843750000e-01 -3.6496526021e+02 9.8489884915e-01 9.7722844618e-01 diff --git a/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s001.scalar.dat b/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s001.scalar.dat deleted file mode 100644 index 81b99abf68..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/ref.longdmc.s001.scalar.dat +++ /dev/null @@ -1,201 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -3.6434010267e+02 1.3275647532e+05 -6.3925687019e+02 2.7491676752e+02 -1.1672558114e+01 -2.7082543605e+02 -3.9784761632e+02 4.1088740290e+01 8.9028000000e+04 2.8476934039e+01 9.9121883275e-01 - 1 -3.6466815975e+02 1.3299597178e+05 -6.3975489783e+02 2.7508673807e+02 -1.1838147078e+01 -2.7082543605e+02 -3.9825057662e+02 4.1159261916e+01 8.8808000000e+04 2.8429103574e+01 9.9116594965e-01 - 2 -3.6478451661e+02 1.3308051629e+05 -6.3979268440e+02 2.7500816779e+02 -1.1880508778e+01 -2.7082543605e+02 -3.9811236571e+02 4.1025626126e+01 8.7736000000e+04 2.8288652285e+01 9.9119256172e-01 - 3 -3.6487318748e+02 1.3314518361e+05 -6.3986638054e+02 2.7499319306e+02 -1.1891421822e+01 -2.7082543605e+02 -3.9820925459e+02 4.1059731918e+01 8.6091000000e+04 2.8239038111e+01 9.9120449548e-01 - 4 -3.6490691306e+02 1.3316965808e+05 -6.4015364705e+02 2.7524673399e+02 -1.2050822846e+01 -2.7082543605e+02 -3.9839510675e+02 4.1117718591e+01 8.4977000000e+04 2.8107133289e+01 9.9117045152e-01 - 5 -3.6491681560e+02 1.3317714560e+05 -6.4065251196e+02 2.7573569636e+02 -1.1943390718e+01 -2.7082543605e+02 -3.9914727507e+02 4.1263589871e+01 8.3588000000e+04 2.7845532426e+01 9.9116400164e-01 - 6 -3.6491770474e+02 1.3317769096e+05 -6.4081057307e+02 2.7589286833e+02 -1.1919044156e+01 -2.7082543605e+02 -3.9927698706e+02 4.1210894187e+01 8.3389000000e+04 2.7821137141e+01 9.9112994407e-01 - 7 -3.6491875931e+02 1.3317843491e+05 -6.4085451050e+02 2.7593575119e+02 -1.1882234574e+01 -2.7082543605e+02 -3.9935894675e+02 4.1212106871e+01 8.3880000000e+04 2.8035850769e+01 9.9114989079e-01 - 8 -3.6492009088e+02 1.3317934607e+05 -6.4076763011e+02 2.7584753923e+02 -1.1880661919e+01 -2.7082543605e+02 -3.9909687160e+02 4.1035339447e+01 8.2644000000e+04 2.7466855038e+01 9.9115186380e-01 - 9 -3.6494384103e+02 1.3319686914e+05 -6.4080044521e+02 2.7585660419e+02 -1.1962628680e+01 -2.7082543605e+02 -3.9905781756e+02 4.1045437077e+01 8.2723000000e+04 2.7623585030e+01 9.9120154931e-01 - 10 -3.6493513530e+02 1.3319042854e+05 -6.4055368877e+02 2.7561855347e+02 -1.1809812641e+01 -2.7082543605e+02 -3.9906396909e+02 4.1145529013e+01 8.3416000000e+04 2.8456905765e+01 9.9114044804e-01 - 11 -3.6494627863e+02 1.3319846297e+05 -6.4073320363e+02 2.7578692500e+02 -1.1804823880e+01 -2.7082543605e+02 -3.9914864849e+02 4.1045704784e+01 8.3519000000e+04 2.7881907226e+01 9.9112808611e-01 - 12 -3.6495820855e+02 1.3320746574e+05 -6.4073982895e+02 2.7578162039e+02 -1.1905778700e+01 -2.7082543605e+02 -3.9914638441e+02 4.1137770206e+01 8.2936000000e+04 2.7497996754e+01 9.9116184501e-01 - 13 -3.6495805584e+02 1.3320734107e+05 -6.4061872916e+02 2.7566067332e+02 -1.1868033000e+01 -2.7082543605e+02 -3.9897692931e+02 4.1051669192e+01 8.2843000000e+04 2.7495391619e+01 9.9117244381e-01 - 14 -3.6494573575e+02 1.3319812898e+05 -6.4043981812e+02 2.7549408237e+02 -1.2112151922e+01 -2.7082543605e+02 -3.9881970228e+02 4.1317472131e+01 8.2465000000e+04 2.7334675018e+01 9.9114705118e-01 - 15 -3.6496406575e+02 1.3321160110e+05 -6.4048934233e+02 2.7552527658e+02 -1.2095559608e+01 -2.7082543605e+02 -3.9877827865e+02 4.1209931972e+01 8.2616000000e+04 2.7467268326e+01 9.9114976888e-01 - 16 -3.6497166399e+02 1.3321744259e+05 -6.4083371928e+02 2.7586205530e+02 -1.1975742383e+01 -2.7082543605e+02 -3.9924145339e+02 4.1208912538e+01 8.2742000000e+04 2.7428414029e+01 9.9113567605e-01 - 17 -3.6494128271e+02 1.3319485421e+05 -6.4054255703e+02 2.7560127432e+02 -1.2052836823e+01 -2.7082543605e+02 -3.9892297159e+02 4.1258687433e+01 8.2642000000e+04 2.7442112215e+01 9.9115443801e-01 - 18 -3.6495319604e+02 1.3320334514e+05 -6.4061316188e+02 2.7565996584e+02 -1.2020592198e+01 -2.7082543605e+02 -3.9900474867e+02 4.1237615033e+01 8.1730000000e+04 2.6133311265e+01 9.9112874889e-01 - 19 -3.6496651620e+02 1.3321354657e+05 -6.4104132021e+02 2.7607480401e+02 -1.2122816495e+01 -2.7082543605e+02 -3.9938657314e+02 4.1293505467e+01 8.1620000000e+04 2.5711577349e+01 9.9114473087e-01 - 20 -3.6495892659e+02 1.3320761736e+05 -6.4094010377e+02 2.7598117718e+02 -1.2028591613e+01 -2.7082543605e+02 -3.9934622760e+02 4.1260151493e+01 8.2641000000e+04 2.8168151631e+01 9.9120074541e-01 - 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153 -3.6496166648e+02 1.3320971681e+05 -6.4084844873e+02 2.7588678225e+02 -1.1744941180e+01 -2.7082543605e+02 -3.9930426500e+02 4.1026193493e+01 8.0543000000e+04 2.5368646465e+01 9.9115800551e-01 - 154 -3.6495978834e+02 1.3320826649e+05 -6.4086927344e+02 2.7590948509e+02 -1.1868259325e+01 -2.7082543605e+02 -3.9923684972e+02 4.1061271652e+01 8.0916000000e+04 2.5503569905e+01 9.9116662240e-01 - 155 -3.6494509874e+02 1.3319732917e+05 -6.4086475441e+02 2.7591965566e+02 -1.1920826079e+01 -2.7082543605e+02 -3.9936604090e+02 4.1247548617e+01 8.1438000000e+04 2.5609251180e+01 9.9113058229e-01 - 156 -3.6498046728e+02 1.3322357144e+05 -6.4058789978e+02 2.7560743250e+02 -1.1915637930e+01 -2.7082543605e+02 -3.9925208607e+02 4.1405260258e+01 8.1362000000e+04 2.5673671195e+01 9.9113418666e-01 - 157 -3.6495285352e+02 1.3320345495e+05 -6.4077115855e+02 2.7581830503e+02 -1.1972832088e+01 -2.7082543605e+02 -3.9922713390e+02 4.1254243482e+01 8.1981000000e+04 2.6423815298e+01 9.9114878499e-01 - 158 -3.6496108215e+02 1.3320943647e+05 -6.4070318654e+02 2.7574210440e+02 -1.1951032654e+01 -2.7082543605e+02 -3.9915225572e+02 4.1225537871e+01 8.2011000000e+04 2.6805293330e+01 9.9114864342e-01 - 159 -3.6496868890e+02 1.3321481324e+05 -6.4074924868e+02 2.7578055978e+02 -1.1940576184e+01 -2.7082543605e+02 -3.9926585298e+02 4.1282616529e+01 8.2031000000e+04 2.6504782546e+01 9.9114599334e-01 - 160 -3.6495133760e+02 1.3320231387e+05 -6.4087431382e+02 2.7592297622e+02 -1.2130724525e+01 -2.7082543605e+02 -3.9895361088e+02 4.1035457629e+01 8.2334000000e+04 2.7992519313e+01 9.9113391040e-01 - 161 -3.6497219304e+02 1.3321768255e+05 -6.4062001118e+02 2.7564781815e+02 -1.2001882235e+01 -2.7082543605e+02 -3.9902179103e+02 4.1229098129e+01 8.2390000000e+04 2.7375603932e+01 9.9112269952e-01 - 162 -3.6499263713e+02 1.3323250057e+05 -6.4069405840e+02 2.7570142126e+02 -1.2040834465e+01 -2.7082543605e+02 -3.9909510938e+02 4.1267321493e+01 8.3371000000e+04 2.7960876735e+01 9.9116822760e-01 - 163 -3.6495605361e+02 1.3320561262e+05 -6.4052271533e+02 2.7556666172e+02 -1.2035217873e+01 -2.7082543605e+02 -3.9907715653e+02 4.1415095123e+01 8.3713000000e+04 2.7972355268e+01 9.9118371838e-01 - 164 -3.6497380932e+02 1.3321851010e+05 -6.4053222296e+02 2.7555841365e+02 -1.2018337886e+01 -2.7082543605e+02 -3.9910202720e+02 4.1413578173e+01 8.3620000000e+04 2.7940957723e+01 9.9120654063e-01 - 165 -3.6493528523e+02 1.3319077726e+05 -6.4069378580e+02 2.7575850057e+02 -1.1962564176e+01 -2.7082543605e+02 -3.9925343333e+02 4.1347647755e+01 8.3699000000e+04 2.7951337952e+01 9.9114960309e-01 - 166 -3.6491514078e+02 1.3317577747e+05 -6.4106090996e+02 2.7614576917e+02 -1.1841799336e+01 -2.7082543605e+02 -3.9979990820e+02 4.1406233623e+01 8.2903000000e+04 2.7531956213e+01 9.9114828818e-01 - 167 -3.6495901576e+02 1.3320773969e+05 -6.4110168421e+02 2.7614266845e+02 -1.1590556862e+01 -2.7082543605e+02 -4.0005323440e+02 4.1367543095e+01 8.2964000000e+04 2.7544694337e+01 9.9116352275e-01 - 168 -3.6495282347e+02 1.3320343366e+05 -6.4138222541e+02 2.7642940193e+02 -1.1634946480e+01 -2.7082543605e+02 -4.0012721322e+02 4.1205370340e+01 8.2845000000e+04 2.7541375749e+01 9.9114654759e-01 - 169 -3.6493110183e+02 1.3318761528e+05 -6.4159466275e+02 2.7666356091e+02 -1.1791672256e+01 -2.7082543605e+02 -4.0004697980e+02 4.1069425360e+01 8.2618000000e+04 2.7498721900e+01 9.9113608984e-01 - 170 -3.6496172435e+02 1.3320979864e+05 -6.4116468846e+02 2.7620296411e+02 -1.1760201417e+01 -2.7082543605e+02 -3.9992152223e+02 4.1342471231e+01 8.1621000000e+04 2.6288356792e+01 9.9118284856e-01 - 171 -3.6498430770e+02 1.3322629406e+05 -6.4106394693e+02 2.7607963923e+02 -1.1820689763e+01 -2.7082543605e+02 -3.9987873758e+02 4.1460916462e+01 8.1630000000e+04 2.5853651103e+01 9.9116644970e-01 - 172 -3.6497666065e+02 1.3322073425e+05 -6.4104674400e+02 2.7607008336e+02 -1.1769867917e+01 -2.7082543605e+02 -3.9980910339e+02 4.1357663344e+01 8.2325000000e+04 2.7251729069e+01 9.9114791212e-01 - 173 -3.6495226106e+02 1.3320318245e+05 -6.4094717164e+02 2.7599491058e+02 -1.1956512435e+01 -2.7082543605e+02 -3.9956166164e+02 4.1396438480e+01 8.2723000000e+04 2.7519308625e+01 9.9116276999e-01 - 174 -3.6497551151e+02 1.3322026425e+05 -6.4099101327e+02 2.7601550176e+02 -1.1922769102e+01 -2.7082543605e+02 -3.9935395842e+02 4.1111150299e+01 8.2628000000e+04 2.7401807158e+01 9.9110551548e-01 - 175 -3.6499425311e+02 1.3323383102e+05 -6.4119729291e+02 2.7620303980e+02 -1.1893689515e+01 -2.7082543605e+02 -3.9947294207e+02 4.0994774713e+01 8.2783000000e+04 2.7454143141e+01 9.9113372936e-01 - 176 -3.6499697316e+02 1.3323554088e+05 -6.4081137131e+02 2.7581439815e+02 -1.1999466710e+01 -2.7082543605e+02 -3.9915177204e+02 4.1165303485e+01 8.3409000000e+04 2.7871506817e+01 9.9113886335e-01 - 177 -3.6497590833e+02 1.3321997498e+05 -6.4071749316e+02 2.7574158483e+02 -1.2001285322e+01 -2.7082543605e+02 -3.9891493194e+02 4.1024160158e+01 8.3575000000e+04 2.7853644237e+01 9.9115847692e-01 - 178 -3.6494184840e+02 1.3319514014e+05 -6.4060619431e+02 2.7566434591e+02 -1.1845110212e+01 -2.7082543605e+02 -3.9918321630e+02 4.1247568240e+01 8.3599000000e+04 2.7926175076e+01 9.9113381743e-01 - 179 -3.6497625102e+02 1.3322044120e+05 -6.4076274516e+02 2.7578649414e+02 -1.1897079834e+01 -2.7082543605e+02 -3.9925750244e+02 4.1217273154e+01 8.2786000000e+04 2.7556011060e+01 9.9117929749e-01 - 180 -3.6495273734e+02 1.3320335196e+05 -6.4095056071e+02 2.7599782338e+02 -1.1902164163e+01 -2.7082543605e+02 -3.9920667943e+02 4.0983718926e+01 8.2867000000e+04 2.8172254396e+01 9.9114852248e-01 - 181 -3.6496884146e+02 1.3321520313e+05 -6.4096905215e+02 2.7600021069e+02 -1.1903987832e+01 -2.7082543605e+02 -3.9937742580e+02 4.1137797535e+01 8.2450000000e+04 2.7330331702e+01 9.9118123837e-01 - 182 -3.6496102883e+02 1.3320929795e+05 -6.4096764776e+02 2.7600661892e+02 -1.1958220794e+01 -2.7082543605e+02 -3.9933353756e+02 4.1149546643e+01 8.2294000000e+04 2.7381603981e+01 9.9117017851e-01 - 183 -3.6500698780e+02 1.3324300067e+05 -6.4103211019e+02 2.7602512239e+02 -1.1932899701e+01 -2.7082543605e+02 -3.9956683206e+02 4.1293057614e+01 8.2448000000e+04 2.7409589046e+01 9.9111800705e-01 - 184 -3.6498005778e+02 1.3322311303e+05 -6.4060889994e+02 2.7562884216e+02 -1.1934091112e+01 -2.7082543605e+02 -3.9913434072e+02 4.1284967939e+01 8.2804000000e+04 2.7515809099e+01 9.9116671881e-01 - 185 -3.6495736239e+02 1.3320665577e+05 -6.4045252136e+02 2.7549515898e+02 -1.1871543350e+01 -2.7082543605e+02 -3.9907119136e+02 4.1315649393e+01 8.3019000000e+04 2.7595515691e+01 9.9115855074e-01 - 186 -3.6494554110e+02 1.3319795122e+05 -6.4087391841e+02 2.7592837731e+02 -1.1820730551e+01 -2.7082543605e+02 -3.9961444687e+02 4.1386695053e+01 8.2483000000e+04 2.7490785793e+01 9.9113992452e-01 - 187 -3.6501196081e+02 1.3324643950e+05 -6.4086814613e+02 2.7585618532e+02 -1.1942524027e+01 -2.7082543605e+02 -3.9939178418e+02 4.1291598123e+01 8.2115000000e+04 2.7016226742e+01 9.9115134281e-01 - 188 -3.6497946066e+02 1.3322270187e+05 -6.4113990007e+02 2.7616043941e+02 -1.1967258991e+01 -2.7082543605e+02 -3.9964678792e+02 4.1299582882e+01 8.1942000000e+04 2.6452139600e+01 9.9113309159e-01 - 189 -3.6495380841e+02 1.3320408670e+05 -6.4104772405e+02 2.7609391564e+02 -1.1918212699e+01 -2.7082543605e+02 -3.9950407403e+02 4.1199998727e+01 8.2340000000e+04 2.7359195121e+01 9.9111636327e-01 - 190 -3.6495274131e+02 1.3320305317e+05 -6.4121028502e+02 2.7625754371e+02 -1.1896163504e+01 -2.7082543605e+02 -3.9988770911e+02 4.1399023638e+01 8.2109000000e+04 2.7670589319e+01 9.9113169163e-01 - 191 -3.6493183177e+02 1.3318781593e+05 -6.4096034940e+02 2.7602851762e+02 -1.1898614287e+01 -2.7082543605e+02 -3.9976144353e+02 4.1525144467e+01 8.1310000000e+04 2.5800310318e+01 9.9116213868e-01 - 192 -3.6497054461e+02 1.3321617760e+05 -6.4118237878e+02 2.7621183417e+02 -1.1762938731e+01 -2.7082543605e+02 -3.9990640616e+02 4.1312402163e+01 8.1575000000e+04 2.5560649389e+01 9.9113606369e-01 - 193 -3.6495531079e+02 1.3320511946e+05 -6.4120373352e+02 2.7624842274e+02 -1.1798834421e+01 -2.7082543605e+02 -3.9977695448e+02 4.1197491420e+01 8.1755000000e+04 2.5728902912e+01 9.9110497717e-01 - 194 -3.6494943515e+02 1.3320111549e+05 -6.4119830531e+02 2.7624887016e+02 -1.1895168603e+01 -2.7082543605e+02 -3.9970035507e+02 4.1222654414e+01 8.2591000000e+04 2.7371900592e+01 9.9111140867e-01 - 195 -3.6498114813e+02 1.3322412452e+05 -6.4076363168e+02 2.7578248355e+02 -1.1897205143e+01 -2.7082543605e+02 -3.9939989789e+02 4.1358907398e+01 8.2504000000e+04 2.7563624029e+01 9.9117398582e-01 - 196 -3.6496573066e+02 1.3321264611e+05 -6.4042564356e+02 2.7545991291e+02 -1.1890846230e+01 -2.7082543605e+02 -3.9887307994e+02 4.1163718648e+01 8.2492000000e+04 2.7428688769e+01 9.9117871261e-01 - 197 -3.6495309652e+02 1.3320381320e+05 -6.4056002356e+02 2.7560692704e+02 -1.1814932144e+01 -2.7082543605e+02 -3.9903723104e+02 4.1117575669e+01 8.2398000000e+04 2.7340605654e+01 9.9119589568e-01 - 198 -3.6498885134e+02 1.3322981932e+05 -6.4081112867e+02 2.7582227733e+02 -1.1853051889e+01 -2.7082543605e+02 -3.9933115998e+02 4.1198519246e+01 8.1198000000e+04 2.5674281354e+01 9.9117666081e-01 - 199 -3.6494763188e+02 1.3319951200e+05 -6.4097674187e+02 2.7602910999e+02 -1.1841585144e+01 -2.7082543605e+02 -3.9961171987e+02 4.1301999188e+01 8.1520000000e+04 2.5702002942e+01 9.9115020157e-01 diff --git a/examples/attic/sc12_qmc/gr4x4x1/ref.s000.scalar.dat b/examples/attic/sc12_qmc/gr4x4x1/ref.s000.scalar.dat deleted file mode 100644 index 06ed59c529..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/ref.s000.scalar.dat +++ /dev/null @@ -1,9 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -3.6364970263e+02 1.3225443391e+05 -6.3671333862e+02 2.7306363599e+02 -1.1728031299e+01 -2.7082543605e+02 -3.9401178423e+02 3.9851912956e+01 1.0240000000e+04 2.8407759468e+00 3.1830749512e-01 - 1 -3.6386152364e+02 1.3240831644e+05 -6.3891317065e+02 2.7505164701e+02 -1.1415615378e+01 -2.7082543605e+02 -3.9782735978e+02 4.1155240556e+01 1.0240000000e+04 2.8473197699e+00 3.1801910400e-01 - 2 -3.6389219120e+02 1.3243105145e+05 -6.3921756028e+02 2.7532536908e+02 -1.1511826334e+01 -2.7082543605e+02 -3.9792760625e+02 4.1047308350e+01 1.0240000000e+04 2.8496892979e+00 3.1745147705e-01 - 3 -3.6388459304e+02 1.3242494363e+05 -6.3934949253e+02 2.7546489949e+02 -1.1273204804e+01 -2.7082543605e+02 -3.9879070889e+02 4.1539857211e+01 1.0240000000e+04 2.8534993090e+00 3.1769409180e-01 - 4 -3.6393627897e+02 1.3246184171e+05 -6.3931053448e+02 2.7537425551e+02 -1.1315872059e+01 -2.7082543605e+02 -3.9833742359e+02 4.1168197212e+01 1.0240000000e+04 2.8524949160e+00 3.1753959656e-01 - 5 -3.6398335651e+02 1.3249640182e+05 -6.3869618332e+02 2.7471282681e+02 -1.1518847365e+01 -2.7082543605e+02 -3.9742425815e+02 4.1072358242e+01 1.0240000000e+04 2.8539882208e+00 3.1787757874e-01 - 6 -3.6400036149e+02 1.3250921475e+05 -6.3800180253e+02 2.7400144103e+02 -1.1267106890e+01 -2.7082543605e+02 -3.9733306133e+02 4.1423801743e+01 1.0240000000e+04 2.8550247130e+00 3.1822738647e-01 - 7 -3.6387515699e+02 1.3241778308e+05 -6.3909018259e+02 2.7521502560e+02 -1.1497548691e+01 -2.7082543605e+02 -3.9777224209e+02 4.1005044245e+01 1.0240000000e+04 2.8529576758e+00 3.1796760559e-01 diff --git a/examples/attic/sc12_qmc/gr4x4x1/ref.s001.dmc.dat b/examples/attic/sc12_qmc/gr4x4x1/ref.s001.dmc.dat deleted file mode 100644 index e954f681f7..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/ref.s001.dmc.dat +++ /dev/null @@ -1,501 +0,0 @@ -# Index LocalEnergy Variance Weight NumOfWalkers AvgSentWalkers TrialEnergy DiffEff LivingFraction - 0 -3.6415231567e+02 1.3128170610e+01 8.2160132556e+03 8.1920000000e+03 0.0000000000e+00 -3.6389470648e+02 9.8509925927e-01 9.7485351562e-01 - 1 -3.6423794634e+02 1.3049077951e+01 9.0478647652e+03 8.1920000000e+03 0.0000000000e+00 -3.5930028541e+02 9.8493676284e-01 9.8779296875e-01 - 2 -3.6430942191e+02 1.2607483287e+01 9.0461463393e+03 9.0550000000e+03 1.1328125000e+00 -3.6433810536e+02 9.8500248113e-01 9.7680839315e-01 - 3 -3.6440238480e+02 1.2614538780e+01 9.0380074446e+03 9.0490000000e+03 7.1093750000e-01 -3.6440891810e+02 9.8488490183e-01 9.7756658194e-01 - 4 -3.6442727702e+02 1.2476312623e+01 9.0410322576e+03 9.0580000000e+03 6.7968750000e-01 -3.6450287508e+02 9.8502819503e-01 9.7648487525e-01 - 5 -3.6440883233e+02 1.2656337521e+01 9.0419396659e+03 9.0610000000e+03 6.5625000000e-01 -3.6452809844e+02 9.8484535934e-01 9.7671338704e-01 - 6 -3.6451201667e+02 1.2510572945e+01 9.0571365253e+03 9.0660000000e+03 6.5625000000e-01 -3.6451020542e+02 9.8492946390e-01 9.7540260313e-01 - 7 -3.6454379467e+02 1.3095961627e+01 9.0293772115e+03 9.0450000000e+03 7.0312500000e-01 -3.6461107072e+02 9.8480555327e-01 9.7700386954e-01 - 8 -3.6462760141e+02 1.2967927299e+01 9.0488199110e+03 9.0590000000e+03 7.1875000000e-01 -3.6464439534e+02 9.8439708076e-01 9.7803289546e-01 - 9 -3.6465181257e+02 1.2958063402e+01 9.0515638552e+03 9.0680000000e+03 7.1093750000e-01 -3.6472919507e+02 9.8483518449e-01 9.7386413763e-01 - 10 -3.6461606414e+02 1.2793817796e+01 9.0306577442e+03 9.0510000000e+03 7.0312500000e-01 -3.6475152975e+02 9.8469058721e-01 9.7514086841e-01 - 11 -3.6464229636e+02 1.2486774848e+01 9.0178960722e+03 9.0320000000e+03 6.7187500000e-01 -3.6471367990e+02 9.8491035421e-01 9.7486713906e-01 - 12 -3.6467298043e+02 1.2715217726e+01 9.0211206618e+03 9.0350000000e+03 6.6406250000e-01 -3.6474024422e+02 9.8487915163e-01 9.7299391256e-01 - 13 -3.6472607813e+02 1.2905358463e+01 8.9831234706e+03 8.9950000000e+03 6.8750000000e-01 -3.6476649123e+02 9.8478479431e-01 9.7509727626e-01 - 14 -3.6475529273e+02 1.2695260421e+01 8.9576482483e+03 8.9710000000e+03 7.5781250000e-01 -3.6481691721e+02 9.8475077214e-01 9.7425036228e-01 - 15 -3.6475202006e+02 1.2914783404e+01 8.9291366935e+03 8.9460000000e+03 6.8750000000e-01 -3.6484334116e+02 9.8476060607e-01 9.7473731277e-01 - 16 -3.6473058653e+02 1.2401537115e+01 8.8916989559e+03 8.9090000000e+03 6.5625000000e-01 -3.6483592399e+02 9.8473732959e-01 9.7418341003e-01 - 17 -3.6471471809e+02 1.2557503987e+01 8.8701700843e+03 8.8850000000e+03 7.0312500000e-01 -3.6481179292e+02 9.8479427676e-01 9.7850309510e-01 - 18 -3.6468474487e+02 1.2744456462e+01 8.8590617308e+03 8.8780000000e+03 6.7187500000e-01 -3.6479513633e+02 9.8469917840e-01 9.7544492003e-01 - 19 -3.6473260220e+02 1.2574057034e+01 8.8490051988e+03 8.8590000000e+03 5.9375000000e-01 -3.6476302069e+02 9.8466383168e-01 9.7821424540e-01 - 20 -3.6478560608e+02 1.2759306560e+01 8.8671414989e+03 8.8770000000e+03 6.7187500000e-01 -3.6481290780e+02 9.8467509066e-01 9.7634335924e-01 - 21 -3.6478790627e+02 1.2297436376e+01 8.8569530152e+03 8.8710000000e+03 7.4218750000e-01 -3.6486523554e+02 9.8485803435e-01 9.7486190959e-01 - 22 -3.6485427666e+02 1.2630977206e+01 8.8561572935e+03 8.8640000000e+03 7.4218750000e-01 -3.6486674633e+02 9.8472779770e-01 9.7518050542e-01 - 23 -3.6478539566e+02 1.2503339769e+01 8.8153526690e+03 8.8350000000e+03 7.3437500000e-01 -3.6492983970e+02 9.8479383418e-01 9.7340124505e-01 - 24 -3.6478312594e+02 1.2734647665e+01 8.7742141232e+03 8.7870000000e+03 6.9531250000e-01 -3.6485551094e+02 9.8470359098e-01 9.7371116422e-01 - 25 -3.6476744915e+02 1.2796306965e+01 8.7630716242e+03 8.7750000000e+03 7.1875000000e-01 -3.6485187464e+02 9.8484415688e-01 9.7641025641e-01 - 26 -3.6478160883e+02 1.3215155617e+01 8.7799427460e+03 8.7900000000e+03 6.1718750000e-01 -3.6483790580e+02 9.8471271631e-01 9.7758816837e-01 - 27 -3.6483148209e+02 1.2924534387e+01 8.7765987488e+03 8.7860000000e+03 6.4062500000e-01 -3.6485161031e+02 9.8467279295e-01 9.7587070339e-01 - 28 -3.6481829388e+02 1.2646347486e+01 8.7720409725e+03 8.7860000000e+03 7.1093750000e-01 -3.6490148357e+02 9.8462609390e-01 9.7609833827e-01 - 29 -3.6480574989e+02 1.2777524435e+01 8.7418346617e+03 8.7560000000e+03 7.7343750000e-01 -3.6488487499e+02 9.8489212158e-01 9.7852900868e-01 - 30 -3.6480247028e+02 1.2479166166e+01 8.7632751255e+03 8.7760000000e+03 6.0937500000e-01 -3.6487461255e+02 9.8459234310e-01 9.7664083865e-01 - 31 -3.6479718686e+02 1.2450839405e+01 8.7582045892e+03 8.7710000000e+03 6.4843750000e-01 -3.6487076303e+02 9.8471132755e-01 9.7457530498e-01 - 32 -3.6478908964e+02 1.2588256929e+01 8.7689735721e+03 8.7800000000e+03 7.1875000000e-01 -3.6486650520e+02 9.8486965556e-01 9.7642369021e-01 - 33 -3.6482431076e+02 1.2762205674e+01 8.7589094396e+03 8.7680000000e+03 7.2656250000e-01 -3.6485704030e+02 9.8457943858e-01 9.7604927007e-01 - 34 -3.6487591704e+02 1.2400416819e+01 8.7732805182e+03 8.7800000000e+03 7.2656250000e-01 -3.6489362910e+02 9.8480614761e-01 9.7790432802e-01 - 35 -3.6485451272e+02 1.2915958087e+01 8.7607904403e+03 8.7760000000e+03 6.9531250000e-01 -3.6494477970e+02 9.8453936827e-01 9.6923427530e-01 - 36 -3.6489994454e+02 1.2530754624e+01 8.7132779931e+03 8.7170000000e+03 7.2656250000e-01 -3.6491662979e+02 9.8486478464e-01 9.7820351038e-01 - 37 -3.6491489414e+02 1.2724519386e+01 8.7368498797e+03 8.7470000000e+03 7.1875000000e-01 -3.6496549725e+02 9.8482606170e-01 9.7542014405e-01 - 38 -3.6496767620e+02 1.2984256058e+01 8.7480389683e+03 8.7540000000e+03 7.1093750000e-01 -3.6498124681e+02 9.8466056483e-01 9.7486863148e-01 - 39 -3.6491690748e+02 1.3931948695e+01 8.7247981403e+03 8.7410000000e+03 7.8125000000e-01 -3.6503254273e+02 9.8480606031e-01 9.7448804485e-01 - 40 -3.6487963962e+02 1.2571306795e+01 8.7014577701e+03 8.7160000000e+03 6.8750000000e-01 -3.6497890983e+02 9.8466425372e-01 9.7246443323e-01 - 41 -3.6496338518e+02 1.2632268279e+01 8.6737998488e+03 8.6760000000e+03 7.5781250000e-01 -3.6493704215e+02 9.8476731103e-01 9.7510373444e-01 - 42 -3.6495176669e+02 1.2533942449e+01 8.6576796079e+03 8.6680000000e+03 6.4062500000e-01 -3.6501986520e+02 9.8478168273e-01 9.7611905861e-01 - 43 -3.6493339604e+02 1.2955278975e+01 8.6232634101e+03 8.6350000000e+03 7.3437500000e-01 -3.6500443233e+02 9.8482222207e-01 9.7579617834e-01 - 44 -3.6489818886e+02 1.3193133193e+01 8.6005841105e+03 8.6130000000e+03 6.6406250000e-01 -3.6498351066e+02 9.8471007088e-01 9.7515383722e-01 - 45 -3.6490080307e+02 1.3566004478e+01 8.6156022202e+03 8.6240000000e+03 7.0312500000e-01 -3.6494957981e+02 9.8470508242e-01 9.7993970315e-01 - 46 -3.6491009249e+02 1.2842202332e+01 8.6381290646e+03 8.6480000000e+03 7.1093750000e-01 -3.6495497308e+02 9.8477053153e-01 9.7537002775e-01 - 47 -3.6491244893e+02 1.5095446150e+01 8.6188449726e+03 8.6290000000e+03 6.4843750000e-01 -3.6496206304e+02 9.8462606470e-01 9.7612701356e-01 - 48 -3.6489669742e+02 1.2813074148e+01 8.6193401108e+03 8.6310000000e+03 7.5000000000e-01 -3.6496465123e+02 9.8478336458e-01 9.7555323833e-01 - 49 -3.6496298262e+02 1.2832867329e+01 8.6105207122e+03 8.6130000000e+03 6.7968750000e-01 -3.6494681204e+02 9.8462415039e-01 9.7422500871e-01 - 50 -3.6488849471e+02 1.2519677555e+01 8.5840562835e+03 8.5970000000e+03 6.5625000000e-01 -3.6501123786e+02 9.8472553556e-01 9.7417703850e-01 - 51 -3.6490804089e+02 1.2216469485e+01 8.5752477377e+03 8.5800000000e+03 7.8906250000e-01 -3.6493477056e+02 9.8453275033e-01 9.7564102564e-01 - 52 -3.6494380653e+02 1.3525711066e+01 8.5848506727e+03 8.5900000000e+03 6.7968750000e-01 -3.6495548156e+02 9.8503032843e-01 9.7660069849e-01 - 53 -3.6488746035e+02 1.2512506313e+01 8.5660795715e+03 8.5800000000e+03 6.2500000000e-01 -3.6499008237e+02 9.8477895626e-01 9.7552447552e-01 - 54 -3.6488005947e+02 1.2580616924e+01 8.5676305383e+03 8.5760000000e+03 7.1093750000e-01 -3.6493326989e+02 9.8452937278e-01 9.7574626866e-01 - 55 -3.6488442108e+02 1.2441892307e+01 8.5772076240e+03 8.5840000000e+03 6.4062500000e-01 -3.6492680141e+02 9.8493438886e-01 9.7518639329e-01 - 56 -3.6489563166e+02 1.2148379060e+01 8.5924401683e+03 8.5990000000e+03 7.5000000000e-01 -3.6493290893e+02 9.8491736516e-01 9.7743923712e-01 - 57 -3.6488656793e+02 1.2339948909e+01 8.5935618013e+03 8.6030000000e+03 6.4062500000e-01 -3.6494458457e+02 9.8475237806e-01 9.7477624085e-01 - 58 -3.6492276698e+02 1.2203702595e+01 8.5817749236e+03 8.5870000000e+03 6.3281250000e-01 -3.6493365929e+02 9.8461507872e-01 9.7472924188e-01 - 59 -3.6490520190e+02 1.2540880389e+01 8.5657383772e+03 8.5740000000e+03 7.8125000000e-01 -3.6496834328e+02 9.8489228363e-01 9.7480755773e-01 - 60 -3.6491544846e+02 1.2698945522e+01 8.5546648664e+03 8.5610000000e+03 6.2500000000e-01 -3.6494926084e+02 9.8463170546e-01 9.7547015536e-01 - 61 -3.6492003848e+02 1.4013684835e+01 8.5654357453e+03 8.5730000000e+03 6.4843750000e-01 -3.6496090812e+02 9.8486736711e-01 9.7690423422e-01 - 62 -3.6495585437e+02 1.2839671117e+01 8.5525540341e+03 8.5590000000e+03 7.2656250000e-01 -3.6496386378e+02 9.8470006790e-01 9.7277719360e-01 - 63 -3.6494023363e+02 1.2593458959e+01 8.5138892003e+03 8.5210000000e+03 6.6406250000e-01 -3.6499523001e+02 9.8469130943e-01 9.7605914799e-01 - 64 -3.6497833485e+02 1.2944395165e+01 8.5260261179e+03 8.5290000000e+03 7.2656250000e-01 -3.6498054768e+02 9.8472902415e-01 9.7537812170e-01 - 65 -3.6492764072e+02 1.2573651552e+01 8.5261033847e+03 8.5360000000e+03 7.6562500000e-01 -3.6501946929e+02 9.8483403158e-01 9.7832708529e-01 - 66 -3.6498098066e+02 1.2830165854e+01 8.5463709304e+03 8.5500000000e+03 6.2500000000e-01 -3.6497041394e+02 9.8488998279e-01 9.7614035088e-01 - 67 -3.6490986266e+02 1.2902875578e+01 8.5334801191e+03 8.5470000000e+03 7.2656250000e-01 -3.6502340294e+02 9.8493453503e-01 9.7507897508e-01 - 68 -3.6496654279e+02 1.2848821541e+01 8.5371868085e+03 8.5390000000e+03 6.7968750000e-01 -3.6495134850e+02 9.8486726753e-01 9.7564117578e-01 - 69 -3.6500196554e+02 1.2929842022e+01 8.5142930016e+03 8.5190000000e+03 7.0312500000e-01 -3.6500568368e+02 9.8467304547e-01 9.7746214344e-01 - 70 -3.6491319077e+02 1.2490912229e+01 8.5060600441e+03 8.5210000000e+03 5.7031250000e-01 -3.6504134117e+02 9.8451947567e-01 9.7641121934e-01 - 71 -3.6487291150e+02 1.2875437717e+01 8.5193554772e+03 8.5300000000e+03 7.5781250000e-01 -3.6495362206e+02 9.8491369039e-01 9.7596717468e-01 - 72 -3.6490388664e+02 1.3072386147e+01 8.5238483121e+03 8.5280000000e+03 7.2656250000e-01 -3.6491310830e+02 9.8482753781e-01 9.7701688555e-01 - 73 -3.6486188312e+02 1.2339780880e+01 8.5524948860e+03 8.5630000000e+03 6.6406250000e-01 -3.6494817917e+02 9.8471573188e-01 9.7617657363e-01 - 74 -3.6493889281e+02 1.2801180567e+01 8.5572495971e+03 8.5580000000e+03 7.4218750000e-01 -3.6490559157e+02 9.8473140125e-01 9.7616265483e-01 - 75 -3.6501625996e+02 1.2729572563e+01 8.5495320673e+03 8.5510000000e+03 7.1875000000e-01 -3.6498178298e+02 9.8476738332e-01 9.7380423342e-01 - 76 -3.6497488831e+02 1.3464084540e+01 8.5113380339e+03 8.5210000000e+03 7.3437500000e-01 -3.6505563560e+02 9.8472239469e-01 9.7558971952e-01 - 77 -3.6492929410e+02 1.2693126330e+01 8.5170639152e+03 8.5280000000e+03 6.0937500000e-01 -3.6501508510e+02 9.8468553300e-01 9.7420262664e-01 - 78 -3.6493503461e+02 1.3335580613e+01 8.5221010742e+03 8.5280000000e+03 7.5781250000e-01 -3.6496949090e+02 9.8491611015e-01 9.7736866792e-01 - 79 -3.6493603564e+02 1.2878943046e+01 8.5164741762e+03 8.5230000000e+03 6.3281250000e-01 -3.6497464493e+02 9.8477344011e-01 9.7817669835e-01 - 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0 -3.6442691841e+02 1.3281982242e+05 -6.3946926773e+02 2.7504234932e+02 -1.1632974037e+01 -2.7082543605e+02 -3.9818877868e+02 4.1177921038e+01 8.9704000000e+04 2.8601126096e+01 9.9118788158e-01 - 1 -3.6469983440e+02 1.3301866139e+05 -6.3981877446e+02 2.7511894006e+02 -1.1950720003e+01 -2.7082543605e+02 -3.9817458589e+02 4.1131967485e+01 8.9387000000e+04 2.8424284224e+01 9.9117769693e-01 - 2 -3.6479627237e+02 1.3308901966e+05 -6.4009157420e+02 2.7529530183e+02 -1.1893559832e+01 -2.7082543605e+02 -3.9857166389e+02 4.1199085570e+01 8.8026000000e+04 2.8355672414e+01 9.9115972088e-01 - 3 -3.6486891274e+02 1.3314204353e+05 -6.4003412809e+02 2.7516521535e+02 -1.1913794709e+01 -2.7082543605e+02 -3.9834514346e+02 4.1050246129e+01 8.7550000000e+04 2.8294597327e+01 9.9114206689e-01 - 4 -3.6491962841e+02 1.3317953204e+05 -6.4043971505e+02 2.7552008664e+02 -1.1867591509e+01 -2.7082543605e+02 -3.9881924483e+02 4.1072557338e+01 8.6334000000e+04 2.8172044276e+01 9.9115475410e-01 - 5 -3.6490365753e+02 1.3316713875e+05 -6.4045675316e+02 2.7555309563e+02 -1.1955917423e+01 -2.7082543605e+02 -3.9873692522e+02 4.1061525536e+01 8.5834000000e+04 2.8144234115e+01 9.9116420690e-01 - 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48 -3.6499105991e+02 1.3323154739e+05 -6.4052955199e+02 2.7553849208e+02 -1.2022838082e+01 -2.7082543605e+02 -3.9897927994e+02 4.1298002077e+01 8.0161000000e+04 2.5381990311e+01 9.9114490422e-01 - 49 -3.6497188238e+02 1.3321737565e+05 -6.4073746271e+02 2.7576558033e+02 -1.1972595409e+01 -2.7082543605e+02 -3.9913780380e+02 4.1198372549e+01 8.1538000000e+04 2.5773146458e+01 9.9112856618e-01 diff --git a/examples/attic/sc12_qmc/gr4x4x1/submit.pbs b/examples/attic/sc12_qmc/gr4x4x1/submit.pbs deleted file mode 100644 index bb5ed45388..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1/submit.pbs +++ /dev/null @@ -1,52 +0,0 @@ -#!/bin/bash -##PBS -q core32q -##PBS -l mppwidth=32 -#PBS -l nodes=32:ppn=32 -#PBS -l walltime=1:00:00 -#PBS -N j128 -#PBS -e qmcpack.err -#PBS -o qmcpack.out -#PBS -V - -cd $PBS_O_WORKDIR - -#set to use default group that includes PAPI_FP_OPS -export PAT_RT_HWPC=0 - -#set to see where MPI tasks were placed -export MPICH_CPUMASK_DISPLAY=1 - -cd $PBS_O_WORKDIR -export HUGETLB_MORECORE=yes -export OMP_NUM_THREADS=8 -export MPICH_RANK_REORDER_DISPLAY=1 -export COUNTER1=GET_TIME_OF_DAY - -export MPICH_PTL_SEND_CREDITS=-1 -export MPICH_MAX_SHORT_MSG_SIZE=1024 -export MPICH_PTL_UNEX_EVENTS=800000 -export MPICH_UNEX_BUFFER_SIZE=16M -export MPI_MSGS_PER_PROC=32768 - -let NP=128 -let NPPNODE=4 - -#export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev/bin/qmcapp - -export twalkers=8 -export VMCBLOCKS=$twalkers -export VMCWALKERS=1 -let SAMPLES=$NP*$OMP_NUM_THREADS*$VMCBLOCKS - -export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev-cpu/bin/qmcapp -#export title=jyc.cpu.nofma.gr4x4x1.p${NP}x${OMP_NUM_THREADS}.w${twalkers} -#export qmcexe=/u/sciteam/jnkim/build/qmcpack-prec/bin/qmcapp - -#cat qmc.xml\ -#| sed s/TITLE/bench/ \ -#| sed s/VMCBLOCKS/$VMCBLOCKS/ \ -#| sed s/VMCWALKERS/$VMCWALKERS/ \ -#| sed s/DMCSAMPLES/$SAMPLES/ \ -#> input.xml - -aprun -n ${NP} -N ${NPPNODE} -d ${OMP_NUM_THREADS} ${qmcexe} input.xml &> qmc.log diff --git a/examples/attic/sc12_qmc/gr4x4x1_adios/C.BFD.xml b/examples/attic/sc12_qmc/gr4x4x1_adios/C.BFD.xml deleted file mode 100644 index 974ef08d14..0000000000 --- a/examples/attic/sc12_qmc/gr4x4x1_adios/C.BFD.xml +++ /dev/null @@ -1,13380 +0,0 @@ - - -
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-Definitions -* NP = # of MPI tasks -* OMP_NUM_THREADS = # of OpenMP threads per MPI task - -How to run -* Modify these variables in qmc.xml -** DMCWALKERS : total number of samples for the main DMC block -** VMCWALKERS : number of walkers per MPI tasks for the VMC block to generate DMCWALKERS samples -** VMCBLOCKS : number of VMC blocks needed to generate DMCWALKERS samples -* One can use any number of parallel processing units -** CPU: NP * OMP_NUM_THREADS -** GPU: NP (= # of GPUs) -* DMCWALKERS has to be equal to or larger than 8000. -* Choose VMCWALKERS and VMCBLOCKS for a given DMCWALKERS using this formula - VMCBLOCKS=DMCWALKERS/VMCWALKERS/NP -* VMCWALKERS is a tuning parameter -* The number of DMC blocks and steps are fixed - -Metrics -* DMC energy and its errorbar - $qmcpack/utils/energy.pl bench.s001.dmc.dat 200 -* Time to solution: total run time -* Efficiency defined as the number of samples generated per step excluding communication cost - $qmcpack/utils/energy.pl bench.s001.scalar.dat 20 | grep Efficiency - -Reference run -* input.xml: 128 MPI tasks and 8 threads, DMCWALKERS=8192 -* output files -** ref.s000.scalar.dat -** ref.s001.scalar.dat -** ref.s001.dmc.dat -** qmc.log -** ref.analysis.out : reference metrics, the key metrics marked by <<<< diff --git a/examples/attic/sc12_qmc/hydrogen/h.4x4x4.wfs.xml b/examples/attic/sc12_qmc/hydrogen/h.4x4x4.wfs.xml deleted file mode 100644 index bdf4131943..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/h.4x4x4.wfs.xml +++ /dev/null @@ -1,39 +0,0 @@ - - - - - - - - - - - - - - - - - - - 0.4378343869 0.2929797364 0.1879955556 0.1178666566 0.06993387117 0.04059397457 0.01999738315 0.008759605645 - - - 0.6494963918 0.3757433571 0.2196508582 0.1348387476 0.08165030057 0.04665236968 0.02322201705 0.009573212541 - - - - - 0.4965389582 0.5875948667 0.6302689648 0.6066828379 0.5180642247 0.4120768364 0.2356107758 0.07088550604 - - - - - - -0.1947549098 -0.1102429918 -0.05163952452 -0.01917582874 - - - - diff --git a/examples/attic/sc12_qmc/hydrogen/input.xml b/examples/attic/sc12_qmc/hydrogen/input.xml deleted file mode 100644 index c7fc40d23c..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/input.xml +++ /dev/null @@ -1,31 +0,0 @@ - - - - legacy - - - - - - - - - - - yes - 8 - 20 - 1 - 8192 - 10 - 1.0 - - - - no - 100 - 100 - 20 - 0.01 - - diff --git a/examples/attic/sc12_qmc/hydrogen/qmc.log b/examples/attic/sc12_qmc/hydrogen/qmc.log deleted file mode 100644 index bffe402b0f..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/qmc.log +++ /dev/null @@ -1,2110 +0,0 @@ -===================================================== - QMCPACK 0.6.1 - - (c) Copyright 2003- QMCPACK developers - - Subversion branch 5535 - Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012) -===================================================== - - MPI Nodes = 128 - MPI Nodes per group = 128 - MPI Group ID = 0 - OMP_NUM_THREADS = 8 - Input XML = input.xml - - Project = h.4x4x4 - date = 2012-11-02 09:56:57 CDT - host = jaguar - user = auser - - Random number offset = 825 seeds = 6353-15887 -Particles are grouped. Safe to use groups - expandSuperCell:: - TileMatrix != Identity. 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0.8750 0.8750 0.7500 10.895010 10.895010 9.338580 0 - Simulationcell after tiling - - - 12.45144 0 0 - 0 12.45144 0 - 0 0 12.45144 - - p p p - -Volume (A^3) = 1930.450813 -Reciprocal vectors without 2*pi. -g_1 = 0.08031199604 0 0 -g_2 = 0 0.08031199604 0 -g_3 = 0 0 0.08031199604 -Metric tensor in real-space. -h_1 = 155.0383581 0 0 -h_2 = 0 155.0383581 0 -h_3 = 0 0 155.0383581 -Metric tensor in g-space. -h_1 = 0.2546364532 0 0 -h_2 = 0 0.2546364532 0 -h_3 = 0 0 0.2546364532 - - - Long-range breakup parameters: - rc*kc = 15; rc = 1000000; kc = 0 - - - - -Particles are grouped. Safe to use groups - Long-range breakup parameters: - rc*kc = 15; rc = 6.22572; kc = 2.409359881 - - WignerSeitzRadius = 6.22572 - - SimulationCellRadius = 6.22572 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.409359881 - Simulation cell radius = 6.22572 - Wigner-Seitz radius = 6.22572 - - - 12.45144 0 0 - 0 12.45144 0 - 0 0 12.45144 - - p p p - -Volume (A^3) = 1930.450813 -Reciprocal vectors without 2*pi. -g_1 = 0.08031199604 0 0 -g_2 = 0 0.08031199604 0 -g_3 = 0 0 0.08031199604 -Metric tensor in real-space. -h_1 = 155.0383581 0 0 -h_2 = 0 155.0383581 0 -h_3 = 0 0 155.0383581 -Metric tensor in g-space. -h_1 = 0.2546364532 0 0 -h_2 = 0 0.2546364532 0 -h_3 = 0 0 0.2546364532 - - - Long-range breakup parameters: - rc*kc = 15; rc = 6.22572; kc = 2.409359881 - - - - Long-range breakup parameters: - rc*kc = 15; rc = 6.22572; kc = 2.409359881 - - WignerSeitzRadius = 6.22572 - - SimulationCellRadius = 6.22572 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.409359881 - [ 4 0 0 - 0 4 0 - 0 0 4 ] - WaveFunctionFactory::build - WaveFunctionFactory::addFermionTerm - SlaterDetBuilder::put(xmlNodePtr) - BasisSetFactory::createBasisSet -EinsplineSetBuilder: using libeinspline for B-spline orbitals. - - Built basis bspline - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. - Reading 128 orbitals from HDF5 file. - Reading orbital file in ESHDF format. - ESHDF orbital file version 2.0.0 - Lattice = - [ 3.112860 0.000000 0.000000 - 0.000000 3.112860 0.000000 - 0.000000 0.000000 3.112860 ] - SuperLattice = - [ 12.451440 0.000000 0.000000 - 0.000000 12.451440 0.000000 - 0.000000 0.000000 12.451440 ] -bands=4, elecs=256, spins=1, twists=512, muffin tins=0, core states=0 -atomic orbital=0 -Atom type(0) = 1 -Atom type(1) = 1 -Atom type(2) = 1 -Atom type(3) = 1 - Read 11513 density G-vectors. - EinsplineSetBuilder found density in the HDF5 file. - Read 0 VHXC G-vectors. -TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.07588277105 -Super twist #0: [ 0.00000 0.00000 0.00000 ] - Using k-points: 0 2 4 6 16 18 20 22 32 34 36 38 48 50 52 54 128 130 132 134 144 146 148 150 160 162 164 166 176 178 180 182 256 258 260 262 272 274 276 278 288 290 292 294 304 306 308 310 384 386 388 390 400 402 404 406 416 418 420 422 432 434 436 438 -Super twist #1: [ 0.00000 0.00000 0.50000 ] - Using k-points: 1 3 5 7 17 19 21 23 33 35 37 39 49 51 53 55 129 131 133 135 145 147 149 151 161 163 165 167 177 179 181 183 257 259 261 263 273 275 277 279 289 291 293 295 305 307 309 311 385 387 389 391 401 403 405 407 417 419 421 423 433 435 437 439 -Super twist #2: [ 0.00000 0.50000 0.00000 ] - Using k-points: 8 10 12 14 24 26 28 30 40 42 44 46 56 58 60 62 136 138 140 142 152 154 156 158 168 170 172 174 184 186 188 190 264 266 268 270 280 282 284 286 296 298 300 302 312 314 316 318 392 394 396 398 408 410 412 414 424 426 428 430 440 442 444 446 -Super twist #3: [ 0.00000 0.50000 0.50000 ] - Using k-points: 9 11 13 15 25 27 29 31 41 43 45 47 57 59 61 63 137 139 141 143 153 155 157 159 169 171 173 175 185 187 189 191 265 267 269 271 281 283 285 287 297 299 301 303 313 315 317 319 393 395 397 399 409 411 413 415 425 427 429 431 441 443 445 447 -Super twist #4: [ 0.50000 0.00000 0.00000 ] - Using k-points: 64 66 68 70 80 82 84 86 96 98 100 102 112 114 116 118 192 194 196 198 208 210 212 214 224 226 228 230 240 242 244 246 320 322 324 326 336 338 340 342 352 354 356 358 368 370 372 374 448 450 452 454 464 466 468 470 480 482 484 486 496 498 500 502 -Super twist #5: [ 0.50000 0.00000 0.50000 ] - Using k-points: 65 67 69 71 81 83 85 87 97 99 101 103 113 115 117 119 193 195 197 199 209 211 213 215 225 227 229 231 241 243 245 247 321 323 325 327 337 339 341 343 353 355 357 359 369 371 373 375 449 451 453 455 465 467 469 471 481 483 485 487 497 499 501 503 -Super twist #6: [ 0.50000 0.50000 0.00000 ] - Using k-points: 72 74 76 78 88 90 92 94 104 106 108 110 120 122 124 126 200 202 204 206 216 218 220 222 232 234 236 238 248 250 252 254 328 330 332 334 344 346 348 350 360 362 364 366 376 378 380 382 456 458 460 462 472 474 476 478 488 490 492 494 504 506 508 510 -Super twist #7: [ 0.50000 0.50000 0.50000 ] - Using k-points: 73 75 77 79 89 91 93 95 105 107 109 111 121 123 125 127 201 203 205 207 217 219 221 223 233 235 237 239 249 251 253 255 329 331 333 335 345 347 349 351 361 363 365 367 377 379 381 383 457 459 461 463 473 475 477 479 489 491 493 495 505 507 509 511 - Using supercell twist 0: [ 0.00000 0.00000 0.00000] -Using 1 copies of twist angle [-0.000, -0.000, -0.000] -Using 1 copies of twist angle [-0.000, -0.000, 0.500] -Using 2 copies of twist angle [-0.000, -0.000, 0.250] -Using 1 copies of twist angle [-0.000, 0.500, -0.000] -Using 1 copies of twist angle [-0.000, 0.500, 0.500] -Using 2 copies of twist angle [-0.000, 0.500, 0.250] -Using 2 copies of twist angle [-0.000, 0.250, -0.000] -Using 2 copies of twist angle [-0.000, 0.250, -0.250] -Using 2 copies of twist angle [-0.000, 0.250, 0.500] -Using 2 copies of twist angle [-0.000, 0.250, 0.250] -Using 1 copies of twist angle [ 0.500, -0.000, -0.000] -Using 1 copies of twist angle [ 0.500, -0.000, 0.500] -Using 2 copies of twist angle [ 0.500, -0.000, 0.250] -Using 1 copies of twist angle [ 0.500, 0.500, -0.000] -Using 1 copies of twist angle [ 0.500, 0.500, 0.500] -Using 2 copies of twist angle [ 0.500, 0.500, 0.250] -Using 2 copies of twist angle [ 0.500, 0.250, -0.000] -Using 2 copies of twist angle [ 0.500, 0.250, -0.250] -Using 2 copies of twist angle [ 0.500, 0.250, 0.500] -Using 2 copies of twist angle [ 0.500, 0.250, 0.250] -Using 2 copies of twist angle [ 0.250, -0.000, -0.000] -Using 2 copies of twist angle [ 0.250, -0.000, -0.250] -Using 2 copies of twist angle [ 0.250, -0.000, 0.500] -Using 2 copies of twist angle [ 0.250, -0.000, 0.250] -Using 2 copies of twist angle [ 0.250, -0.250, -0.000] -Using 2 copies of twist angle [ 0.250, -0.250, -0.250] -Using 2 copies of twist angle [ 0.250, -0.250, 0.500] -Using 2 copies of twist angle [ 0.250, -0.250, 0.250] -Using 2 copies of twist angle [ 0.250, 0.500, -0.000] -Using 2 copies of twist angle [ 0.250, 0.500, -0.250] -Using 2 copies of twist angle [ 0.250, 0.500, 0.500] -Using 2 copies of twist angle [ 0.250, 0.500, 0.250] -Using 2 copies of twist angle [ 0.250, 0.250, -0.000] -Using 2 copies of twist angle [ 0.250, 0.250, -0.250] -Using 2 copies of twist angle [ 0.250, 0.250, 0.500] -Using 2 copies of twist angle [ 0.250, 0.250, 0.250] -TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.003192548989 -Found 8 distinct supercell twists. -Using complex orbitals. -GGt = -0.1032002673 0 0 -0 0.1032002673 0 -0 0 0.1032002673 -Supercell reduced ion positions = - 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0.6250000000 0.6250000000 0.7500000000 - 0.5000000000 0.7500000000 0.0000000000 - 0.5000000000 0.8750000000 0.1250000000 - 0.6250000000 0.7500000000 0.1250000000 - 0.6250000000 0.8750000000 0.0000000000 - 0.5000000000 0.7500000000 0.2500000000 - 0.5000000000 0.8750000000 0.3750000000 - 0.6250000000 0.7500000000 0.3750000000 - 0.6250000000 0.8750000000 0.2500000000 - 0.5000000000 0.7500000000 0.5000000000 - 0.5000000000 0.8750000000 0.6250000000 - 0.6250000000 0.7500000000 0.6250000000 - 0.6250000000 0.8750000000 0.5000000000 - 0.5000000000 0.7500000000 0.7500000000 - 0.5000000000 0.8750000000 0.8750000000 - 0.6250000000 0.7500000000 0.8750000000 - 0.6250000000 0.8750000000 0.7500000000 - 0.7500000000 0.0000000000 0.0000000000 - 0.7500000000 0.1250000000 0.1250000000 - 0.8750000000 0.0000000000 0.1250000000 - 0.8750000000 0.1250000000 0.0000000000 - 0.7500000000 0.0000000000 0.2500000000 - 0.7500000000 0.1250000000 0.3750000000 - 0.8750000000 0.0000000000 0.3750000000 - 0.8750000000 0.1250000000 0.2500000000 - 0.7500000000 0.0000000000 0.5000000000 - 0.7500000000 0.1250000000 0.6250000000 - 0.8750000000 0.0000000000 0.6250000000 - 0.8750000000 0.1250000000 0.5000000000 - 0.7500000000 0.0000000000 0.7500000000 - 0.7500000000 0.1250000000 0.8750000000 - 0.8750000000 0.0000000000 0.8750000000 - 0.8750000000 0.1250000000 0.7500000000 - 0.7500000000 0.2500000000 0.0000000000 - 0.7500000000 0.3750000000 0.1250000000 - 0.8750000000 0.2500000000 0.1250000000 - 0.8750000000 0.3750000000 0.0000000000 - 0.7500000000 0.2500000000 0.2500000000 - 0.7500000000 0.3750000000 0.3750000000 - 0.8750000000 0.2500000000 0.3750000000 - 0.8750000000 0.3750000000 0.2500000000 - 0.7500000000 0.2500000000 0.5000000000 - 0.7500000000 0.3750000000 0.6250000000 - 0.8750000000 0.2500000000 0.6250000000 - 0.8750000000 0.3750000000 0.5000000000 - 0.7500000000 0.2500000000 0.7500000000 - 0.7500000000 0.3750000000 0.8750000000 - 0.8750000000 0.2500000000 0.8750000000 - 0.8750000000 0.3750000000 0.7500000000 - 0.7500000000 0.5000000000 0.0000000000 - 0.7500000000 0.6250000000 0.1250000000 - 0.8750000000 0.5000000000 0.1250000000 - 0.8750000000 0.6250000000 0.0000000000 - 0.7500000000 0.5000000000 0.2500000000 - 0.7500000000 0.6250000000 0.3750000000 - 0.8750000000 0.5000000000 0.3750000000 - 0.8750000000 0.6250000000 0.2500000000 - 0.7500000000 0.5000000000 0.5000000000 - 0.7500000000 0.6250000000 0.6250000000 - 0.8750000000 0.5000000000 0.6250000000 - 0.8750000000 0.6250000000 0.5000000000 - 0.7500000000 0.5000000000 0.7500000000 - 0.7500000000 0.6250000000 0.8750000000 - 0.8750000000 0.5000000000 0.8750000000 - 0.8750000000 0.6250000000 0.7500000000 - 0.7500000000 0.7500000000 0.0000000000 - 0.7500000000 0.8750000000 0.1250000000 - 0.8750000000 0.7500000000 0.1250000000 - 0.8750000000 0.8750000000 0.0000000000 - 0.7500000000 0.7500000000 0.2500000000 - 0.7500000000 0.8750000000 0.3750000000 - 0.8750000000 0.7500000000 0.3750000000 - 0.8750000000 0.8750000000 0.2500000000 - 0.7500000000 0.7500000000 0.5000000000 - 0.7500000000 0.8750000000 0.6250000000 - 0.8750000000 0.7500000000 0.6250000000 - 0.8750000000 0.8750000000 0.5000000000 - 0.7500000000 0.7500000000 0.7500000000 - 0.7500000000 0.8750000000 0.8750000000 - 0.8750000000 0.7500000000 0.8750000000 - 0.8750000000 0.8750000000 0.7500000000 -Sorting the bands now: -We will read 74 distinct orbitals. -There are 0 core states and 74 valence states. - EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended >* - Valence state: ti= 0 bi= 0 energy=-0.60672 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 6 bi= 0 energy=-0.48085 k=( 0.0000, 0.0000, 0.5046) rank=0 - Valence state: ti= 48 bi= 0 energy=-0.48085 k=( 0.0000, 0.5046, 0.0000) rank=0 - Valence state: ti=384 bi= 0 energy=-0.48085 k=( 0.5046, 0.0000, 0.0000) rank=0 - Valence state: ti= 50 bi= 0 energy=-0.35519 k=( 0.0000, 0.5046, -0.5046) rank=0 - Valence state: ti= 54 bi= 0 energy=-0.35519 k=( 0.0000, 0.5046, 0.5046) rank=0 - Valence state: ti=386 bi= 0 energy=-0.35519 k=( 0.5046, 0.0000, -0.5046) rank=0 - Valence state: ti=390 bi= 0 energy=-0.35519 k=( 0.5046, 0.0000, 0.5046) rank=0 - Valence state: ti=400 bi= 0 energy=-0.35519 k=( 0.5046, -0.5046, 0.0000) rank=0 - Valence state: ti=432 bi= 0 energy=-0.35519 k=( 0.5046, 0.5046, 0.0000) rank=0 - Valence state: ti=402 bi= 0 energy=-0.22989 k=( 0.5046, -0.5046, -0.5046) rank=0 - Valence state: ti=406 bi= 0 energy=-0.22989 k=( 0.5046, -0.5046, 0.5046) rank=0 - Valence state: ti=434 bi= 0 energy=-0.22989 k=( 0.5046, 0.5046, -0.5046) rank=0 - Valence state: ti=438 bi= 0 energy=-0.22989 k=( 0.5046, 0.5046, 0.5046) rank=0 - Valence state: ti= 4 bi= 0 energy=-0.10407 k=( 0.0000, 0.0000, 1.0092) rank=0 - Valence state: ti= 4 bi= 1 energy=-0.10407 k=( 0.0000, 0.0000, 1.0092) rank=0 - Valence state: ti= 32 bi= 0 energy=-0.10407 k=( 0.0000, 1.0092, 0.0000) rank=0 - Valence state: ti= 32 bi= 1 energy=-0.10407 k=( 0.0000, 1.0092, 0.0000) rank=0 - Valence state: ti=256 bi= 0 energy=-0.10407 k=( 1.0092, 0.0000, 0.0000) rank=0 - Valence state: ti=256 bi= 1 energy=-0.10407 k=( 1.0092, 0.0000, 0.0000) rank=0 - Valence state: ti= 38 bi= 0 energy= 0.02063 k=( 0.0000, 1.0092, 0.5046) rank=0 - Valence state: ti= 38 bi= 1 energy= 0.02063 k=( 0.0000, 1.0092, 0.5046) rank=0 - Valence state: ti= 52 bi= 0 energy= 0.02063 k=( 0.0000, 0.5046, 1.0092) rank=0 - Valence state: ti= 52 bi= 1 energy= 0.02063 k=( 0.0000, 0.5046, 1.0092) rank=0 - Valence state: ti=262 bi= 0 energy= 0.02063 k=( 1.0092, 0.0000, 0.5046) rank=0 - Valence state: ti=262 bi= 1 energy= 0.02063 k=( 1.0092, 0.0000, 0.5046) rank=0 - Valence state: ti=304 bi= 0 energy= 0.02063 k=( 1.0092, 0.5046, 0.0000) rank=0 - Valence state: ti=304 bi= 1 energy= 0.02063 k=( 1.0092, 0.5046, 0.0000) rank=0 - Valence state: ti=388 bi= 0 energy= 0.02063 k=( 0.5046, 0.0000, 1.0092) rank=0 - Valence state: ti=388 bi= 1 energy= 0.02063 k=( 0.5046, 0.0000, 1.0092) rank=0 - Valence state: ti=416 bi= 0 energy= 0.02063 k=( 0.5046, 1.0092, 0.0000) rank=0 - Valence state: ti=416 bi= 1 energy= 0.02063 k=( 0.5046, 1.0092, 0.0000) rank=0 - Valence state: ti=306 bi= 0 energy= 0.14430 k=( 1.0092, 0.5046, -0.5046) rank=0 - Valence state: ti=306 bi= 1 energy= 0.14430 k=( 1.0092, 0.5046, -0.5046) rank=0 - Valence state: ti=310 bi= 0 energy= 0.14430 k=( 1.0092, 0.5046, 0.5046) rank=0 - Valence state: ti=310 bi= 1 energy= 0.14430 k=( 1.0092, 0.5046, 0.5046) rank=0 - Valence state: ti=404 bi= 0 energy= 0.14430 k=( 0.5046, -0.5046, 1.0092) rank=0 - Valence state: ti=404 bi= 1 energy= 0.14430 k=( 0.5046, -0.5046, 1.0092) rank=0 - Valence state: ti=418 bi= 0 energy= 0.14430 k=( 0.5046, 1.0092, -0.5046) rank=0 - Valence state: ti=418 bi= 1 energy= 0.14430 k=( 0.5046, 1.0092, -0.5046) rank=0 - Valence state: ti=422 bi= 0 energy= 0.14430 k=( 0.5046, 1.0092, 0.5046) rank=0 - Valence state: ti=422 bi= 1 energy= 0.14430 k=( 0.5046, 1.0092, 0.5046) rank=0 - Valence state: ti=436 bi= 0 energy= 0.14430 k=( 0.5046, 0.5046, 1.0092) rank=0 - Valence state: ti=436 bi= 1 energy= 0.14430 k=( 0.5046, 0.5046, 1.0092) rank=0 - Valence state: ti= 36 bi= 0 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0 - Valence state: ti= 36 bi= 1 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0 - Valence state: ti= 36 bi= 2 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0 - Valence state: ti= 36 bi= 3 energy= 0.39201 k=( 0.0000, 1.0092, 1.0092) rank=0 - Valence state: ti=260 bi= 0 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0 - Valence state: ti=260 bi= 1 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0 - Valence state: ti=260 bi= 2 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0 - Valence state: ti=260 bi= 3 energy= 0.39201 k=( 1.0092, 0.0000, 1.0092) rank=0 - Valence state: ti=288 bi= 0 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0 - Valence state: ti=288 bi= 1 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0 - Valence state: ti=288 bi= 2 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0 - Valence state: ti=288 bi= 3 energy= 0.39201 k=( 1.0092, 1.0092, 0.0000) rank=0 - Valence state: ti=294 bi= 0 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0 - Valence state: ti=294 bi= 1 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0 - Valence state: ti=294 bi= 2 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0 - Valence state: ti=294 bi= 3 energy= 0.50850 k=( 1.0092, 1.0092, 0.5046) rank=0 - Valence state: ti=308 bi= 0 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0 - Valence state: ti=308 bi= 1 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0 - Valence state: ti=308 bi= 2 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0 - Valence state: ti=308 bi= 3 energy= 0.50850 k=( 1.0092, 0.5046, 1.0092) rank=0 - Valence state: ti=420 bi= 0 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0 - Valence state: ti=420 bi= 1 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0 - Valence state: ti=420 bi= 2 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0 - Valence state: ti=420 bi= 3 energy= 0.50850 k=( 0.5046, 1.0092, 1.0092) rank=0 - Valence state: ti= 6 bi= 1 energy= 0.51863 k=( 0.0000, 0.0000, 0.5046) rank=0 - Valence state: ti= 48 bi= 1 energy= 0.51863 k=( 0.0000, 0.5046, 0.0000) rank=0 - Valence state: ti=384 bi= 1 energy= 0.51863 k=( 0.5046, 0.0000, 0.0000) rank=0 - Valence state: ti= 50 bi= 1 energy= 0.63989 k=( 0.0000, 0.5046, -0.5046) rank=0 - Valence state: ti= 50 bi= 2 energy= 0.63989 k=( 0.0000, 0.5046, -0.5046) rank=0 - Valence state: ti= 54 bi= 1 energy= 0.63989 k=( 0.0000, 0.5046, 0.5046) rank=0 -B-spline mesh factor is 1 -B-spline mesh size is (28, 28, 28) -Maxmimum number of Gvecs 1881 -MeshSize = (28, 28, 28) - No rotations defined - READBANDS::PREP = 0.01175717195 - READBANDS::H5 = 0.06184104993 - READBANDS::UNPACK = 0.008565199445 - READBANDS::FFT = 0.06399910804 - READBANDS::PHASE = 0.02108509513 - READBANDS::SPLINE = 0.2987222251 - READBANDS::SUM = 0.4599668401 -TIMER EinsplineSetBuilder::ReadBands 0.474022241 - Using Identity for the LCOrbitalSet - Creating a new SPO set updet - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. -SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object. - Using Identity for the LCOrbitalSet - Creating a new SPO set downdet - JastrowBuilder::addTwoBody(xmlNodePtr) - BsplineJastrowBuilder::put(xmlNodePtr) - Distance table for AA: source/target = e - PBC=bulk Orthorhombic=yes - Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 e_e - ... ParticleSet::addTable Reuse Table #0 e_e - BsplineJastrowBuilder adds a functor with cusp = -0.25 - BsplineFunctor::put(xmlNodePtr) - Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.22572. - size = 8 parameters - cusp = -0.25 - rcut = 6.22572 -Parameter Name Value -uu_0 0.4378343869 1 1 ON 0 -uu_1 0.2929797364 1 1 ON 1 -uu_2 0.1879955556 1 1 ON 2 -uu_3 0.1178666566 1 1 ON 3 -uu_4 0.06993387117 1 1 ON 4 -uu_5 0.04059397457 1 1 ON 5 -uu_6 0.01999738315 1 1 ON 6 -uu_7 0.008759605645 1 1 ON 7 - BsplineJastrowBuilder adds a functor with cusp = -0.5 - BsplineFunctor::put(xmlNodePtr) - Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.22572. - size = 8 parameters - cusp = -0.5 - rcut = 6.22572 -Parameter Name Value -ud_0 0.6494963918 1 1 ON 0 -ud_1 0.3757433571 1 1 ON 1 -ud_2 0.2196508582 1 1 ON 2 -ud_3 0.1348387476 1 1 ON 3 -ud_4 0.08165030057 1 1 ON 4 -ud_5 0.04665236968 1 1 ON 5 -ud_6 0.02322201705 1 1 ON 6 -ud_7 0.009573212541 1 1 ON 7 - JastrowBuilder::addOneBody(xmlNodePtr) - - Using BsplineBuilder for one-body jastrow with B-spline functions - BsplineJastrowBuilder::put(xmlNodePtr) - BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) - Distance table for AB: source = ion0 target = e - PBC=bulk Orthorhombic=yes - Using bonding box/reduced coordinates - ... ParticleSet::addTable Create Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - BsplineFunctor::put(xmlNodePtr) - Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 6.22572. - size = 8 parameters - cusp = 0 - rcut = 6.22572 -Parameter Name Value -eH_0 0.4965389582 1 1 ON 0 -eH_1 0.5875948667 1 1 ON 1 -eH_2 0.6302689648 1 1 ON 2 -eH_3 0.6066828379 1 1 ON 3 -eH_4 0.5180642247 1 1 ON 4 -eH_5 0.4120768364 1 1 ON 5 -eH_6 0.2356107758 1 1 ON 6 -eH_7 0.07088550604 1 1 ON 7 -Adding function of type 0 for atom 0. -Adding function of type 0 for atom 1. -Adding function of type 0 for atom 2. -Adding function of type 0 for atom 3. -Adding function of type 0 for atom 4. -Adding function of type 0 for atom 5. -Adding function of type 0 for atom 6. -Adding function of type 0 for atom 7. -Adding function of type 0 for atom 8. -Adding function of type 0 for atom 9. -Adding function of type 0 for atom 10. -Adding function of type 0 for atom 11. -Adding function of type 0 for atom 12. -Adding function of type 0 for atom 13. -Adding function of type 0 for atom 14. -Adding function of type 0 for atom 15. -Adding function of type 0 for atom 16. -Adding function of type 0 for atom 17. -Adding function of type 0 for atom 18. -Adding function of type 0 for atom 19. -Adding function of type 0 for atom 20. -Adding function of type 0 for atom 21. -Adding function of type 0 for atom 22. -Adding function of type 0 for atom 23. -Adding function of type 0 for atom 24. -Adding function of type 0 for atom 25. -Adding function of type 0 for atom 26. -Adding function of type 0 for atom 27. -Adding function of type 0 for atom 28. -Adding function of type 0 for atom 29. -Adding function of type 0 for atom 30. -Adding function of type 0 for atom 31. -Adding function of type 0 for atom 32. -Adding function of type 0 for atom 33. -Adding function of type 0 for atom 34. -Adding function of type 0 for atom 35. -Adding function of type 0 for atom 36. -Adding function of type 0 for atom 37. -Adding function of type 0 for atom 38. -Adding function of type 0 for atom 39. -Adding function of type 0 for atom 40. -Adding function of type 0 for atom 41. -Adding function of type 0 for atom 42. -Adding function of type 0 for atom 43. -Adding function of type 0 for atom 44. -Adding function of type 0 for atom 45. -Adding function of type 0 for atom 46. -Adding function of type 0 for atom 47. -Adding function of type 0 for atom 48. -Adding function of type 0 for atom 49. -Adding function of type 0 for atom 50. -Adding function of type 0 for atom 51. -Adding function of type 0 for atom 52. -Adding function of type 0 for atom 53. -Adding function of type 0 for atom 54. -Adding function of type 0 for atom 55. -Adding function of type 0 for atom 56. -Adding function of type 0 for atom 57. -Adding function of type 0 for atom 58. -Adding function of type 0 for atom 59. -Adding function of type 0 for atom 60. -Adding function of type 0 for atom 61. -Adding function of type 0 for atom 62. -Adding function of type 0 for atom 63. -Adding function of type 0 for atom 64. -Adding function of type 0 for atom 65. -Adding function of type 0 for atom 66. -Adding function of type 0 for atom 67. -Adding function of type 0 for atom 68. -Adding function of type 0 for atom 69. -Adding function of type 0 for atom 70. -Adding function of type 0 for atom 71. -Adding function of type 0 for atom 72. -Adding function of type 0 for atom 73. -Adding function of type 0 for atom 74. -Adding function of type 0 for atom 75. -Adding function of type 0 for atom 76. -Adding function of type 0 for atom 77. -Adding function of type 0 for atom 78. -Adding function of type 0 for atom 79. -Adding function of type 0 for atom 80. -Adding function of type 0 for atom 81. -Adding function of type 0 for atom 82. -Adding function of type 0 for atom 83. -Adding function of type 0 for atom 84. -Adding function of type 0 for atom 85. -Adding function of type 0 for atom 86. -Adding function of type 0 for atom 87. -Adding function of type 0 for atom 88. -Adding function of type 0 for atom 89. -Adding function of type 0 for atom 90. -Adding function of type 0 for atom 91. -Adding function of type 0 for atom 92. -Adding function of type 0 for atom 93. -Adding function of type 0 for atom 94. -Adding function of type 0 for atom 95. -Adding function of type 0 for atom 96. -Adding function of type 0 for atom 97. -Adding function of type 0 for atom 98. -Adding function of type 0 for atom 99. -Adding function of type 0 for atom 100. -Adding function of type 0 for atom 101. -Adding function of type 0 for atom 102. -Adding function of type 0 for atom 103. -Adding function of type 0 for atom 104. -Adding function of type 0 for atom 105. -Adding function of type 0 for atom 106. -Adding function of type 0 for atom 107. -Adding function of type 0 for atom 108. -Adding function of type 0 for atom 109. -Adding function of type 0 for atom 110. -Adding function of type 0 for atom 111. -Adding function of type 0 for atom 112. -Adding function of type 0 for atom 113. -Adding function of type 0 for atom 114. -Adding function of type 0 for atom 115. -Adding function of type 0 for atom 116. -Adding function of type 0 for atom 117. -Adding function of type 0 for atom 118. -Adding function of type 0 for atom 119. -Adding function of type 0 for atom 120. -Adding function of type 0 for atom 121. -Adding function of type 0 for atom 122. -Adding function of type 0 for atom 123. -Adding function of type 0 for atom 124. -Adding function of type 0 for atom 125. -Adding function of type 0 for atom 126. -Adding function of type 0 for atom 127. -Adding function of type 0 for atom 128. -Adding function of type 0 for atom 129. -Adding function of type 0 for atom 130. -Adding function of type 0 for atom 131. -Adding function of type 0 for atom 132. -Adding function of type 0 for atom 133. -Adding function of type 0 for atom 134. -Adding function of type 0 for atom 135. -Adding function of type 0 for atom 136. -Adding function of type 0 for atom 137. -Adding function of type 0 for atom 138. -Adding function of type 0 for atom 139. -Adding function of type 0 for atom 140. -Adding function of type 0 for atom 141. -Adding function of type 0 for atom 142. -Adding function of type 0 for atom 143. -Adding function of type 0 for atom 144. -Adding function of type 0 for atom 145. -Adding function of type 0 for atom 146. -Adding function of type 0 for atom 147. -Adding function of type 0 for atom 148. -Adding function of type 0 for atom 149. -Adding function of type 0 for atom 150. -Adding function of type 0 for atom 151. -Adding function of type 0 for atom 152. -Adding function of type 0 for atom 153. -Adding function of type 0 for atom 154. -Adding function of type 0 for atom 155. -Adding function of type 0 for atom 156. -Adding function of type 0 for atom 157. -Adding function of type 0 for atom 158. -Adding function of type 0 for atom 159. -Adding function of type 0 for atom 160. -Adding function of type 0 for atom 161. -Adding function of type 0 for atom 162. -Adding function of type 0 for atom 163. -Adding function of type 0 for atom 164. -Adding function of type 0 for atom 165. -Adding function of type 0 for atom 166. -Adding function of type 0 for atom 167. -Adding function of type 0 for atom 168. -Adding function of type 0 for atom 169. -Adding function of type 0 for atom 170. -Adding function of type 0 for atom 171. -Adding function of type 0 for atom 172. -Adding function of type 0 for atom 173. -Adding function of type 0 for atom 174. -Adding function of type 0 for atom 175. -Adding function of type 0 for atom 176. -Adding function of type 0 for atom 177. -Adding function of type 0 for atom 178. -Adding function of type 0 for atom 179. -Adding function of type 0 for atom 180. -Adding function of type 0 for atom 181. -Adding function of type 0 for atom 182. -Adding function of type 0 for atom 183. -Adding function of type 0 for atom 184. -Adding function of type 0 for atom 185. -Adding function of type 0 for atom 186. -Adding function of type 0 for atom 187. -Adding function of type 0 for atom 188. -Adding function of type 0 for atom 189. -Adding function of type 0 for atom 190. -Adding function of type 0 for atom 191. -Adding function of type 0 for atom 192. -Adding function of type 0 for atom 193. -Adding function of type 0 for atom 194. -Adding function of type 0 for atom 195. -Adding function of type 0 for atom 196. -Adding function of type 0 for atom 197. -Adding function of type 0 for atom 198. -Adding function of type 0 for atom 199. -Adding function of type 0 for atom 200. -Adding function of type 0 for atom 201. -Adding function of type 0 for atom 202. -Adding function of type 0 for atom 203. -Adding function of type 0 for atom 204. -Adding function of type 0 for atom 205. -Adding function of type 0 for atom 206. -Adding function of type 0 for atom 207. -Adding function of type 0 for atom 208. -Adding function of type 0 for atom 209. -Adding function of type 0 for atom 210. -Adding function of type 0 for atom 211. -Adding function of type 0 for atom 212. -Adding function of type 0 for atom 213. -Adding function of type 0 for atom 214. -Adding function of type 0 for atom 215. -Adding function of type 0 for atom 216. -Adding function of type 0 for atom 217. -Adding function of type 0 for atom 218. -Adding function of type 0 for atom 219. -Adding function of type 0 for atom 220. -Adding function of type 0 for atom 221. -Adding function of type 0 for atom 222. -Adding function of type 0 for atom 223. -Adding function of type 0 for atom 224. -Adding function of type 0 for atom 225. -Adding function of type 0 for atom 226. -Adding function of type 0 for atom 227. -Adding function of type 0 for atom 228. -Adding function of type 0 for atom 229. -Adding function of type 0 for atom 230. -Adding function of type 0 for atom 231. -Adding function of type 0 for atom 232. -Adding function of type 0 for atom 233. -Adding function of type 0 for atom 234. -Adding function of type 0 for atom 235. -Adding function of type 0 for atom 236. -Adding function of type 0 for atom 237. -Adding function of type 0 for atom 238. -Adding function of type 0 for atom 239. -Adding function of type 0 for atom 240. -Adding function of type 0 for atom 241. -Adding function of type 0 for atom 242. -Adding function of type 0 for atom 243. -Adding function of type 0 for atom 244. -Adding function of type 0 for atom 245. -Adding function of type 0 for atom 246. -Adding function of type 0 for atom 247. -Adding function of type 0 for atom 248. -Adding function of type 0 for atom 249. -Adding function of type 0 for atom 250. -Adding function of type 0 for atom 251. -Adding function of type 0 for atom 252. -Adding function of type 0 for atom 253. -Adding function of type 0 for atom 254. -Adding function of type 0 for atom 255. - JastrowBuilder::addOneBody(xmlNodePtr) - - Using BsplineBuilder for one-body jastrow with B-spline functions - BsplineJastrowBuilder::put(xmlNodePtr) - BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) - ... ParticleSet::addTable Reuse Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - BsplineFunctor::put(xmlNodePtr) - size = 4 parameters - cusp = 1 - rcut = 0.5 -Parameter Name Value -eHc_0 -0.1947549098 1 1 ON 0 -eHc_1 -0.1102429918 1 1 ON 1 -eHc_2 -0.05163952452 1 1 ON 2 -eHc_3 -0.01917582874 1 1 ON 3 -Adding function of type 0 for atom 0. -Adding function of type 0 for atom 1. -Adding function of type 0 for atom 2. -Adding function of type 0 for atom 3. -Adding function of type 0 for atom 4. -Adding function of type 0 for atom 5. -Adding function of type 0 for atom 6. -Adding function of type 0 for atom 7. -Adding function of type 0 for atom 8. -Adding function of type 0 for atom 9. -Adding function of type 0 for atom 10. -Adding function of type 0 for atom 11. -Adding function of type 0 for atom 12. -Adding function of type 0 for atom 13. -Adding function of type 0 for atom 14. -Adding function of type 0 for atom 15. -Adding function of type 0 for atom 16. -Adding function of type 0 for atom 17. -Adding function of type 0 for atom 18. -Adding function of type 0 for atom 19. -Adding function of type 0 for atom 20. -Adding function of type 0 for atom 21. -Adding function of type 0 for atom 22. -Adding function of type 0 for atom 23. -Adding function of type 0 for atom 24. -Adding function of type 0 for atom 25. -Adding function of type 0 for atom 26. -Adding function of type 0 for atom 27. -Adding function of type 0 for atom 28. -Adding function of type 0 for atom 29. -Adding function of type 0 for atom 30. -Adding function of type 0 for atom 31. -Adding function of type 0 for atom 32. -Adding function of type 0 for atom 33. -Adding function of type 0 for atom 34. -Adding function of type 0 for atom 35. -Adding function of type 0 for atom 36. -Adding function of type 0 for atom 37. -Adding function of type 0 for atom 38. -Adding function of type 0 for atom 39. -Adding function of type 0 for atom 40. -Adding function of type 0 for atom 41. -Adding function of type 0 for atom 42. -Adding function of type 0 for atom 43. -Adding function of type 0 for atom 44. -Adding function of type 0 for atom 45. -Adding function of type 0 for atom 46. -Adding function of type 0 for atom 47. -Adding function of type 0 for atom 48. -Adding function of type 0 for atom 49. -Adding function of type 0 for atom 50. -Adding function of type 0 for atom 51. -Adding function of type 0 for atom 52. -Adding function of type 0 for atom 53. -Adding function of type 0 for atom 54. -Adding function of type 0 for atom 55. -Adding function of type 0 for atom 56. -Adding function of type 0 for atom 57. -Adding function of type 0 for atom 58. -Adding function of type 0 for atom 59. -Adding function of type 0 for atom 60. -Adding function of type 0 for atom 61. -Adding function of type 0 for atom 62. -Adding function of type 0 for atom 63. -Adding function of type 0 for atom 64. -Adding function of type 0 for atom 65. -Adding function of type 0 for atom 66. -Adding function of type 0 for atom 67. -Adding function of type 0 for atom 68. -Adding function of type 0 for atom 69. -Adding function of type 0 for atom 70. -Adding function of type 0 for atom 71. -Adding function of type 0 for atom 72. -Adding function of type 0 for atom 73. -Adding function of type 0 for atom 74. -Adding function of type 0 for atom 75. -Adding function of type 0 for atom 76. -Adding function of type 0 for atom 77. -Adding function of type 0 for atom 78. -Adding function of type 0 for atom 79. -Adding function of type 0 for atom 80. -Adding function of type 0 for atom 81. -Adding function of type 0 for atom 82. -Adding function of type 0 for atom 83. -Adding function of type 0 for atom 84. -Adding function of type 0 for atom 85. -Adding function of type 0 for atom 86. -Adding function of type 0 for atom 87. -Adding function of type 0 for atom 88. -Adding function of type 0 for atom 89. -Adding function of type 0 for atom 90. -Adding function of type 0 for atom 91. -Adding function of type 0 for atom 92. -Adding function of type 0 for atom 93. -Adding function of type 0 for atom 94. -Adding function of type 0 for atom 95. -Adding function of type 0 for atom 96. -Adding function of type 0 for atom 97. -Adding function of type 0 for atom 98. -Adding function of type 0 for atom 99. -Adding function of type 0 for atom 100. -Adding function of type 0 for atom 101. -Adding function of type 0 for atom 102. -Adding function of type 0 for atom 103. -Adding function of type 0 for atom 104. -Adding function of type 0 for atom 105. -Adding function of type 0 for atom 106. -Adding function of type 0 for atom 107. -Adding function of type 0 for atom 108. -Adding function of type 0 for atom 109. -Adding function of type 0 for atom 110. -Adding function of type 0 for atom 111. -Adding function of type 0 for atom 112. -Adding function of type 0 for atom 113. -Adding function of type 0 for atom 114. -Adding function of type 0 for atom 115. -Adding function of type 0 for atom 116. -Adding function of type 0 for atom 117. -Adding function of type 0 for atom 118. -Adding function of type 0 for atom 119. -Adding function of type 0 for atom 120. -Adding function of type 0 for atom 121. -Adding function of type 0 for atom 122. -Adding function of type 0 for atom 123. -Adding function of type 0 for atom 124. -Adding function of type 0 for atom 125. -Adding function of type 0 for atom 126. -Adding function of type 0 for atom 127. -Adding function of type 0 for atom 128. -Adding function of type 0 for atom 129. -Adding function of type 0 for atom 130. -Adding function of type 0 for atom 131. -Adding function of type 0 for atom 132. -Adding function of type 0 for atom 133. -Adding function of type 0 for atom 134. -Adding function of type 0 for atom 135. -Adding function of type 0 for atom 136. -Adding function of type 0 for atom 137. -Adding function of type 0 for atom 138. -Adding function of type 0 for atom 139. -Adding function of type 0 for atom 140. -Adding function of type 0 for atom 141. -Adding function of type 0 for atom 142. -Adding function of type 0 for atom 143. -Adding function of type 0 for atom 144. -Adding function of type 0 for atom 145. -Adding function of type 0 for atom 146. -Adding function of type 0 for atom 147. -Adding function of type 0 for atom 148. -Adding function of type 0 for atom 149. -Adding function of type 0 for atom 150. -Adding function of type 0 for atom 151. -Adding function of type 0 for atom 152. -Adding function of type 0 for atom 153. -Adding function of type 0 for atom 154. -Adding function of type 0 for atom 155. -Adding function of type 0 for atom 156. -Adding function of type 0 for atom 157. -Adding function of type 0 for atom 158. -Adding function of type 0 for atom 159. -Adding function of type 0 for atom 160. -Adding function of type 0 for atom 161. -Adding function of type 0 for atom 162. -Adding function of type 0 for atom 163. -Adding function of type 0 for atom 164. -Adding function of type 0 for atom 165. -Adding function of type 0 for atom 166. -Adding function of type 0 for atom 167. -Adding function of type 0 for atom 168. -Adding function of type 0 for atom 169. -Adding function of type 0 for atom 170. -Adding function of type 0 for atom 171. -Adding function of type 0 for atom 172. -Adding function of type 0 for atom 173. -Adding function of type 0 for atom 174. -Adding function of type 0 for atom 175. -Adding function of type 0 for atom 176. -Adding function of type 0 for atom 177. -Adding function of type 0 for atom 178. -Adding function of type 0 for atom 179. -Adding function of type 0 for atom 180. -Adding function of type 0 for atom 181. -Adding function of type 0 for atom 182. -Adding function of type 0 for atom 183. -Adding function of type 0 for atom 184. -Adding function of type 0 for atom 185. -Adding function of type 0 for atom 186. -Adding function of type 0 for atom 187. -Adding function of type 0 for atom 188. -Adding function of type 0 for atom 189. -Adding function of type 0 for atom 190. -Adding function of type 0 for atom 191. -Adding function of type 0 for atom 192. -Adding function of type 0 for atom 193. -Adding function of type 0 for atom 194. -Adding function of type 0 for atom 195. -Adding function of type 0 for atom 196. -Adding function of type 0 for atom 197. -Adding function of type 0 for atom 198. -Adding function of type 0 for atom 199. -Adding function of type 0 for atom 200. -Adding function of type 0 for atom 201. -Adding function of type 0 for atom 202. -Adding function of type 0 for atom 203. -Adding function of type 0 for atom 204. -Adding function of type 0 for atom 205. -Adding function of type 0 for atom 206. -Adding function of type 0 for atom 207. -Adding function of type 0 for atom 208. -Adding function of type 0 for atom 209. -Adding function of type 0 for atom 210. -Adding function of type 0 for atom 211. -Adding function of type 0 for atom 212. -Adding function of type 0 for atom 213. -Adding function of type 0 for atom 214. -Adding function of type 0 for atom 215. -Adding function of type 0 for atom 216. -Adding function of type 0 for atom 217. -Adding function of type 0 for atom 218. -Adding function of type 0 for atom 219. -Adding function of type 0 for atom 220. -Adding function of type 0 for atom 221. -Adding function of type 0 for atom 222. -Adding function of type 0 for atom 223. -Adding function of type 0 for atom 224. -Adding function of type 0 for atom 225. -Adding function of type 0 for atom 226. -Adding function of type 0 for atom 227. -Adding function of type 0 for atom 228. -Adding function of type 0 for atom 229. -Adding function of type 0 for atom 230. -Adding function of type 0 for atom 231. -Adding function of type 0 for atom 232. -Adding function of type 0 for atom 233. -Adding function of type 0 for atom 234. -Adding function of type 0 for atom 235. -Adding function of type 0 for atom 236. -Adding function of type 0 for atom 237. -Adding function of type 0 for atom 238. -Adding function of type 0 for atom 239. -Adding function of type 0 for atom 240. -Adding function of type 0 for atom 241. -Adding function of type 0 for atom 242. -Adding function of type 0 for atom 243. -Adding function of type 0 for atom 244. -Adding function of type 0 for atom 245. -Adding function of type 0 for atom 246. -Adding function of type 0 for atom 247. -Adding function of type 0 for atom 248. -Adding function of type 0 for atom 249. -Adding function of type 0 for atom 250. -Adding function of type 0 for atom 251. -Adding function of type 0 for atom 252. -Adding function of type 0 for atom 253. -Adding function of type 0 for atom 254. -Adding function of type 0 for atom 255. - HamiltonianPool::put - QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #0 e_e - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 e_e - - Creating CoulombHandler with the optimal breakup. - KContainer initialised with cutoff 15.13845461 - finding kc: 2.409359881 , -1 - LRBreakp parameter Kc =2.409359881 - Continuum approximation in k = [15.13845461,963.7439525) - PBCAA self-interaction term -63.00537383 - PBCAA total constant -329.4582033 - Maximum K shell 20 - Number of k vectors 460 - Fixed Coulomb potential for e - e-e Madelung Const. =-0.1098687632 - Vtot =0 - QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - CoulombPBCABTemp::CoulombPBCABTemp - ... ParticleSet::addTable Reuse Table #1 ion0_e - Clone CoulombHandler. - Constant of PBCAB 532.905659 - Maximum K shell 20 - Number of k vectors 460 - QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian - Creating Coulomb potential ion0-ion0 - ForceBase::ForceBase - Distance table for AA: source/target = ion0 - PBC=bulk Orthorhombic=yes - Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 ion0_ion0 - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 - Clone CoulombHandler. - PBCAA self-interaction term -63.00537383 - PBCAA total constant -329.4582033 - Maximum K shell 20 - Number of k vectors 460 - Fixed Coulomb potential for ion0 - e-e Madelung Const. =-0.1098687632 - Vtot =-188.5283757 - QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian - - QMCHamiltonian::add2WalkerProperty added - 4 to P::PropertyList - 0 to P::Collectables - starting Index of the observables in P::PropertyList = 9 - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 -========================================================= - Summary of QMC systems -========================================================= -ParticleSetPool has: - - ParticleSet e : 0 128 256 - - 256 - - u 12.03510191 0.1598173008 11.6922873 - u 11.96647385 1.864933462 0.889477796 - u 1.642491741 11.59870697 1.758002687 - u 2.199601991 1.311898027 11.90214436 - u 0.1054613287 0.08276952503 2.242676741 - u 12.30363656 1.750043467 3.823205041 - u 1.665082758 0.8681476931 4.767808787 - u 2.15195661 2.000069817 2.639865751 - u 0.5319879652 0.4143378117 5.65958859 - u 12.12658944 1.390597168 8.583500969 - u 0.9157717064 0.04656964056 8.38429617 - u 1.77977559 1.151807324 5.476327561 - u 0.6706804125 0.1765035723 9.88100609 - u 0.7083343758 1.36859062 11.38303722 - u 1.860631085 0.347797769 11.64446994 - u 1.377147532 0.8378661287 9.814726564 - u 12.03606668 2.870899769 0.7376395071 - u 0.1832215379 3.943575913 1.092791432 - u 1.608593148 3.785543132 2.122087317 - u 0.7071444821 4.437188336 0.005892111323 - u 11.87141893 3.769863706 3.197201415 - u 12.37389686 5.079455472 5.444495222 - u 1.651104466 2.800008413 5.486818238 - u 1.275886854 5.197229419 2.466510788 - u 11.67269032 3.378024588 5.911986876 - u 0.3465779784 5.472303073 7.680929943 - u 1.810209293 2.639334874 7.084610169 - u 1.426368116 4.07539879 5.588877062 - u 0.8429978706 2.859550574 9.358091926 - u 11.90578174 4.848522104 10.22768346 - u 2.430899317 3.035927528 10.96266056 - u 1.464844065 4.310875274 8.53961649 - u 0.07375362714 5.434796287 12.07171395 - u 12.27622047 8.495779163 1.071431728 - u 1.50080403 5.648325473 2.218784212 - u 2.072311258 8.32909451 0.4581593837 - u 0.2285797044 6.382585325 3.948525231 - u 0.07021861216 7.986633836 3.815798642 - u 0.9737144063 6.069135255 5.310472926 - u 1.428735932 8.617133269 3.361232615 - u 0.6887182588 5.821341484 6.596310025 - u 0.1556092552 8.519281828 7.326502967 - u 1.689120801 6.992028978 8.194891435 - u 1.044810867 7.130964768 6.524710713 - u 0.1005722414 5.744981447 8.60784923 - u 11.73224434 8.204172729 10.61243929 - u 0.7682518311 6.413202872 10.55031138 - u 1.975273438 8.478453239 8.999575923 - u 0.4069608233 10.11266039 12.34958602 - u 0.3097571674 10.58794432 2.321252172 - u 1.513016528 10.18166136 1.80647177 - u 1.24653325 10.09327396 12.2607174 - u 12.35191834 9.691010488 3.913534704 - u 0.8214105869 10.83575823 4.357896895 - u 1.900089551 8.527969757 4.670257962 - u 0.7579732769 10.60121835 3.339454617 - u 0.4228447858 8.57419121 6.11570248 - u 0.7047801165 10.37555908 7.689157979 - u 0.7525194789 9.52818661 7.47724182 - u 1.033774651 11.31013057 5.651526572 - u 0.8357741297 9.614151133 9.311488579 - u 0.6472887927 10.7293197 11.46838225 - u 0.9263847587 9.03306075 10.36125652 - u 1.88405825 11.11054053 8.550291912 - u 2.655916094 11.84778194 0.4494340976 - u 3.495005317 1.067715006 0.9316785283 - u 4.207398255 0.6265236524 1.967910156 - u 4.917204562 2.078071281 11.78689464 - u 2.993420726 0.7156852101 3.61157909 - u 3.081824597 0.7100587637 4.428698386 - u 5.511963451 0.1352206778 4.452937016 - u 4.143624618 1.245355172 2.478746329 - u 2.285953192 12.38354541 5.931089307 - u 3.629959706 1.389556263 8.474936287 - u 4.78243026 0.8720821216 7.825322272 - u 4.208970432 1.451872672 5.482507076 - u 3.653600695 0.694831843 9.338544458 - u 2.489317272 1.779328367 10.31474922 - u 5.148560241 11.99483508 10.31448974 - u 4.19409055 1.910853055 9.989549716 - u 2.557419251 3.525220802 11.90679706 - u 2.498830624 4.143663846 1.207321333 - u 4.922955971 3.889748037 1.883982047 - u 4.910018467 5.471449294 12.17981146 - u 2.915424606 3.465790076 2.330778536 - u 3.017390801 4.219401593 5.420074818 - u 4.031502659 2.522084877 4.529992287 - u 5.467046465 4.762517164 2.752186868 - u 3.251502362 2.520174678 6.861875795 - u 3.368015655 5.375904798 7.323039 - u 4.188250616 2.392593928 7.940294511 - u 3.853442009 4.434682533 5.992175182 - u 3.99089894 3.085526322 9.397675525 - u 2.342962725 4.45192027 11.26270604 - u 4.406513514 3.499525664 11.64108639 - u 5.069173714 5.300639415 9.804071914 - u 2.9422065 5.532583748 0.5153943236 - u 3.608450838 7.804648269 0.8290543478 - u 4.2377932 6.935083276 1.849356688 - u 4.897935872 7.250542593 0.6635558906 - u 3.353933703 6.514738034 3.908814669 - u 3.842577255 7.294166186 4.736938466 - u 5.090028165 5.540809045 4.310029411 - u 4.8721224 6.929676466 3.027188061 - u 3.357984486 5.420880999 5.966220562 - u 3.369827924 8.46334042 7.287034975 - u 3.794286668 6.316479235 7.818532976 - u 4.405899003 7.04188873 5.828441476 - u 3.243539618 6.327885408 8.473896904 - u 3.586031318 7.344083755 10.29551133 - u 5.480615357 6.455469325 10.6417153 - u 4.366952493 6.960734675 9.433767633 - u 3.217797747 9.986805731 0.5865008622 - u 3.110467285 10.01992073 1.459451507 - u 3.893665859 9.552369295 1.198808525 - u 5.177026259 11.31189952 11.86526698 - u 3.423480822 8.5198238 3.204209772 - u 3.107932121 11.74433321 4.437303825 - u 4.948450913 9.344159506 5.504292901 - u 4.767634946 11.65463366 3.547016609 - u 2.3145556 8.967419942 6.237639983 - u 3.845433067 10.509508 7.482288865 - u 5.523398977 9.197498935 7.94272951 - u 4.770608264 11.16706081 5.394507178 - u 3.087960214 8.479499537 9.147392789 - u 2.971360706 10.89657211 10.02600638 - u 4.289807761 8.76860208 11.44846297 - u 5.059147834 10.9897505 8.55485371 - d 5.92623874 0.7981530059 12.23131607 - d 7.003652628 1.934820103 1.392620519 - d 7.152891159 0.4726530255 1.161684235 - d 7.386376015 1.126380089 11.79294792 - d 6.292222433 12.35668113 3.985665805 - d 5.528520824 2.084848279 4.768684273 - d 8.341481475 12.2562731 4.01794526 - d 7.494693721 0.8897639376 3.61097348 - d 6.689809171 11.99665711 6.819845871 - d 6.80786847 2.021941859 7.313541785 - d 8.34980532 0.5882892005 7.455232511 - d 8.650280713 1.416489431 6.181476437 - d 6.857968102 12.36400936 8.732106578 - d 6.73312947 0.8373687795 10.92105575 - d 7.020887778 0.4358251157 10.81932586 - d 7.788445655 2.384060913 9.038281436 - d 6.557957541 3.91752993 12.31984855 - d 5.469720973 4.356235793 1.881475111 - d 7.09756027 3.367106994 2.04825025 - 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IonIon CoulombPBCAA potential: ion0_ion0 - -========================================================= - Start VMCSingleOMP - File Root h.4x4x4.s000 append = no -========================================================= - Walker Check Points are dumped every 180 block. - Walker Samples are dumped every 20 steps. - timestep = 1 - blocks = 8 - steps = 20 - substeps = 1 - current = 0 - walkers = 0 - Adding 8 walkers to 0 existing sets - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 13 - CloneManager::makeClones makes 8 clones for W/Psi/H. - Cloning methods for both Psi and H are used - Initial partition of walkers 0 1 2 3 4 5 6 7 8 - PbyP moves with drift, using VMCUpdatePbyPWithDriftFast - - Samples are dumped in memory every 20 steps - Total Sample Size =8192 - Sample Size per node=64 - Sample size for thread 0 = 8 - Sample size for thread 1 = 8 - Sample size for thread 2 = 8 - Sample size for thread 3 = 8 - Sample size for thread 4 = 8 - Sample size for thread 5 = 8 - Sample size for thread 6 = 8 - Sample size for thread 7 = 8 -==================================================== - SimpleFixedNodeBranch::finalize after a VMC block - QMC counter = 0 - time step = 1 - reference energy = -121.399 - reference variance = 2.84977 -==================================================== - QMC Execution time = 18.28826291 secs -Creating DMCMP for the qmc driver - -========================================================= - Start DMCOMP - File Root h.4x4x4.s001 append = no -========================================================= - Walker Check Points are dumped every 5050 block. - Walker Samples are dumped every 5050 steps. - timestep = 0.01 - blocks = 100 - steps = 50 - substeps = 1 - current = 0 - walkers = 8 - Using the current 8 walkers. - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 13 - EstimatorManager::add replace LocalEnergy estimator. - DMCOMP::resetUpdateEngines - Cannot make clones again. Use existing 8 clones - Creating WalkerController: target number of walkers = 8192 - Using WalkerControlMPI for dynamic population control. - START ALL OVER - WalkerControlBase parameters - maxCopy = 2 - QMC counter = 1 - time step = 0.01 - effective time step = 0.01 - trial energy = -121.3985459 - reference energy = -121.3985459 - Feedback = 1 - reference variance = 2.84976622 - target walkers = 8192 - branch cutoff = 50 75 - Max and mimum walkers per node= 129 13 - QMC Status (BranchMode) = 00001101 - Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64 - Updates by particle-by-particle moves using fast gradient version - DMC moves are rejected when a node crossing is detected -SimpleFixedNodeBranch::checkParameters - Average Energy of a population = -121.471 - Energy Variance = 2.77149 - - Fluctuating population - Persisent walkers are killed after 1 MC sweeps - BranchInterval = 1 - Steps per block = 50 - Number of blocks = 100 - - DMC Engine Initialization = 1.357445595 secs - - Warmup is completed after 100 - - TauEff = 0.009951146435 - TauEff/Tau = 0.9951146435 - Etrial = -122.0653199 - Running average of energy = -121.967829 - Variance = 9.024251798 -branch cutoff = 90.24251798 135.363777 -==================================================== - SimpleFixedNodeBranch::finalize after a DMC block - QMC counter = 1 - time step = 0.01 - effective time step = 0.00995123 - trial energy = -122.053 - reference energy = -122.078 - reference variance = 9.02425 - target walkers = 8192 - branch cutoff = 90.2425 135.364 - Max and mimum walkers per node= 129 13 - Feedback = 1 - QMC Status (BranchMode) = 00001111 -==================================================== - QMC Execution time = 4661.91432 secs - Total Execution time = 4680.210571 secs - -========================================================= - A new xml input file : h.4x4x4.s001.cont.xml -Application 84024 resources: utime ~4396193s, stime ~1744s diff --git a/examples/attic/sc12_qmc/hydrogen/qmc.xml b/examples/attic/sc12_qmc/hydrogen/qmc.xml deleted file mode 100644 index 285bb6d3fe..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/qmc.xml +++ /dev/null @@ -1,32 +0,0 @@ - - - - legacy - - - - - - - - - - - - yes - VMCBLOCKS - 10 - VMCWALKERS - DMCSAMPLES - 10 - 2.0 - - - - yes - 100 - 200 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/hydrogen/ref.analysis.out b/examples/attic/sc12_qmc/hydrogen/ref.analysis.out deleted file mode 100644 index eaa6a03c74..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/ref.analysis.out +++ /dev/null @@ -1,32 +0,0 @@ -DMC energy and its errorbar - $energy.pl ref.s001.dmc.dat 200 - -LocalEnergy = -122.0781 +/- 0.0015 -Variance = 7.9505 +/- 0.0087 -Weight = 8186 +/- 25 -NumOfWalkers = 8186 +/- 25 -AvgSentWalkers = 0.40548 +/- 0.00054 -TrialEnergy = -122.0795 +/- 0.0031 -DiffEff = 0.9951233 +/- 0.0000012 -LivingFraction = 0.990206 +/- 0.000016 - -Time to solution: total run time - $grep Execution qmc.log - QMC Execution time = 18.28826291 secs - QMC Execution time = 4661.91432 secs - Total Execution time = 4680.210571 secs - -Efficiency: - $energy.pl ref.s001.scalar.dat 20 - -LocalEnergy = -122.0780 +/- 0.0020 -Variance = 7.94 +/- 0.49 -LocalPotential = -344.294 +/- 0.017 -Kinetic = 222.216 +/- 0.016 -ElecElec = -118.5973 +/- 0.0084 -IonElec = -37.168 +/- 0.016 -IonIon = -188.5283757 +/- 0.0000013 -BlockWeight = 408455 +/- 614 -BlockCPU = 46.28 +/- 0.17 -AcceptRatio = 0.99706046 +/- 0.00000074 -Efficiency = 8825.231 +/- 0.000 diff --git a/examples/attic/sc12_qmc/hydrogen/ref.s000.scalar.dat b/examples/attic/sc12_qmc/hydrogen/ref.s000.scalar.dat deleted file mode 100644 index 9676225221..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/ref.s000.scalar.dat +++ /dev/null @@ -1,9 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonElec IonIon BlockWeight BlockCPU AcceptRatio - 0 -1.2144254899e+02 1.4756292353e+04 -3.4315215642e+02 2.2170960743e+02 -1.1817190237e+02 -3.6451878312e+01 -1.8852837574e+02 2.0480000000e+04 1.8863656501e+00 5.4038581848e-01 - 1 -1.2150116410e+02 1.4770366112e+04 -3.4369939079e+02 2.2219822669e+02 -1.1822892392e+02 -3.6942091120e+01 -1.8852837574e+02 2.0480000000e+04 1.8865956190e+00 5.3997840881e-01 - 2 -1.2151584181e+02 1.4774037649e+04 -3.4380815589e+02 2.2229231407e+02 -1.1807115091e+02 -3.7208629235e+01 -1.8852837574e+02 2.0480000000e+04 1.8900851324e+00 5.4014301300e-01 - 3 -1.2149074929e+02 1.4768041512e+04 -3.4326309523e+02 2.2177234594e+02 -1.1803391897e+02 -3.6700800516e+01 -1.8852837574e+02 2.0480000000e+04 1.8891334364e+00 5.4026489258e-01 - 4 -1.2155834268e+02 1.4784502424e+04 -3.4355924326e+02 2.2200090058e+02 -1.1816785805e+02 -3.6863009461e+01 -1.8852837574e+02 2.0480000000e+04 1.8892957331e+00 5.4025936127e-01 - 5 -1.2146121066e+02 1.4760858636e+04 -3.4332187558e+02 2.2186066492e+02 -1.1812745675e+02 -3.6666043083e+01 -1.8852837574e+02 2.0480000000e+04 1.8916925986e+00 5.4012222290e-01 - 6 -1.2150765437e+02 1.4772327868e+04 -3.4319216834e+02 2.2168451398e+02 -1.1810245556e+02 -3.6561337039e+01 -1.8852837574e+02 2.0480000000e+04 1.8905483606e+00 5.4002113342e-01 - 7 -1.2151647067e+02 1.4774291086e+04 -3.4367951032e+02 2.2216303965e+02 -1.1815731405e+02 -3.6993820526e+01 -1.8852837574e+02 2.0480000000e+04 1.8914378625e+00 5.4012088776e-01 diff --git a/examples/attic/sc12_qmc/hydrogen/ref.s001.dmc.dat b/examples/attic/sc12_qmc/hydrogen/ref.s001.dmc.dat deleted file mode 100644 index 19a0c99c67..0000000000 --- a/examples/attic/sc12_qmc/hydrogen/ref.s001.dmc.dat +++ /dev/null @@ -1,5001 +0,0 @@ -# Index LocalEnergy Variance Weight NumOfWalkers AvgSentWalkers TrialEnergy DiffEff LivingFraction - 0 -1.2157700933e+02 8.0550285074e+00 8.2022505396e+03 8.1920000000e+03 0.0000000000e+00 -1.2139854590e+02 9.9502523743e-01 9.9169921875e-01 - 1 -1.2160314353e+02 7.9605929903e+00 8.6090936070e+03 8.1920000000e+03 0.0000000000e+00 -1.1672497906e+02 9.9508233007e-01 9.9645996094e-01 - 2 -1.2164523984e+02 7.8508812859e+00 8.6350832878e+03 8.6380000000e+03 6.4062500000e-01 -1.2165615654e+02 9.9510212680e-01 9.9085436444e-01 - 3 -1.2165754259e+02 7.8859213299e+00 8.6298374778e+03 8.6340000000e+03 3.5156250000e-01 -1.2169778967e+02 9.9513561061e-01 9.8899698865e-01 - 4 -1.2171096817e+02 7.7314999072e+00 8.6269426092e+03 8.6290000000e+03 4.4531250000e-01 -1.2170951315e+02 9.9495983447e-01 9.8829528335e-01 - 5 -1.2173837060e+02 7.9599540030e+00 8.6143060734e+03 8.6170000000e+03 4.8437500000e-01 -1.2176154710e+02 9.9520188804e-01 9.9001972844e-01 - 6 -1.2174652825e+02 7.7703345730e+00 8.5960687200e+03 8.6000000000e+03 4.2968750000e-01 -1.2178697473e+02 9.9514726652e-01 9.8953488372e-01 - 7 -1.2176974855e+02 8.0277607218e+00 8.5969001705e+03 8.6000000000e+03 3.9843750000e-01 -1.2179513238e+02 9.9506306489e-01 9.8848837209e-01 - 8 -1.2177414045e+02 8.0955539604e+00 8.5994134567e+03 8.6030000000e+03 4.7656250000e-01 -1.2181870146e+02 9.9511953465e-01 9.9058467976e-01 - 9 -1.2173588665e+02 7.9456450991e+00 8.6120672351e+03 8.6180000000e+03 4.9218750000e-01 -1.2182483542e+02 9.9516428496e-01 9.9060106753e-01 - 10 -1.2178439829e+02 7.9590612258e+00 8.6096699274e+03 8.6120000000e+03 3.9062500000e-01 -1.2178588516e+02 9.9505436331e-01 9.9187180678e-01 - 11 -1.2176578857e+02 7.9084684683e+00 8.6195587295e+03 8.6250000000e+03 3.6718750000e-01 -1.2183590519e+02 9.9513629731e-01 9.9084057971e-01 - 12 -1.2185510043e+02 8.3146498650e+00 8.6303321974e+03 8.6310000000e+03 3.7500000000e-01 -1.2181799087e+02 9.9502604479e-01 9.9026763990e-01 - 13 -1.2183338621e+02 7.9039725695e+00 8.6314475021e+03 8.6370000000e+03 3.7500000000e-01 -1.2190799766e+02 9.9494429893e-01 9.9131642932e-01 - 14 -1.2185860794e+02 8.0063015082e+00 8.6373749506e+03 8.6410000000e+03 4.3750000000e-01 -1.2188674646e+02 9.9510759810e-01 9.9027890290e-01 - 15 -1.2184052927e+02 7.8966398221e+00 8.6386433585e+03 8.6440000000e+03 3.8281250000e-01 -1.2191231531e+02 9.9516908610e-01 9.8947246645e-01 - 16 -1.2191121718e+02 7.7675042339e+00 8.6284394725e+03 8.6300000000e+03 4.1406250000e-01 -1.2189261570e+02 9.9508179477e-01 9.8968713789e-01 - 17 -1.2190530672e+02 7.8208456658e+00 8.6174047276e+03 8.6220000000e+03 4.6875000000e-01 -1.2196237618e+02 9.9506287201e-01 9.9037346323e-01 - 18 -1.2188168026e+02 8.1034032274e+00 8.6096558864e+03 8.6150000000e+03 4.3750000000e-01 -1.2195565352e+02 9.9507403271e-01 9.8699941962e-01 - 19 -1.2193502790e+02 8.0909898962e+00 8.5724575956e+03 8.5740000000e+03 4.6093750000e-01 -1.2192725656e+02 9.9512015532e-01 9.9031957080e-01 - 20 -1.2190393654e+02 7.9538098450e+00 8.5718287292e+03 8.5770000000e+03 3.7500000000e-01 -1.2198095404e+02 9.9510547601e-01 9.8927363880e-01 - 21 -1.2189483470e+02 8.1676686422e+00 8.5587940879e+03 8.5630000000e+03 4.5312500000e-01 -1.2194822907e+02 9.9506868568e-01 9.8878897583e-01 - 22 -1.2189643346e+02 8.1177031392e+00 8.5353395041e+03 8.5390000000e+03 4.4531250000e-01 -1.2193632053e+02 9.9499071760e-01 9.8934301440e-01 - 23 -1.2191284417e+02 8.2227511841e+00 8.5425610956e+03 8.5450000000e+03 4.4531250000e-01 -1.2193862171e+02 9.9500826463e-01 9.8958455237e-01 - 24 -1.2191522758e+02 7.9813457226e+00 8.5245026500e+03 8.5280000000e+03 3.7500000000e-01 -1.2195304097e+02 9.9500592261e-01 9.8897748593e-01 - 25 -1.2195139536e+02 7.8375859152e+00 8.5101281672e+03 8.5120000000e+03 4.1406250000e-01 -1.2195354644e+02 9.9513832994e-01 9.8883928571e-01 - 26 -1.2196396690e+02 8.0314261209e+00 8.4986139462e+03 8.5010000000e+03 4.3750000000e-01 -1.2198842110e+02 9.9522105107e-01 9.8988354311e-01 - 27 -1.2197433159e+02 8.2760641615e+00 8.4896133317e+03 8.4920000000e+03 4.3750000000e-01 -1.2199993338e+02 9.9512814772e-01 9.8940178992e-01 - 28 -1.2193488403e+02 7.8042146916e+00 8.4935423615e+03 8.4980000000e+03 4.2187500000e-01 -1.2201100436e+02 9.9504543363e-01 9.9035067075e-01 - 29 -1.2198002863e+02 7.9827435398e+00 8.4867840738e+03 8.4880000000e+03 4.0625000000e-01 -1.2197037937e+02 9.9510778625e-01 9.8986804901e-01 - 30 -1.2194821023e+02 8.0621361741e+00 8.5039061647e+03 8.5080000000e+03 5.0000000000e-01 -1.2201787746e+02 9.9505834116e-01 9.9094969441e-01 - 31 -1.2195148998e+02 8.0248298088e+00 8.5034894991e+03 8.5070000000e+03 4.0625000000e-01 -1.2198594151e+02 9.9511305557e-01 9.8836252498e-01 - 32 -1.2196089581e+02 7.9973593823e+00 8.4996673948e+03 8.5020000000e+03 4.4531250000e-01 -1.2198863334e+02 9.9515535385e-01 9.9035521054e-01 - 33 -1.2194327447e+02 8.0486022573e+00 8.4917381826e+03 8.4960000000e+03 3.7500000000e-01 -1.2199733321e+02 9.9506242162e-01 9.8917137476e-01 - 34 -1.2194892351e+02 7.7975048606e+00 8.4764288312e+03 8.4790000000e+03 3.9843750000e-01 -1.2197770892e+02 9.9514200305e-01 9.9032904824e-01 - 35 -1.2195762891e+02 7.8474113718e+00 8.4771719241e+03 8.4800000000e+03 4.2187500000e-01 -1.2198347589e+02 9.9519700630e-01 9.9233490566e-01 - 36 -1.2198592101e+02 8.3051796962e+00 8.4979290199e+03 8.5000000000e+03 3.8281250000e-01 -1.2199453700e+02 9.9517519477e-01 9.8894117647e-01 - 37 -1.2197791970e+02 8.2904342160e+00 8.4976837629e+03 8.5010000000e+03 4.4531250000e-01 -1.2202294674e+02 9.9517487401e-01 9.8988354311e-01 - 38 -1.2198383491e+02 7.9814026722e+00 8.4900442072e+03 8.4930000000e+03 3.7500000000e-01 -1.2201400393e+02 9.9516302857e-01 9.9246438243e-01 - 39 -1.2201852319e+02 7.8996733262e+00 8.5097072968e+03 8.5120000000e+03 3.9062500000e-01 -1.2202215377e+02 9.9509830684e-01 9.8930921053e-01 - 40 -1.2199162872e+02 7.7945366576e+00 8.5107521101e+03 8.5150000000e+03 3.9062500000e-01 -1.2205719444e+02 9.9512379705e-01 9.9083969466e-01 - 41 -1.2196587452e+02 7.8787239049e+00 8.5144862168e+03 8.5190000000e+03 3.7500000000e-01 -1.2203076962e+02 9.9517418693e-01 9.9002230309e-01 - 42 -1.2196161064e+02 8.0964546558e+00 8.5174541065e+03 8.5210000000e+03 4.1406250000e-01 -1.2200525016e+02 9.9529558106e-01 9.9061143058e-01 - 43 -1.2198494554e+02 7.9422097377e+00 8.5195984159e+03 8.5220000000e+03 4.3750000000e-01 -1.2200110363e+02 9.9507167303e-01 9.9014315888e-01 - 44 -1.2199385902e+02 8.1790191148e+00 8.5243440355e+03 8.5270000000e+03 4.1406250000e-01 -1.2202502507e+02 9.9514396368e-01 9.9003166413e-01 - 45 -1.2197061273e+02 7.8710507892e+00 8.5144647730e+03 8.5190000000e+03 3.3593750000e-01 -1.2203299991e+02 9.9511319177e-01 9.8990491842e-01 - 46 -1.2199889660e+02 7.9423338626e+00 8.5089182359e+03 8.5110000000e+03 3.9843750000e-01 -1.2200881410e+02 9.9511964395e-01 9.9177534955e-01 - 47 -1.2201089512e+02 8.0598274218e+00 8.5240100649e+03 8.5270000000e+03 4.2968750000e-01 -1.2203897613e+02 9.9517120756e-01 9.8909346781e-01 - 48 -1.2202354550e+02 7.7571754788e+00 8.5155424694e+03 8.5180000000e+03 4.4531250000e-01 -1.2204991862e+02 9.9511130348e-01 9.8861235032e-01 - 49 -1.2200153745e+02 8.2603334975e+00 8.4989584399e+03 8.5030000000e+03 3.5937500000e-01 -1.2206080648e+02 9.9510177024e-01 9.8953310596e-01 - 50 -1.2198771520e+02 8.0750316628e+00 8.4794131047e+03 8.4830000000e+03 4.7656250000e-01 -1.2203644354e+02 9.9501308289e-01 9.9115878816e-01 - 51 -1.2201957124e+02 8.1262377116e+00 8.4991367219e+03 8.5010000000e+03 4.1406250000e-01 -1.2202474093e+02 9.9504806641e-01 9.8882484414e-01 - 52 -1.2202543755e+02 8.3821483451e+00 8.4893160025e+03 8.4920000000e+03 3.2031250000e-01 -1.2205553771e+02 9.9499935463e-01 9.8857748469e-01 - 53 -1.2206027466e+02 7.8874810267e+00 8.4646345109e+03 8.4660000000e+03 4.0625000000e-01 -1.2205833763e+02 9.9508513233e-01 9.9090479565e-01 - 54 -1.2207030860e+02 8.0493320382e+00 8.4804095324e+03 8.4830000000e+03 4.4531250000e-01 -1.2209518075e+02 9.9511469917e-01 9.8962631145e-01 - 55 -1.2204824935e+02 7.8773899376e+00 8.4783482801e+03 8.4820000000e+03 4.4531250000e-01 -1.2210509680e+02 9.9509014272e-01 9.8879981137e-01 - 56 -1.2206805369e+02 7.8982003602e+00 8.4712414830e+03 8.4730000000e+03 4.7656250000e-01 -1.2208197592e+02 9.9522291311e-01 9.8831582674e-01 - 57 -1.2207611619e+02 8.0320742769e+00 8.4460368384e+03 8.4480000000e+03 3.9843750000e-01 -1.2209882535e+02 9.9516659442e-01 9.9064867424e-01 - 58 -1.2202212209e+02 8.2988743659e+00 8.4408533160e+03 8.4460000000e+03 3.9843750000e-01 -1.2210665108e+02 9.9524183743e-01 9.9147525456e-01 - 59 -1.2205849854e+02 7.9420574326e+00 8.4666501299e+03 8.4680000000e+03 4.0625000000e-01 -1.2205525837e+02 9.9508151594e-01 9.9126121871e-01 - 60 -1.2209085524e+02 7.9463167342e+00 8.4774692358e+03 8.4790000000e+03 3.4375000000e-01 -1.2209293299e+02 9.9517536276e-01 9.9068286355e-01 - 61 -1.2205347748e+02 7.9945225720e+00 8.4715658802e+03 8.4760000000e+03 4.2187500000e-01 -1.2212493581e+02 9.9525197137e-01 9.8973572440e-01 - 62 -1.2205067962e+02 7.8651804065e+00 8.4609575038e+03 8.4640000000e+03 4.1406250000e-01 -1.2208614129e+02 9.9514044655e-01 9.9019376181e-01 - 63 -1.2207648585e+02 7.9110082040e+00 8.4512807144e+03 8.4530000000e+03 3.4375000000e-01 -1.2208204296e+02 9.9518771751e-01 9.9006269963e-01 - 64 -1.2210933747e+02 7.7052714188e+00 8.4487759150e+03 8.4500000000e+03 4.6093750000e-01 -1.2210749422e+02 9.9527962044e-01 9.9017751479e-01 - 65 -1.2206880226e+02 7.8508599708e+00 8.4517990045e+03 8.4560000000e+03 4.5312500000e-01 -1.2214105566e+02 9.9513818037e-01 9.8912015137e-01 - 66 -1.2204079885e+02 7.8252487879e+00 8.4481249925e+03 8.4520000000e+03 4.5312500000e-01 -1.2210004729e+02 9.9518746911e-01 9.8958826313e-01 - 67 -1.2207883437e+02 7.7485959546e+00 8.4631296576e+03 8.4640000000e+03 4.6875000000e-01 -1.2207346265e+02 9.9511891817e-01 9.9019376181e-01 - 68 -1.2207041514e+02 7.7752276627e+00 8.4589341454e+03 8.4620000000e+03 3.9843750000e-01 -1.2211126185e+02 9.9516497307e-01 9.8936421650e-01 - 69 -1.2205216869e+02 8.2862622750e+00 8.4530554592e+03 8.4560000000e+03 4.3750000000e-01 -1.2210213332e+02 9.9502958868e-01 9.9030274361e-01 - 70 -1.2207035995e+02 7.8899669553e+00 8.4512340925e+03 8.4530000000e+03 3.7500000000e-01 -1.2208353203e+02 9.9511383375e-01 9.9089080800e-01 - 71 -1.2202910293e+02 7.8368850216e+00 8.4573873789e+03 8.4620000000e+03 3.7500000000e-01 -1.2210278743e+02 9.9511284749e-01 9.8995509336e-01 - 72 -1.2203604225e+02 7.8155551654e+00 8.4424146518e+03 8.4450000000e+03 4.3750000000e-01 -1.2205951941e+02 9.9509711894e-01 9.8827708703e-01 - 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1802 -1.2204767989e+02 7.8963985382e+00 8.1559658944e+03 8.1580000000e+03 4.5312500000e-01 -1.2207704791e+02 9.9510039429e-01 9.9019367492e-01 - 1803 -1.2201551486e+02 8.3275827097e+00 8.1542634793e+03 8.1580000000e+03 4.1406250000e-01 -1.2207702688e+02 9.9510697461e-01 9.9056141211e-01 - 1804 -1.2203054176e+02 7.9712229681e+00 8.1476460389e+03 8.1520000000e+03 3.9062500000e-01 -1.2207627147e+02 9.9510860084e-01 9.8957311089e-01 - 1805 -1.2207674204e+02 7.9050555883e+00 8.1474447385e+03 8.1490000000e+03 3.7500000000e-01 -1.2207586489e+02 9.9501604443e-01 9.8932384342e-01 - 1806 -1.2206261645e+02 8.0875409028e+00 8.1507713706e+03 8.1510000000e+03 4.1406250000e-01 -1.2207608064e+02 9.9506942645e-01 9.9055330634e-01 - 1807 -1.2205549633e+02 7.7517863786e+00 8.1564798614e+03 8.1580000000e+03 3.6718750000e-01 -1.2207693651e+02 9.9511995738e-01 9.9080657024e-01 - 1808 -1.2207190517e+02 7.8164658163e+00 8.1728085274e+03 8.1740000000e+03 3.5937500000e-01 -1.2207888503e+02 9.9513299164e-01 9.9070222657e-01 - 1809 -1.2206533383e+02 7.8617243145e+00 8.1741754632e+03 8.1750000000e+03 4.2968750000e-01 -1.2207899239e+02 9.9509972925e-01 9.9131498471e-01 - 1810 -1.2207782469e+02 8.1187827421e+00 8.1883643019e+03 8.1890000000e+03 3.5937500000e-01 -1.2208069811e+02 9.9525184111e-01 9.9023079741e-01 - 1811 -1.2204494876e+02 7.7060141886e+00 8.1906299857e+03 8.1920000000e+03 3.5937500000e-01 -1.2208105519e+02 9.9512804130e-01 9.9133300781e-01 - 1812 -1.2204514861e+02 7.7419775078e+00 8.1987350879e+03 8.2020000000e+03 3.8281250000e-01 -1.2208227326e+02 9.9512771293e-01 9.8951475250e-01 - 1813 -1.2206608849e+02 7.9396998336e+00 8.1893319262e+03 8.1910000000e+03 3.9062500000e-01 -1.2208091015e+02 9.9517563998e-01 9.9182029056e-01 - 1814 -1.2204588255e+02 7.9229160328e+00 8.1988083259e+03 8.2010000000e+03 3.5937500000e-01 -1.2208210932e+02 9.9515455225e-01 9.8853798317e-01 - 1815 -1.2206909648e+02 8.0541743365e+00 8.1842873477e+03 8.1860000000e+03 4.0625000000e-01 -1.2208026990e+02 9.9513622540e-01 9.9193745419e-01 - 1816 -1.2203326660e+02 7.7459529732e+00 8.1952969325e+03 8.1980000000e+03 4.2968750000e-01 -1.2208171428e+02 9.9509593350e-01 9.9085142718e-01 - 1817 -1.2203645054e+02 8.0030164968e+00 8.1920594725e+03 8.1960000000e+03 3.8281250000e-01 -1.2208146336e+02 9.9520925939e-01 9.8828696925e-01 - 1818 -1.2205758722e+02 7.8984535876e+00 8.1776296953e+03 8.1800000000e+03 4.8437500000e-01 -1.2207948151e+02 9.9515942593e-01 9.9022004890e-01 - 1819 -1.2208161461e+02 7.8560419288e+00 8.1680682418e+03 8.1690000000e+03 3.5156250000e-01 -1.2207810998e+02 9.9511733511e-01 9.8947239564e-01 - 1820 -1.2203266842e+02 8.0386474288e+00 8.1664141465e+03 8.1680000000e+03 4.2968750000e-01 -1.2207797399e+02 9.9511918964e-01 9.9045053869e-01 - 1821 -1.2206184790e+02 8.2227272477e+00 8.1774215388e+03 8.1800000000e+03 4.2968750000e-01 -1.2207944247e+02 9.9511470801e-01 9.8973105134e-01 - 1822 -1.2204790147e+02 8.1544825720e+00 8.1800157014e+03 8.1820000000e+03 3.9062500000e-01 -1.2207965893e+02 9.9510519846e-01 9.8985578098e-01 - 1823 -1.2202979253e+02 8.1248656019e+00 8.1709798469e+03 8.1740000000e+03 4.1406250000e-01 -1.2207866965e+02 9.9501414620e-01 9.9070222657e-01 - 1824 -1.2200854370e+02 7.6696497801e+00 8.1829928210e+03 8.1880000000e+03 3.9843750000e-01 -1.2208036181e+02 9.9515796845e-01 9.9047386419e-01 - 1825 -1.2201935344e+02 8.4669049615e+00 8.1732696752e+03 8.1790000000e+03 3.8281250000e-01 -1.2207923243e+02 9.9518564215e-01 9.9058564617e-01 - 1826 -1.2209586864e+02 8.0391893892e+00 8.1775200185e+03 8.1790000000e+03 3.5156250000e-01 -1.2207919056e+02 9.9519159427e-01 9.9070791050e-01 - 1827 -1.2204349065e+02 8.0403948429e+00 8.1921399176e+03 8.1930000000e+03 4.4531250000e-01 -1.2208086523e+02 9.9506223908e-01 9.9133406567e-01 - 1828 -1.2204591276e+02 7.9895221432e+00 8.2066367135e+03 8.2100000000e+03 3.4375000000e-01 -1.2208294677e+02 9.9511529098e-01 9.9062119367e-01 - 1829 -1.2207848638e+02 7.8572722006e+00 8.2192543357e+03 8.2210000000e+03 4.0625000000e-01 -1.2208426416e+02 9.9507049280e-01 9.9039046345e-01 - 1830 -1.2207560690e+02 7.9126243986e+00 8.2203225648e+03 8.2210000000e+03 3.4375000000e-01 -1.2208424403e+02 9.9517551238e-01 9.9039046345e-01 - 1831 -1.2201515643e+02 8.0092683698e+00 8.2377406724e+03 8.2410000000e+03 3.7500000000e-01 -1.2208667258e+02 9.9503663799e-01 9.9114185172e-01 - 1832 -1.2201943753e+02 8.0794079659e+00 8.2542551857e+03 8.2600000000e+03 4.9218750000e-01 -1.2208897253e+02 9.9519738380e-01 9.8861985472e-01 - 1833 -1.2206715686e+02 7.9435054619e+00 8.2424949614e+03 8.2460000000e+03 3.9843750000e-01 -1.2208723835e+02 9.9512166087e-01 9.8702401164e-01 - 1834 -1.2211274530e+02 8.1594590272e+00 8.2149151507e+03 8.2140000000e+03 4.7656250000e-01 -1.2208331482e+02 9.9504576422e-01 9.8965181398e-01 - 1835 -1.2205939493e+02 7.8412082852e+00 8.2164030549e+03 8.2160000000e+03 4.4531250000e-01 -1.2208355051e+02 9.9511808106e-01 9.9062804284e-01 - 1836 -1.2208110960e+02 7.9601597688e+00 8.2198949043e+03 8.2210000000e+03 3.8281250000e-01 -1.2208417740e+02 9.9504888521e-01 9.8990390463e-01 - 1837 -1.2207657179e+02 7.8606843372e+00 8.2197084466e+03 8.2200000000e+03 4.2968750000e-01 -1.2208404352e+02 9.9521689652e-01 9.9051094891e-01 - 1838 -1.2209731049e+02 7.7567291135e+00 8.2301311104e+03 8.2300000000e+03 4.2187500000e-01 -1.2208525960e+02 9.9520528483e-01 9.9040097205e-01 - 1839 -1.2212565847e+02 7.6387999006e+00 8.2440631430e+03 8.2420000000e+03 4.2187500000e-01 -1.2208671428e+02 9.9513836150e-01 9.9259888377e-01 - 1840 -1.2211289139e+02 7.7821790284e+00 8.2652348848e+03 8.2630000000e+03 4.2187500000e-01 -1.2208926855e+02 9.9502319035e-01 9.9104441486e-01 - 1841 -1.2209624534e+02 7.6970852407e+00 8.2592563987e+03 8.2580000000e+03 3.5937500000e-01 -1.2208868912e+02 9.9512294025e-01 9.9140227658e-01 - 1842 -1.2207302853e+02 7.9628141733e+00 8.2735745995e+03 8.2740000000e+03 3.9062500000e-01 -1.2209064326e+02 9.9514072755e-01 9.8924341310e-01 - 1843 -1.2212045970e+02 8.0356385315e+00 8.2739515221e+03 8.2730000000e+03 4.2187500000e-01 -1.2209053132e+02 9.9526854112e-01 9.9129699021e-01 - 1844 -1.2208229421e+02 7.9784171565e+00 8.2797268379e+03 8.2790000000e+03 3.7500000000e-01 -1.2209125192e+02 9.9513856371e-01 9.9106172243e-01 - 1845 -1.2209852453e+02 8.0086612797e+00 8.2744761199e+03 8.2750000000e+03 3.2031250000e-01 -1.2209079144e+02 9.9519847255e-01 9.8960725076e-01 - 1846 -1.2207400980e+02 7.9682692373e+00 8.2649495426e+03 8.2650000000e+03 3.5937500000e-01 -1.2208958316e+02 9.9510841154e-01 9.9104658197e-01 - 1847 -1.2207106420e+02 8.0953790985e+00 8.2671491854e+03 8.2690000000e+03 3.2031250000e-01 -1.2209007721e+02 9.9518442149e-01 9.8984157697e-01 - 1848 -1.2207113974e+02 7.6130150214e+00 8.2667425285e+03 8.2680000000e+03 3.7500000000e-01 -1.2208995243e+02 9.9523071438e-01 9.9117077891e-01 - 1849 -1.2208679364e+02 7.8409892385e+00 8.2758971573e+03 8.2770000000e+03 3.9062500000e-01 -1.2209103485e+02 9.9512850186e-01 9.8791832790e-01 - 1850 -1.2209264859e+02 9.5449054906e+00 8.2509668732e+03 8.2510000000e+03 4.4531250000e-01 -1.2208788320e+02 9.9526917465e-01 9.9006181069e-01 - 1851 -1.2208751466e+02 7.7784953081e+00 8.2521949786e+03 8.2520000000e+03 4.0625000000e-01 -1.2208800787e+02 9.9516639014e-01 9.9103247698e-01 - 1852 -1.2211157477e+02 8.1363373298e+00 8.2617239710e+03 8.2610000000e+03 3.7500000000e-01 -1.2208910473e+02 9.9502604362e-01 9.9152644958e-01 - 1853 -1.2210879174e+02 7.9834265712e+00 8.2875655850e+03 8.2860000000e+03 3.7500000000e-01 -1.2209213031e+02 9.9510626780e-01 9.9287955588e-01 - 1854 -1.2207765946e+02 8.1192105445e+00 8.3105805966e+03 8.3110000000e+03 3.9843750000e-01 -1.2209516049e+02 9.9517591362e-01 9.8977259054e-01 - 1855 -1.2209026018e+02 8.0628980370e+00 8.3000837145e+03 8.3010000000e+03 4.5312500000e-01 -1.2209397253e+02 9.9522766639e-01 9.8903746537e-01 - 1856 -1.2211981835e+02 7.7321521086e+00 8.2801246889e+03 8.2790000000e+03 3.9062500000e-01 -1.2209131696e+02 9.9511240547e-01 9.9057857229e-01 - 1857 -1.2210957544e+02 7.9708269600e+00 8.2767817668e+03 8.2750000000e+03 4.0625000000e-01 -1.2209083911e+02 9.9517628345e-01 9.9262839879e-01 - 1858 -1.2207882319e+02 7.8855415994e+00 8.2938139016e+03 8.2940000000e+03 3.8281250000e-01 -1.2209315477e+02 9.9509416159e-01 9.8890764408e-01 - 1859 -1.2211672442e+02 7.7370345396e+00 8.2794908913e+03 8.2790000000e+03 4.5312500000e-01 -1.2209136096e+02 9.9500873319e-01 9.8888754681e-01 - 1860 -1.2211248415e+02 8.3453925801e+00 8.2681897141e+03 8.2660000000e+03 4.5312500000e-01 -1.2208978837e+02 9.9513652261e-01 9.9104766513e-01 - 1861 -1.2211244690e+02 7.9291412311e+00 8.2816157404e+03 8.2800000000e+03 3.9062500000e-01 -1.2209150102e+02 9.9520085874e-01 9.9082125604e-01 - 1862 -1.2210712184e+02 8.1664740470e+00 8.3016609712e+03 8.3000000000e+03 4.2187500000e-01 -1.2209393154e+02 9.9519588097e-01 9.9132530120e-01 - 1863 -1.2209292598e+02 7.7857909714e+00 8.3053169304e+03 8.3050000000e+03 3.9843750000e-01 -1.2209455170e+02 9.9508100957e-01 9.9024683925e-01 - 1864 -1.2211120872e+02 7.7690181065e+00 8.3157358494e+03 8.3150000000e+03 4.0625000000e-01 -1.2209576997e+02 9.9518222613e-01 9.9110042093e-01 - 1865 -1.2207470506e+02 7.8212624957e+00 8.3167046780e+03 8.3170000000e+03 3.8281250000e-01 -1.2209601730e+02 9.9515332471e-01 9.8965973308e-01 - 1866 -1.2209695306e+02 7.7487517623e+00 8.3020843049e+03 8.3030000000e+03 4.1406250000e-01 -1.2209434976e+02 9.9491345441e-01 9.9024448994e-01 - 1867 -1.2210665572e+02 9.6400924893e+00 8.2931563034e+03 8.2930000000e+03 4.3750000000e-01 -1.2209314115e+02 9.9509686724e-01 9.8999155915e-01 - 1868 -1.2204581171e+02 7.5713655981e+00 8.2803749686e+03 8.2820000000e+03 4.2187500000e-01 -1.2209182293e+02 9.9517881920e-01 9.8925380343e-01 - 1869 -1.2207534098e+02 8.0684801105e+00 8.2617024571e+03 8.2640000000e+03 3.8281250000e-01 -1.2208966174e+02 9.9508315815e-01 9.9068247822e-01 - 1870 -1.2208445969e+02 8.1733139252e+00 8.2652071510e+03 8.2660000000e+03 3.5156250000e-01 -1.2208988390e+02 9.9512803779e-01 9.9032180015e-01 - 1871 -1.2210436436e+02 7.9116569284e+00 8.2644178473e+03 8.2640000000e+03 4.1406250000e-01 -1.2208963878e+02 9.9506308892e-01 9.8862536302e-01 - 1872 -1.2213095767e+02 7.9556860524e+00 8.2655571040e+03 8.2630000000e+03 4.5312500000e-01 -1.2208951978e+02 9.9508562152e-01 9.8850296502e-01 - 1873 -1.2217419043e+02 8.0653491553e+00 8.2597957391e+03 8.2540000000e+03 4.4531250000e-01 -1.2208844323e+02 9.9510810037e-01 9.9091349649e-01 - 1874 -1.2214521549e+02 7.7367173109e+00 8.2667654489e+03 8.2610000000e+03 4.2187500000e-01 -1.2208931916e+02 9.9514716325e-01 9.9019489166e-01 - 1875 -1.2209291853e+02 7.9361243235e+00 8.2624713995e+03 8.2600000000e+03 3.5937500000e-01 -1.2208925064e+02 9.9515127645e-01 9.9019370460e-01 - 1876 -1.2210740970e+02 7.8254025060e+00 8.2650616699e+03 8.2640000000e+03 3.9062500000e-01 -1.2208977095e+02 9.9517800204e-01 9.9080348500e-01 - 1877 -1.2205526909e+02 7.8297654421e+00 8.2751446101e+03 8.2760000000e+03 4.0625000000e-01 -1.2209122868e+02 9.9502936759e-01 9.9045432576e-01 - 1878 -1.2205221152e+02 7.9030430311e+00 8.2728633296e+03 8.2760000000e+03 3.9062500000e-01 -1.2209124352e+02 9.9506005185e-01 9.9081681972e-01 - 1879 -1.2210184526e+02 7.8971598380e+00 8.2947713579e+03 8.2960000000e+03 3.8281250000e-01 -1.2209364274e+02 9.9514968006e-01 9.9095949855e-01 - 1880 -1.2208545664e+02 8.0251491939e+00 8.3069805699e+03 8.3070000000e+03 4.1406250000e-01 -1.2209495161e+02 9.9499233716e-01 9.8820272060e-01 - 1881 -1.2206922123e+02 7.9447711117e+00 8.2877429568e+03 8.2890000000e+03 5.1562500000e-01 -1.2209279411e+02 9.9507741120e-01 9.9131378936e-01 - 1882 -1.2208207311e+02 7.5053120542e+00 8.3077407359e+03 8.3090000000e+03 4.7656250000e-01 -1.2209520653e+02 9.9511158146e-01 9.8952942592e-01 - 1883 -1.2208973811e+02 7.8965958469e+00 8.2882526113e+03 8.2890000000e+03 4.0625000000e-01 -1.2209278998e+02 9.9507024546e-01 9.9215828206e-01 - 1884 -1.2205904025e+02 7.7140040842e+00 8.2970796079e+03 8.2990000000e+03 3.6718750000e-01 -1.2209399626e+02 9.9503596661e-01 9.8867333414e-01 - 1885 -1.2205629022e+02 7.7422706419e+00 8.2812132893e+03 8.2840000000e+03 4.4531250000e-01 -1.2209219207e+02 9.9508662656e-01 9.9094640270e-01 - 1886 -1.2207775485e+02 8.0836186026e+00 8.2847342877e+03 8.2870000000e+03 3.7500000000e-01 -1.2209254184e+02 9.9512208096e-01 9.9010498371e-01 - 1887 -1.2205861562e+02 7.7257230577e+00 8.2921493015e+03 8.2940000000e+03 4.0625000000e-01 -1.2209337234e+02 9.9500639031e-01 9.9059561129e-01 - 1888 -1.2206923848e+02 7.8772551882e+00 8.2954134855e+03 8.2980000000e+03 3.8281250000e-01 -1.2209385269e+02 9.9518656557e-01 9.8939503495e-01 - 1889 -1.2210770899e+02 7.8428286644e+00 8.2847416457e+03 8.2850000000e+03 4.0625000000e-01 -1.2209227231e+02 9.9516111587e-01 9.8744719372e-01 - 1890 -1.2208661235e+02 7.9272676689e+00 8.2571804674e+03 8.2560000000e+03 4.1406250000e-01 -1.2208875930e+02 9.9502666505e-01 9.8982558140e-01 - 1891 -1.2212097008e+02 7.9382083588e+00 8.2603222482e+03 8.2590000000e+03 4.9218750000e-01 -1.2208913753e+02 9.9511918992e-01 9.8910279695e-01 - 1892 -1.2205881991e+02 7.9043742885e+00 8.2421982851e+03 8.2420000000e+03 3.6718750000e-01 -1.2208708019e+02 9.9509381776e-01 9.9053627760e-01 - 1893 -1.2204693086e+02 8.0446459536e+00 8.2541784675e+03 8.2570000000e+03 4.5312500000e-01 -1.2208892078e+02 9.9505730017e-01 9.8982681361e-01 - 1894 -1.2205071354e+02 7.8227704331e+00 8.2549066137e+03 8.2580000000e+03 4.2187500000e-01 -1.2208902950e+02 9.9524943855e-01 9.8934366675e-01 - 1895 -1.2207061779e+02 8.0042492653e+00 8.2467328682e+03 8.2490000000e+03 4.0625000000e-01 -1.2208792008e+02 9.9518231625e-01 9.8848345254e-01 - 1896 -1.2207772276e+02 7.8653007013e+00 8.2250959515e+03 8.2260000000e+03 4.3750000000e-01 -1.2208511111e+02 9.9505263977e-01 9.8978847557e-01 - 1897 -1.2207035113e+02 8.0171082528e+00 8.2242212482e+03 8.2250000000e+03 3.7500000000e-01 -1.2208498378e+02 9.9513156124e-01 9.9063829787e-01 - 1898 -1.2204320066e+02 7.8823111648e+00 8.2437033356e+03 8.2460000000e+03 5.0000000000e-01 -1.2208753191e+02 9.9530011584e-01 9.8969197187e-01 - 1899 -1.2204764213e+02 7.8633656839e+00 8.2274577258e+03 8.2310000000e+03 4.6093750000e-01 -1.2208570529e+02 9.9501537067e-01 9.8918721905e-01 - 1900 -1.2203715893e+02 7.7512512805e+00 8.2136735423e+03 8.2170000000e+03 4.0625000000e-01 -1.2208398198e+02 9.9508689952e-01 9.9123767798e-01 - 1901 -1.2201233267e+02 7.9476414660e+00 8.2139652747e+03 8.2190000000e+03 3.5937500000e-01 -1.2208420686e+02 9.9513501718e-01 9.9148314880e-01 - 1902 -1.2203880894e+02 8.5598742113e+00 8.2269734310e+03 8.2320000000e+03 3.9843750000e-01 -1.2208576303e+02 9.9509234322e-01 9.9040330418e-01 - 1903 -1.2204206500e+02 7.9108832779e+00 8.2214974726e+03 8.2250000000e+03 4.1406250000e-01 -1.2208487431e+02 9.9509566588e-01 9.9088145897e-01 - 1904 -1.2201133604e+02 7.6680906027e+00 8.2390590280e+03 8.2440000000e+03 3.6718750000e-01 -1.2208715837e+02 9.9518654375e-01 9.8847646773e-01 - 1905 -1.2204998334e+02 7.8039287786e+00 8.2206852090e+03 8.2250000000e+03 4.2187500000e-01 -1.2208482952e+02 9.9501279056e-01 9.8930091185e-01 - 1906 -1.2207965715e+02 7.9669974185e+00 8.2093862567e+03 8.2110000000e+03 4.2187500000e-01 -1.2208308748e+02 9.9503548645e-01 9.8867373036e-01 - 1907 -1.2204677156e+02 8.0021155399e+00 8.1845601988e+03 8.1860000000e+03 4.1406250000e-01 -1.2208002110e+02 9.9514711517e-01 9.8876129978e-01 - 1908 -1.2208545736e+02 7.9546307793e+00 8.1722315368e+03 8.1730000000e+03 4.1406250000e-01 -1.2207843115e+02 9.9514377213e-01 9.8972225621e-01 - 1909 -1.2208822066e+02 8.1740742659e+00 8.1789443842e+03 8.1780000000e+03 4.2968750000e-01 -1.2207902395e+02 9.9516932341e-01 9.9131817070e-01 - 1910 -1.2206566276e+02 7.7595395109e+00 8.1954527136e+03 8.1960000000e+03 4.4531250000e-01 -1.2208122517e+02 9.9511882734e-01 9.9145924841e-01 - 1911 -1.2211206541e+02 7.8784148739e+00 8.1954645861e+03 8.1950000000e+03 3.6718750000e-01 -1.2208110728e+02 9.9514337910e-01 9.9011592434e-01 - 1912 -1.2207840271e+02 1.0166332155e+01 8.1934962620e+03 8.1930000000e+03 3.9062500000e-01 -1.2208085488e+02 9.9524782817e-01 9.8999145612e-01 - 1913 -1.2210707560e+02 7.8060409114e+00 8.1811449166e+03 8.1800000000e+03 3.2031250000e-01 -1.2207928418e+02 9.9509058996e-01 9.9156479218e-01 - 1914 -1.2210648875e+02 8.0169319171e+00 8.2112241968e+03 8.2090000000e+03 4.3750000000e-01 -1.2208282185e+02 9.9497318131e-01 9.9135095627e-01 - 1915 -1.2210283583e+02 7.9954770212e+00 8.2147930045e+03 8.2130000000e+03 3.5937500000e-01 -1.2208332351e+02 9.9510042297e-01 9.9074637769e-01 - 1916 -1.2206674865e+02 8.0317866523e+00 8.2160775775e+03 8.2160000000e+03 4.3750000000e-01 -1.2208370288e+02 9.9514983083e-01 9.8916747809e-01 - 1917 -1.2209559290e+02 7.9445134726e+00 8.1988449102e+03 8.1990000000e+03 4.1406250000e-01 -1.2208164374e+02 9.9515133282e-01 9.9024271253e-01 - 1918 -1.2209479197e+02 7.9233985257e+00 8.2040572290e+03 8.2030000000e+03 4.5312500000e-01 -1.2208212377e+02 9.9504059463e-01 9.8768743143e-01 - 1919 -1.2207776066e+02 8.0321596918e+00 8.1778816340e+03 8.1770000000e+03 4.4531250000e-01 -1.2207895730e+02 9.9507626222e-01 9.8887122417e-01 - 1920 -1.2207080134e+02 8.3096919893e+00 8.1517988360e+03 8.1520000000e+03 4.2968750000e-01 -1.2207590296e+02 9.9510186024e-01 9.8957311089e-01 - 1921 -1.2212509367e+02 7.8844428278e+00 8.1471981927e+03 8.1450000000e+03 3.9843750000e-01 -1.2207504223e+02 9.9511508659e-01 9.8833640270e-01 - 1922 -1.2211718399e+02 8.1092024540e+00 8.1369195090e+03 8.1330000000e+03 4.2968750000e-01 -1.2207356237e+02 9.9508408420e-01 9.9004057543e-01 - 1923 -1.2211132966e+02 7.9633400995e+00 8.1394486517e+03 8.1360000000e+03 4.2187500000e-01 -1.2207395547e+02 9.9502380662e-01 9.9102753196e-01 - 1924 -1.2208314067e+02 8.2058281577e+00 8.1588160500e+03 8.1570000000e+03 4.2187500000e-01 -1.2207655320e+02 9.9513693344e-01 9.8921172000e-01 - 1925 -1.2204977773e+02 7.7955425548e+00 8.1434371596e+03 8.1440000000e+03 5.0781250000e-01 -1.2207497492e+02 9.9505187158e-01 9.9152750491e-01 - 1926 -1.2210422856e+02 1.2243256258e+01 8.1528683953e+03 8.1540000000e+03 3.3593750000e-01 -1.2207620332e+02 9.9516652021e-01 9.9067942114e-01 - 1927 -1.2207314567e+02 8.1695194982e+00 8.1388865108e+03 8.1390000000e+03 3.8281250000e-01 -1.2207434503e+02 9.9511089534e-01 9.9053937830e-01 - 1928 -1.2211327412e+02 8.2403130921e+00 8.1455675966e+03 8.1440000000e+03 3.6718750000e-01 -1.2207497196e+02 9.9496584169e-01 9.8993123772e-01 - 1929 -1.2205291567e+02 7.8974263087e+00 8.1396250349e+03 8.1390000000e+03 4.1406250000e-01 -1.2207435361e+02 9.9524493297e-01 9.9152230004e-01 - 1930 -1.2206263926e+02 7.9094066652e+00 8.1614621098e+03 8.1630000000e+03 4.0625000000e-01 -1.2207731576e+02 9.9503343856e-01 9.9019968149e-01 - 1931 -1.2202449990e+02 7.7952581809e+00 8.1502584726e+03 8.1530000000e+03 3.8281250000e-01 -1.2207607470e+02 9.9505953568e-01 9.8871581013e-01 - 1932 -1.2205209699e+02 7.9999932246e+00 8.1443470341e+03 8.1470000000e+03 4.2187500000e-01 -1.2207532857e+02 9.9523267658e-01 9.9128513563e-01 - 1933 -1.2209276347e+02 7.9904533882e+00 8.1736805962e+03 8.1740000000e+03 3.9062500000e-01 -1.2207860646e+02 9.9517959801e-01 9.9204795694e-01 - 1934 -1.2208460719e+02 8.1292105535e+00 8.1762131692e+03 8.1760000000e+03 3.3593750000e-01 -1.2207883545e+02 9.9504409504e-01 9.8984833659e-01 - 1935 -1.2208455416e+02 8.0774069721e+00 8.1685136546e+03 8.1680000000e+03 3.6718750000e-01 -1.2207786302e+02 9.9507835916e-01 9.8849167483e-01 - 1936 -1.2208512564e+02 7.7447835023e+00 8.1616459413e+03 8.1610000000e+03 4.1406250000e-01 -1.2207700773e+02 9.9507232337e-01 9.8823673569e-01 - 1937 -1.2209227645e+02 7.8684756418e+00 8.1605328928e+03 8.1590000000e+03 4.2187500000e-01 -1.2207676468e+02 9.9488345805e-01 9.9080769702e-01 - 1938 -1.2205565685e+02 8.0650297719e+00 8.1587667662e+03 8.1590000000e+03 3.4375000000e-01 -1.2207676703e+02 9.9503292175e-01 9.9142051722e-01 - 1939 -1.2202741535e+02 8.0058287883e+00 8.1687895863e+03 8.1720000000e+03 4.1406250000e-01 -1.2207836533e+02 9.9505385694e-01 9.9106705825e-01 - 1940 -1.2204669657e+02 7.8016721598e+00 8.1784585481e+03 8.1820000000e+03 3.5156250000e-01 -1.2207957460e+02 9.9525686913e-01 9.8936690296e-01 - 1941 -1.2206557661e+02 8.0755773377e+00 8.1614430568e+03 8.1630000000e+03 3.7500000000e-01 -1.2207722074e+02 9.9507651272e-01 9.9215974519e-01 - 1942 -1.2203582449e+02 7.7274070055e+00 8.1774532077e+03 8.1800000000e+03 3.7500000000e-01 -1.2207928264e+02 9.9506692523e-01 9.8850855746e-01 - 1943 -1.2209118297e+02 7.9524072842e+00 8.1668554442e+03 8.1680000000e+03 4.7656250000e-01 -1.2207780634e+02 9.9504307835e-01 9.8922624878e-01 - 1944 -1.2203046889e+02 7.9582594503e+00 8.1609089213e+03 8.1620000000e+03 4.0625000000e-01 -1.2207704714e+02 9.9515419177e-01 9.9081107572e-01 - 1945 -1.2207144373e+02 7.9833043567e+00 8.1537895178e+03 8.1560000000e+03 3.2812500000e-01 -1.2207631743e+02 9.9516986923e-01 9.9043648847e-01 - 1946 -1.2203252965e+02 7.7841750464e+00 8.1497083669e+03 8.1520000000e+03 3.8281250000e-01 -1.2207579965e+02 9.9507244560e-01 9.8981844946e-01 - 1947 -1.2206968890e+02 7.9609141189e+00 8.1369924863e+03 8.1390000000e+03 3.6718750000e-01 -1.2207419867e+02 9.9496844454e-01 9.8980218700e-01 - 1948 -1.2206972785e+02 7.9169580358e+00 8.1354150445e+03 8.1360000000e+03 4.0625000000e-01 -1.2207380394e+02 9.9506999962e-01 9.8869223206e-01 - 1949 -1.2204958725e+02 7.7004803486e+00 8.1253823033e+03 8.1260000000e+03 4.6093750000e-01 -1.2207256815e+02 9.9514615349e-01 9.8904750185e-01 - 1950 -1.2206341837e+02 7.9779996818e+00 8.1079604183e+03 8.1090000000e+03 4.2187500000e-01 -1.2207046800e+02 9.9510563033e-01 9.8964113947e-01 - 1951 -1.2207114581e+02 7.8726779937e+00 8.1057703255e+03 8.1060000000e+03 3.9062500000e-01 -1.2207008119e+02 9.9514498389e-01 9.8914384407e-01 - 1952 -1.2203332328e+02 7.4909447161e+00 8.0945589499e+03 8.0960000000e+03 4.2187500000e-01 -1.2206883748e+02 9.9510614180e-01 9.9271245059e-01 - 1953 -1.2204354637e+02 8.0979165775e+00 8.1221540751e+03 8.1250000000e+03 4.6875000000e-01 -1.2207240798e+02 9.9505993917e-01 9.9040000000e-01 - 1954 -1.2203654186e+02 7.8623081238e+00 8.1200746983e+03 8.1230000000e+03 4.0625000000e-01 -1.2207213628e+02 9.9515866685e-01 9.8941277853e-01 - 1955 -1.2205340917e+02 7.9001511302e+00 8.1099565427e+03 8.1120000000e+03 3.5156250000e-01 -1.2207076121e+02 9.9510025720e-01 9.9112426036e-01 - 1956 -1.2198660058e+02 8.0037232419e+00 8.1097159765e+03 8.1140000000e+03 3.9843750000e-01 -1.2207098400e+02 9.9523957001e-01 9.9075671679e-01 - 1957 -1.2201779775e+02 8.1232886942e+00 8.1221504686e+03 8.1280000000e+03 4.0625000000e-01 -1.2207269331e+02 9.9512355156e-01 9.8917322835e-01 - 1958 -1.2202777105e+02 7.7024619111e+00 8.1071338219e+03 8.1110000000e+03 4.1406250000e-01 -1.2207054903e+02 9.9513944766e-01 9.9001356183e-01 - 1959 -1.2207040095e+02 7.6710260264e+00 8.1073432664e+03 8.1090000000e+03 3.9062500000e-01 -1.2207026870e+02 9.9513770955e-01 9.9038105808e-01 - 1960 -1.2205998392e+02 7.8144842361e+00 8.1086463503e+03 8.1090000000e+03 3.1250000000e-01 -1.2207024038e+02 9.9497791555e-01 9.9013441855e-01 - 1961 -1.2207448137e+02 8.0059179326e+00 8.1216551405e+03 8.1220000000e+03 4.3750000000e-01 -1.2207183686e+02 9.9503908629e-01 9.8953459739e-01 - 1962 -1.2203912720e+02 7.6126021495e+00 8.0958393688e+03 8.0970000000e+03 4.2187500000e-01 -1.2206874308e+02 9.9522996618e-01 9.9221934050e-01 - 1963 -1.2204490875e+02 9.3292021296e+00 8.1111742777e+03 8.1140000000e+03 3.9843750000e-01 -1.2207083724e+02 9.9518152295e-01 9.9087996056e-01 - 1964 -1.2207030579e+02 7.8843438268e+00 8.1083899610e+03 8.1100000000e+03 3.5156250000e-01 -1.2207032200e+02 9.9510918844e-01 9.8914919852e-01 - 1965 -1.2206575021e+02 7.9636304241e+00 8.0919165390e+03 8.0920000000e+03 4.4531250000e-01 -1.2206808103e+02 9.9522842345e-01 9.8863074642e-01 - 1966 -1.2202096683e+02 7.8669099654e+00 8.0744996742e+03 8.0760000000e+03 4.2968750000e-01 -1.2206609643e+02 9.9497384321e-01 9.9071322437e-01 - 1967 -1.2203928546e+02 7.8948099433e+00 8.0877393834e+03 8.0910000000e+03 4.0625000000e-01 -1.2206794423e+02 9.9519635753e-01 9.9048325300e-01 - 1968 -1.2208493030e+02 8.3196144835e+00 8.0974553182e+03 8.0980000000e+03 4.3750000000e-01 -1.2206877723e+02 9.9509205931e-01 9.8925660657e-01 - 1969 -1.2207196802e+02 7.9133020007e+00 8.0959438310e+03 8.0950000000e+03 3.9843750000e-01 -1.2206838474e+02 9.9525037110e-01 9.9147621989e-01 - 1970 -1.2212108143e+02 7.8536331607e+00 8.1233682590e+03 8.1210000000e+03 4.2968750000e-01 -1.2207159393e+02 9.9507911628e-01 9.9125723433e-01 - 1971 -1.2209382940e+02 7.8396225517e+00 8.1557328407e+03 8.1530000000e+03 4.8437500000e-01 -1.2207552214e+02 9.9523632341e-01 9.9129154912e-01 - 1972 -1.2211864769e+02 7.5213189576e+00 8.1593815871e+03 8.1570000000e+03 3.7500000000e-01 -1.2207603442e+02 9.9503914676e-01 9.8994728454e-01 - 1973 -1.2212713641e+02 7.7409154060e+00 8.1589916759e+03 8.1550000000e+03 4.2968750000e-01 -1.2207579642e+02 9.9517580875e-01 9.8982219497e-01 - 1974 -1.2208961491e+02 7.7594513132e+00 8.1580664262e+03 8.1550000000e+03 3.5156250000e-01 -1.2207581687e+02 9.9519427330e-01 9.9043531576e-01 - 1975 -1.2208491713e+02 7.7693029450e+00 8.1637284029e+03 8.1630000000e+03 3.6718750000e-01 -1.2207682234e+02 9.9512552476e-01 9.9093470538e-01 - 1976 -1.2210241343e+02 7.7647842580e+00 8.1662362528e+03 8.1650000000e+03 4.1406250000e-01 -1.2207707225e+02 9.9510376886e-01 9.8983466013e-01 - 1977 -1.2205048158e+02 7.8071560771e+00 8.1670336818e+03 8.1670000000e+03 3.9062500000e-01 -1.2207731959e+02 9.9504815498e-01 9.9216358516e-01 - 1978 -1.2207761671e+02 7.9284309588e+00 8.1803779563e+03 8.1820000000e+03 3.8281250000e-01 -1.2207916630e+02 9.9521749838e-01 9.9071131753e-01 - 1979 -1.2206352821e+02 7.9213153406e+00 8.1921626796e+03 8.1930000000e+03 4.0625000000e-01 -1.2208049389e+02 9.9499478977e-01 9.8925912364e-01 - 1980 -1.2211556814e+02 8.0505017953e+00 8.1859936977e+03 8.1850000000e+03 4.2187500000e-01 -1.2207951551e+02 9.9509524567e-01 9.9108124618e-01 - 1981 -1.2206963641e+02 7.6808341349e+00 8.1887375595e+03 8.1880000000e+03 3.5937500000e-01 -1.2207987301e+02 9.9517054122e-01 9.9059599414e-01 - 1982 -1.2205988562e+02 7.6967627896e+00 8.2087528384e+03 8.2100000000e+03 4.4531250000e-01 -1.2208257497e+02 9.9518191769e-01 9.8879415347e-01 - 1983 -1.2208758257e+02 7.6793388967e+00 8.2027884697e+03 8.2030000000e+03 4.4531250000e-01 -1.2208171628e+02 9.9522836933e-01 9.9061319030e-01 - 1984 -1.2206956973e+02 7.7214797661e+00 8.2035694446e+03 8.2040000000e+03 3.7500000000e-01 -1.2208182731e+02 9.9499294291e-01 9.8854217455e-01 - 1985 -1.2203857266e+02 7.7856545331e+00 8.1850985691e+03 8.1870000000e+03 4.3750000000e-01 -1.2207975683e+02 9.9495962039e-01 9.8827409307e-01 - 1986 -1.2206456283e+02 7.8135811561e+00 8.1660370755e+03 8.1680000000e+03 4.3750000000e-01 -1.2207742765e+02 9.9508669492e-01 9.8947110676e-01 - 1987 -1.2207561049e+02 7.6448601085e+00 8.1602574782e+03 8.1610000000e+03 3.5156250000e-01 -1.2207654814e+02 9.9504197754e-01 9.9130008577e-01 - 1988 -1.2204359516e+02 7.7671917534e+00 8.1646166230e+03 8.1660000000e+03 4.0625000000e-01 -1.2207715226e+02 9.9514847234e-01 9.9044819985e-01 - 1989 -1.2205069173e+02 7.6453601539e+00 8.1725573617e+03 8.1750000000e+03 3.8281250000e-01 -1.2207825129e+02 9.9510990583e-01 9.9155963303e-01 - 1990 -1.2206632907e+02 7.9815696297e+00 8.1771412691e+03 8.1790000000e+03 3.9062500000e-01 -1.2207872103e+02 9.9517232391e-01 9.9107470351e-01 - 1991 -1.2206197818e+02 7.8292328015e+00 8.2017611353e+03 8.2030000000e+03 4.3750000000e-01 -1.2208163541e+02 9.9512810201e-01 9.9085700354e-01 - 1992 -1.2209611006e+02 8.1870655538e+00 8.2117667184e+03 8.2120000000e+03 4.1406250000e-01 -1.2208272459e+02 9.9496944473e-01 9.8964929372e-01 - 1993 -1.2209603113e+02 8.1328979232e+00 8.2050065489e+03 8.2040000000e+03 3.3593750000e-01 -1.2208174026e+02 9.9502816438e-01 9.8976109215e-01 - 1994 -1.2208539329e+02 7.5550161265e+00 8.1827067976e+03 8.1820000000e+03 3.8281250000e-01 -1.2207906340e+02 9.9515734570e-01 9.9010022000e-01 - 1995 -1.2208844523e+02 7.9185726936e+00 8.1633644098e+03 8.1630000000e+03 3.5937500000e-01 -1.2207674684e+02 9.9505943723e-01 9.9081220140e-01 - 1996 -1.2206446508e+02 7.8590182107e+00 8.1680122297e+03 8.1680000000e+03 4.0625000000e-01 -1.2207736186e+02 9.9504370589e-01 9.9302154750e-01 - 1997 -1.2206928261e+02 7.9052834515e+00 8.1865630970e+03 8.1880000000e+03 3.5156250000e-01 -1.2207981174e+02 9.9519547146e-01 9.8888617489e-01 - 1998 -1.2204852192e+02 7.8987510014e+00 8.1598333252e+03 8.1610000000e+03 4.5312500000e-01 -1.2207650044e+02 9.9513797580e-01 9.8909447372e-01 - 1999 -1.2209879161e+02 7.7335553597e+00 8.1550959389e+03 8.1550000000e+03 3.5937500000e-01 -1.2207575917e+02 9.9518297218e-01 9.9019006744e-01 - 2000 -1.2210867816e+02 8.7649778238e+00 8.1491256417e+03 8.1470000000e+03 4.0625000000e-01 -1.2207476098e+02 9.9516261359e-01 9.9226709218e-01 - 2001 -1.2207716337e+02 8.4166600692e+00 8.1685354387e+03 8.1670000000e+03 4.6093750000e-01 -1.2207722260e+02 9.9510815829e-01 9.8873515367e-01 - 2002 -1.2209813795e+02 7.7994878076e+00 8.1682536747e+03 8.1670000000e+03 4.6875000000e-01 -1.2207723754e+02 9.9509685267e-01 9.9142892127e-01 - 2003 -1.2210183870e+02 7.7492954215e+00 8.1817660464e+03 8.1800000000e+03 3.9062500000e-01 -1.2207882640e+02 9.9509422152e-01 9.9046454768e-01 - 2004 -1.2209532015e+02 7.9084853759e+00 8.1993837982e+03 8.1980000000e+03 4.4531250000e-01 -1.2208103384e+02 9.9516772030e-01 9.8853378873e-01 - 2005 -1.2207802248e+02 7.9438306023e+00 8.1908973137e+03 8.1900000000e+03 5.0000000000e-01 -1.2208006882e+02 9.9516695286e-01 9.8962148962e-01 - 2006 -1.2209327183e+02 7.7147198238e+00 8.1746731948e+03 8.1740000000e+03 3.9062500000e-01 -1.2207812118e+02 9.9518142321e-01 9.8801076584e-01 - 2007 -1.2209905460e+02 7.7823299098e+00 8.1618603679e+03 8.1600000000e+03 4.5312500000e-01 -1.2207640576e+02 9.9522584546e-01 9.9191176471e-01 - 2008 -1.2208713610e+02 7.5891661793e+00 8.1721774766e+03 8.1710000000e+03 3.9843750000e-01 -1.2207775968e+02 9.9500615898e-01 9.9008689267e-01 - 2009 -1.2207523856e+02 7.8416819117e+00 8.1680928966e+03 8.1680000000e+03 3.7500000000e-01 -1.2207740227e+02 9.9517728138e-01 9.9045053869e-01 - 2010 -1.2207347306e+02 7.8807320157e+00 8.1688124305e+03 8.1690000000e+03 4.2187500000e-01 -1.2207752825e+02 9.9501987421e-01 9.8996205166e-01 - 2011 -1.2210983771e+02 8.0159402702e+00 8.1752530228e+03 8.1740000000e+03 4.1406250000e-01 -1.2207813747e+02 9.9509774096e-01 9.9082456570e-01 - 2012 -1.2214082177e+02 7.7574416867e+00 8.1746776891e+03 8.1710000000e+03 4.2968750000e-01 -1.2207776679e+02 9.9517947797e-01 9.9216742137e-01 - 2013 -1.2211805434e+02 7.9448343510e+00 8.1786984755e+03 8.1750000000e+03 3.2031250000e-01 -1.2207827163e+02 9.9504094850e-01 9.9119266055e-01 - 2014 -1.2205406970e+02 7.7858424162e+00 8.1764108982e+03 8.1760000000e+03 3.2812500000e-01 -1.2207842554e+02 9.9511371261e-01 9.8984833659e-01 - 2015 -1.2210624723e+02 7.7824174298e+00 8.1661293262e+03 8.1660000000e+03 4.0625000000e-01 -1.2207722138e+02 9.9511448838e-01 9.9130541269e-01 - 2016 -1.2207236009e+02 8.0965277293e+00 8.1707742926e+03 8.1700000000e+03 3.6718750000e-01 -1.2207769735e+02 9.9513109816e-01 9.8898408813e-01 - 2017 -1.2211122505e+02 7.9581799419e+00 8.1561122924e+03 8.1550000000e+03 4.1406250000e-01 -1.2207587317e+02 9.9511302229e-01 9.8969957082e-01 - 2018 -1.2210506139e+02 7.7564995576e+00 8.1665637679e+03 8.1640000000e+03 4.2968750000e-01 -1.2207697198e+02 9.9507495384e-01 9.8971092602e-01 - 2019 -1.2213601609e+02 7.7604126847e+00 8.1545195077e+03 8.1510000000e+03 4.2968750000e-01 -1.2207539442e+02 9.9516904631e-01 9.9030793768e-01 - 2020 -1.2208281469e+02 7.4964150571e+00 8.1645394811e+03 8.1620000000e+03 4.3750000000e-01 -1.2207675588e+02 9.9517821460e-01 9.8970840480e-01 - 2021 -1.2213741268e+02 7.7479382529e+00 8.1677978673e+03 8.1650000000e+03 4.1406250000e-01 -1.2207715231e+02 9.9499257881e-01 9.9081445193e-01 - 2022 -1.2209749339e+02 7.7361888757e+00 8.1579722715e+03 8.1550000000e+03 3.2031250000e-01 -1.2207592805e+02 9.9496932115e-01 9.8786020846e-01 - 2023 -1.2216020772e+02 7.7223454530e+00 8.1501304449e+03 8.1450000000e+03 4.2968750000e-01 -1.2207473067e+02 9.9508945122e-01 9.9128299570e-01 - 2024 -1.2212063579e+02 8.1032317035e+00 8.1651647107e+03 8.1600000000e+03 3.7500000000e-01 -1.2207657944e+02 9.9521682180e-01 9.9203431373e-01 - 2025 -1.2210201786e+02 7.6713495125e+00 8.1945325968e+03 8.1920000000e+03 4.2187500000e-01 -1.2208053475e+02 9.9508637970e-01 9.8950195312e-01 - 2026 -1.2209052580e+02 7.9952009472e+00 8.1983395288e+03 8.1970000000e+03 4.2187500000e-01 -1.2208116573e+02 9.9498536197e-01 9.9011833598e-01 - 2027 -1.2204589052e+02 7.9055831711e+00 8.1900903585e+03 8.1910000000e+03 3.9843750000e-01 -1.2208044463e+02 9.9498814710e-01 9.8913441582e-01 - 2028 -1.2207704549e+02 7.9362194875e+00 8.1817687448e+03 8.1830000000e+03 4.2968750000e-01 -1.2207947264e+02 9.9512740469e-01 9.8839056581e-01 - 2029 -1.2205975186e+02 8.0279558212e+00 8.1624075872e+03 8.1630000000e+03 4.3750000000e-01 -1.2207700757e+02 9.9500360436e-01 9.8787210584e-01 - 2030 -1.2213492475e+02 7.8059745904e+00 8.1542740343e+03 8.1520000000e+03 3.9843750000e-01 -1.2207565730e+02 9.9499518080e-01 9.8957311089e-01 - 2031 -1.2209976180e+02 7.8699956807e+00 8.1576073699e+03 8.1540000000e+03 4.3750000000e-01 -1.2207589184e+02 9.9515565315e-01 9.8945302919e-01 - 2032 -1.2210461128e+02 7.9847792896e+00 8.1370679331e+03 8.1350000000e+03 4.0625000000e-01 -1.2207358713e+02 9.9495095411e-01 9.9090350338e-01 - 2033 -1.2214339872e+02 7.7211304067e+00 8.1499574774e+03 8.1460000000e+03 3.9843750000e-01 -1.2207494832e+02 9.9503735558e-01 9.8968819052e-01 - 2034 -1.2210034336e+02 8.0623202766e+00 8.1480623266e+03 8.1440000000e+03 4.2187500000e-01 -1.2207471520e+02 9.9513483774e-01 9.9005402750e-01 - 2035 -1.2210138418e+02 8.0350947317e+00 8.1362362472e+03 8.1340000000e+03 4.2968750000e-01 -1.2207351901e+02 9.9519976820e-01 9.9188591099e-01 - 2036 -1.2207097890e+02 7.8031615912e+00 8.1427600495e+03 8.1420000000e+03 3.7500000000e-01 -1.2207451223e+02 9.9510920134e-01 9.9152542373e-01 - 2037 -1.2211140398e+02 7.9511700455e+00 8.1612235596e+03 8.1600000000e+03 3.9843750000e-01 -1.2207673126e+02 9.9513459942e-01 9.9007352941e-01 - 2038 -1.2212358058e+02 7.7621468025e+00 8.1715088520e+03 8.1680000000e+03 3.9062500000e-01 -1.2207770619e+02 9.9507086153e-01 9.9045053869e-01 - 2039 -1.2207306143e+02 7.5778808542e+00 8.1625412663e+03 8.1610000000e+03 3.6718750000e-01 -1.2207686468e+02 9.9506248552e-01 9.9019727975e-01 - 2040 -1.2206066369e+02 7.4747062181e+00 8.1512051548e+03 8.1520000000e+03 3.9843750000e-01 -1.2207578340e+02 9.9525138284e-01 9.9104514230e-01 - 2041 -1.2206669358e+02 8.5464123280e+00 8.1476636114e+03 8.1490000000e+03 3.0468750000e-01 -1.2207541140e+02 9.9528248267e-01 9.8981470119e-01 - 2042 -1.2207187802e+02 7.9691885362e+00 8.1422911499e+03 8.1430000000e+03 4.4531250000e-01 -1.2207466453e+02 9.9506695714e-01 9.8833353801e-01 - 2043 -1.2208670032e+02 7.9065429603e+00 8.1279533763e+03 8.1270000000e+03 3.5937500000e-01 -1.2207269053e+02 9.9505063842e-01 9.8941798942e-01 - 2044 -1.2206946490e+02 7.9377973384e+00 8.1147125128e+03 8.1140000000e+03 3.8281250000e-01 -1.2207108513e+02 9.9506434265e-01 9.8767562238e-01 - 2045 -1.2207119154e+02 8.7206923875e+00 8.0872484625e+03 8.0870000000e+03 4.6093750000e-01 -1.2206775511e+02 9.9512270233e-01 9.8874737233e-01 - 2046 -1.2209714118e+02 8.0004477781e+00 8.0917157459e+03 8.0900000000e+03 4.2187500000e-01 -1.2206812026e+02 9.9505114824e-01 9.9011124845e-01 - 2047 -1.2200558863e+02 8.1457490190e+00 8.0816227714e+03 8.0830000000e+03 3.5937500000e-01 -1.2206724976e+02 9.9503254079e-01 9.8886552023e-01 - 2048 -1.2207466960e+02 7.9576275349e+00 8.0711043350e+03 8.0730000000e+03 4.6093750000e-01 -1.2206602030e+02 9.9515797812e-01 9.8959494612e-01 - 2049 -1.2204455025e+02 8.0566795163e+00 8.0803937486e+03 8.0810000000e+03 4.0625000000e-01 -1.2206697225e+02 9.9512576333e-01 9.9245142928e-01 - 2050 -1.2209162839e+02 7.7471994159e+00 8.0998014371e+03 8.1000000000e+03 4.0625000000e-01 -1.2206931763e+02 9.9513067761e-01 9.8913580247e-01 - 2051 -1.2207372533e+02 7.8440011315e+00 8.0973289822e+03 8.0960000000e+03 4.7656250000e-01 -1.2206880520e+02 9.9517160429e-01 9.9024209486e-01 - 2052 -1.2208049862e+02 7.9640886201e+00 8.0937977869e+03 8.0930000000e+03 3.9843750000e-01 -1.2206844023e+02 9.9496568607e-01 9.8875571482e-01 - 2053 -1.2204361621e+02 8.8398318909e+00 8.0826953558e+03 8.0830000000e+03 4.7656250000e-01 -1.2206720031e+02 9.9498066154e-01 9.9146356551e-01 - 2054 -1.2209572570e+02 7.4370182170e+00 8.0868925854e+03 8.0870000000e+03 3.5156250000e-01 -1.2206769501e+02 9.9526707302e-01 9.8986026957e-01 - 2055 -1.2212326285e+02 7.7961268030e+00 8.0892972178e+03 8.0860000000e+03 4.1406250000e-01 -1.2206755243e+02 9.9516317658e-01 9.8985901558e-01 - 2056 -1.2212162546e+02 7.8524781497e+00 8.0823566452e+03 8.0780000000e+03 4.4531250000e-01 -1.2206657032e+02 9.9502494375e-01 9.9133448873e-01 - 2057 -1.2206228635e+02 7.6304240716e+00 8.0887362454e+03 8.0870000000e+03 4.0625000000e-01 -1.2206770565e+02 9.9503245540e-01 9.8936564857e-01 - 2058 -1.2212881295e+02 7.8442203284e+00 8.0873836157e+03 8.0850000000e+03 4.1406250000e-01 -1.2206747925e+02 9.9506968193e-01 9.8985776129e-01 - 2059 -1.2210259497e+02 8.2765253389e+00 8.0790639802e+03 8.0750000000e+03 3.7500000000e-01 -1.2206623227e+02 9.9512361428e-01 9.9120743034e-01 - 2060 -1.2211300720e+02 8.0526313410e+00 8.0934831421e+03 8.0900000000e+03 3.9843750000e-01 -1.2206811272e+02 9.9500887482e-01 9.9035846724e-01 - 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-cd $PBS_O_WORKDIR - -#set to use default group that includes PAPI_FP_OPS -export PAT_RT_HWPC=0 - -#set to see where MPI tasks were placed -export MPICH_CPUMASK_DISPLAY=1 - -cd $PBS_O_WORKDIR -export HUGETLB_MORECORE=yes -export OMP_NUM_THREADS=8 -export MPICH_RANK_REORDER_DISPLAY=1 -export COUNTER1=GET_TIME_OF_DAY - -export MPICH_PTL_SEND_CREDITS=-1 -export MPICH_MAX_SHORT_MSG_SIZE=1024 -export MPICH_PTL_UNEX_EVENTS=800000 -export MPICH_UNEX_BUFFER_SIZE=16M -export MPI_MSGS_PER_PROC=32768 - -let NP=128 -let NPPNODE=4 - -#export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev/bin/qmcapp - -export twalkers=8 -export VMCBLOCKS=$twalkers -export VMCWALKERS=1 -let SAMPLES=$NP*$OMP_NUM_THREADS*$VMCBLOCKS - -export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev-cpu/bin/qmcapp -#export title=jyc.cpu.nofma.gr4x4x1.p${NP}x${OMP_NUM_THREADS}.w${twalkers} -#export qmcexe=/u/sciteam/jnkim/build/qmcpack-prec/bin/qmcapp - -cat qmc.xml\ -| sed s/TITLE/bench/ \ -| sed s/VMCBLOCKS/$VMCBLOCKS/ \ -| sed s/VMCWALKERS/$VMCWALKERS/ \ -| sed s/DMCSAMPLES/$SAMPLES/ \ -> input.xml - -aprun -n ${NP} -N ${NPPNODE} -d ${OMP_NUM_THREADS} ${qmcexe} input.xml &> qmc.log diff --git a/examples/attic/sc12_qmc/water/README b/examples/attic/sc12_qmc/water/README deleted file mode 100644 index 1a9f52fb2e..0000000000 --- a/examples/attic/sc12_qmc/water/README +++ /dev/null @@ -1,36 +0,0 @@ -Goal: optimize the time-to-solution of a basic QMC workflow -The total DMC projection time, blocks*steps of a dmc block, is fixed. - -Definitions -* NP = # of MPI tasks -* OMP_NUM_THREADS = # of OpenMP threads per MPI task - -How to run -* Modify these variables in qmc.xml -** DMCWALKERS : total number of samples for the main DMC block -** VMCWALKERS : number of walkers per MPI tasks for the VMC block to generate DMCWALKERS samples -** VMCBLOCKS : number of VMC blocks needed to generate DMCWALKERS samples -* One can use any number of parallel processing units -** CPU: NP * OMP_NUM_THREADS -** GPU: NP (= # of GPUs) -* DMCWALKERS has to be equal to or larger than 8000. -* Choose VMCWALKERS and VMCBLOCKS for a given DMCWALKERS using this formula - VMCBLOCKS=DMCWALKERS/VMCWALKERS/NP -* VMCWALKERS is a tuning parameter -* The number of DMC blocks and steps are fixed - -Metrics -* DMC energy and its errorbar - $qmcpack/utils/energy.pl bench.s001.dmc.dat 200 -* Time to solution: total run time -* Efficiency defined as the number of samples generated per step excluding communication cost - $qmcpack/utils/energy.pl bench.s001.scalar.dat 20 | grep Efficiency - -Reference run -* input.xml: 128 MPI tasks and 8 threads, DMCWALKERS=8192 -* output files -** ref.s000.scalar.dat -** ref.s001.scalar.dat -** ref.s001.dmc.dat -** qmc.log -** ref.analysis.out : reference metrics, the key metrics marked by <<<< diff --git a/examples/attic/sc12_qmc/water/TrailNeeds.O_HF.xml b/examples/attic/sc12_qmc/water/TrailNeeds.O_HF.xml deleted file mode 100755 index b149b07f5b..0000000000 --- a/examples/attic/sc12_qmc/water/TrailNeeds.O_HF.xml +++ /dev/null @@ -1,20062 +0,0 @@ - - -
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3.20953030931223e-01 3.20941549699524e-01 3.20930059336124e-01 - 3.20918559843919e-01 3.20907051225806e-01 3.20895533484682e-01 - 3.20884006623442e-01 3.20872470644984e-01 3.20860925552204e-01 - 3.20849371348000e-01 3.20837808035266e-01 3.20826235616900e-01 - 3.20814654095799e-01 3.20803063474859e-01 3.20791463756976e-01 - 3.20779854945048e-01 3.20768237041970e-01 3.20756610050639e-01 - 3.20744973973953e-01 3.20733328814807e-01 3.20721674576098e-01 - 3.20710011260723e-01 3.20698338871578e-01 3.20686657411559e-01 - 3.20674966883564e-01 3.20663267290489e-01 3.20651558635230e-01 - 3.20639840920685e-01 3.20628114149749e-01 3.20616378325319e-01 - 3.20604633450292e-01 3.20592879527564e-01 3.20581116560032e-01 - 3.20569344550593e-01 3.20557563502142e-01 3.20545773417578e-01 - 3.20533974299795e-01 3.20522166151691e-01 3.20510348976163e-01 - 3.20498522776107e-01 3.20486687554419e-01 3.20474843313996e-01 - 3.20462990057734e-01 3.20451127788531e-01 - - - - - diff --git a/examples/attic/sc12_qmc/water/h2o.ptcl.xml b/examples/attic/sc12_qmc/water/h2o.ptcl.xml deleted file mode 100644 index eb864cf380..0000000000 --- a/examples/attic/sc12_qmc/water/h2o.ptcl.xml +++ /dev/null @@ -1,101 +0,0 @@ - - - - - - - - 11.783949990000000 0.000000000000000 0.000000000000000 - 0.000000000000000 11.783949990000000 0.000000000000000 - 0.000000000000000 0.000000000000000 11.783949990000000 - - - 0.084861188383234 0.000000000000000 0.000000000000000 - 0.000000000000000 0.084861188383234 0.000000000000000 - 0.000000000000000 0.000000000000000 0.084861188383234 - - -p p p - - -15 - - - - - - 6.00000000000000 - - - - - 1.00000000000000 - - - -O -O -O -O -O -O -O -O -H -H -H -H -H -H -H -H -H -H -H -H -H -H -H -H - - - 10.086259949160750 10.754093267108921 11.473666649621959 - 4.332869607145925 10.756088830136330 10.788829980666220 - 9.535291658334440 4.277908573688120 5.833079190990880 - 10.437113026406630 10.693269308555690 5.498822864601699 - 10.159168057164839 5.136780771292175 0.071056567906741 - 4.321019492350706 5.097028983481170 11.230432140864149 - 4.170502883682478 11.699623742991969 5.006547620324619 - 4.107685621250019 5.911749494143493 5.076385924559006 - 8.345901800568306 11.454087735165841 11.496845506193200 - 2.528981999094896 11.135920617518750 11.136814622451340 - 7.712683342863836 4.715112858071322 5.912623783549680 - 0.498044200396210 10.941786763528860 5.266382408949336 - 11.369279100062849 6.355463865641019 0.825919985688620 - 3.978128007946879 3.254147386457749 11.305190748207121 - 5.892558408076616 11.294679413308391 4.382111185747545 - 3.911328621996728 7.665725697762235 4.440471302855904 - 10.485325580401550 10.422084265258009 1.492462522125396 - 4.353562403469608 8.934491843573976 10.340798478593690 - 9.563798098264028 2.443454668506229 5.441489797934898 - 10.299399798656109 9.170140669320928 6.585326530183364 - 10.686446176885820 4.998795337572825 10.059926112732390 - 5.788153822661331 5.350648248130216 0.587784094051819 - 4.074420739602926 1.788192193558541 4.944750278560829 - 2.837692456750657 5.762601958136318 6.449065193271841 - - - - - - -1 - - - - - -1 - - - - - diff --git a/examples/attic/sc12_qmc/water/h2o.wfs.xml b/examples/attic/sc12_qmc/water/h2o.wfs.xml deleted file mode 100644 index e866a6bdca..0000000000 --- a/examples/attic/sc12_qmc/water/h2o.wfs.xml +++ /dev/null @@ -1,41 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - 0.312701 0.195252 0.118921 0.0660886 0.0338155 0.016896 0.0066215 0.00242154 - - - 0.47442 0.275109 0.160539 0.0891313 0.0455875 0.0211108 0.00997919 0.00348615 - - - - - -0.853857 -0.724549 -0.510945 -0.29603 -0.136171 -0.0425358 -0.0130438 -0.00590682 - - - -0.00223682 -0.145754 -0.109361 -0.0810236 -0.0531499 -0.0294821 -0.0139924 -0.00552208 - - - - - diff --git a/examples/attic/sc12_qmc/water/input.xml b/examples/attic/sc12_qmc/water/input.xml deleted file mode 100644 index de9ab0c377..0000000000 --- a/examples/attic/sc12_qmc/water/input.xml +++ /dev/null @@ -1,44 +0,0 @@ - - - - legacy - - - - - - - - - - - -
- - - - - - - - - - yes - 8 - 10 - 1 - 8192 - 10 - 2.0 - - - - yes - 100 - 200 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/water/qmc.log b/examples/attic/sc12_qmc/water/qmc.log deleted file mode 100644 index d6d4661357..0000000000 --- a/examples/attic/sc12_qmc/water/qmc.log +++ /dev/null @@ -1,727 +0,0 @@ - Input file(s): input.xml - -===================================================== - QMCPACK 0.6.1 - - (c) Copyright 2003- QMCPACK developers - - Subversion branch 5535 - Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012) -===================================================== - - MPI Nodes = 128 - MPI Nodes per group = 128 - MPI Group ID = 0 - OMP_NUM_THREADS = 8 - Input XML = input.xml - - Project = bench - date = 2012-10-22 08:16:35 CDT - host = jaguar - user = auser - - Random number offset = 13 seeds = 47-8287 -Particles are grouped. Safe to use groups -Particles are grouped. Safe to use groups - Long-range breakup parameters: - rc*kc = 15; rc = 5.89197; kc = 2.54584 - - WignerSeitzRadius = 5.89197 - - SimulationCellRadius = 5.89197 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.54584 - Simulation cell radius = 5.89197 - Wigner-Seitz radius = 5.89197 - - - 11.78394999 0 0 - 0 11.78394999 0 - 0 0 11.78394999 - - p p p - -Volume (A^3) = 1636.336705 -Reciprocal vectors without 2*pi. -g_1 = 0.08486118838 0 0 -g_2 = 0 0.08486118838 0 -g_3 = 0 0 0.08486118838 -Metric tensor in real-space. -h_1 = 138.8614774 0 0 -h_2 = 0 138.8614774 0 -h_3 = 0 0 138.8614774 -Metric tensor in g-space. -h_1 = 0.2843007172 0 0 -h_2 = 0 0.2843007172 0 -h_3 = 0 0 0.2843007172 - - - Long-range breakup parameters: - rc*kc = 15; rc = 5.891974995; kc = 2.545835651 - - - - Long-range breakup parameters: - rc*kc = 15; rc = 5.891974995; kc = 2.545835651 - - WignerSeitzRadius = 5.891974995 - - SimulationCellRadius = 5.891974995 - - - Creating Structure Factor for periodic systems. - KContainer initialised with cutoff 2.545835651 - [ 1 0 0 - 0 1 0 - 0 0 1 ] - WaveFunctionFactory::build - WaveFunctionFactory::addFermionTerm - SlaterDetBuilder::put(xmlNodePtr) - BasisSetFactory::createBasisSet -EinsplineSetBuilder: using libeinspline for B-spline orbitals. - - Built basis bspline - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. - Reading 32 orbitals from HDF5 file. - Reading orbital file in ESHDF format. - ESHDF orbital file version 2.0.0 - Lattice = - [ 11.783950 0.000000 0.000000 - 0.000000 11.783950 0.000000 - 0.000000 0.000000 11.783950 ] - SuperLattice = - [ 11.783950 0.000000 0.000000 - 0.000000 11.783950 0.000000 - 0.000000 0.000000 11.783950 ] -bands=32, elecs=64, spins=1, twists=1, muffin tins=0, core states=0 -atomic orbital=0 -Atom type(0) = 8 -Atom type(1) = 8 -Atom type(2) = 8 -Atom type(3) = 8 -Atom type(4) = 8 -Atom type(5) = 8 -Atom type(6) = 8 -Atom type(7) = 8 -Atom type(8) = 1 -Atom type(9) = 1 -Atom type(10) = 1 -Atom type(11) = 1 -Atom type(12) = 1 -Atom type(13) = 1 -Atom type(14) = 1 -Atom type(15) = 1 -Atom type(16) = 1 -Atom type(17) = 1 -Atom type(18) = 1 -Atom type(19) = 1 -Atom type(20) = 1 -Atom type(21) = 1 -Atom type(22) = 1 -Atom type(23) = 1 - Read 1147917 density G-vectors. - EinsplineSetBuilder found density in the HDF5 file. - Read 0 VHXC G-vectors. -TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.07514962199 -Super twist #0: [ 0.00000 0.00000 0.00000 ] - Using k-points: 0 - Using supercell twist 0: [ 0.00000 0.00000 0.00000] -Using 1 copies of twist angle [-0.000, -0.000, -0.000] -TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.121749835 -Found 1 distinct supercell twists. -Using real orbitals. -GGt = -0.007201421294 0 0 -0 0.007201421294 0 -0 0 0.007201421294 -Supercell reduced ion positions = - 0.8559320056 0.9126051346 0.9736689870 - 0.3676924640 0.9127744805 0.9155529334 - 0.8091761817 0.3630284054 0.4950020321 - 0.8857058147 0.9074435412 0.4666366430 - 0.8621190743 0.4359133207 0.0060299448 - 0.3666868491 0.4325399368 0.9530278175 - 0.3539138309 0.9928439745 0.4248615808 - 0.3485830833 0.5016780875 0.4307881423 - 0.7082431449 0.9720074971 0.9756359723 - 0.2146124178 0.9450074573 0.9450833237 - 0.6545074741 0.4001300805 0.5017522807 - 0.0422646227 0.9285330278 0.4469114697 - 0.9648105355 0.5393322164 0.0700885515 - 0.3375886703 0.2761508144 0.9593719218 - 0.5000495091 0.9584799174 0.3718711628 - 0.3319199950 0.6505225925 0.3768236717 - 0.8897971893 0.8844304562 0.1266521432 - 0.3694484793 0.7581915954 0.8775324477 - 0.8115952721 0.2073544669 0.4617712908 - 0.8740193065 0.7781890348 0.5588386352 - 0.9068645222 0.4242037128 0.8536972850 - 0.4911896119 0.4540623690 0.0498800567 - 0.3457601859 0.1517481146 0.4196173849 - 0.2408099541 0.4890212503 0.5472753363 -Sorting the bands now: -We will read 32 distinct orbitals. -There are 0 core states and 32 valence states. - EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended* - No rotations defined -B-spline mesh factor is 1 -B-spline mesh size is (128, 128, 128) -Maxmimum number of Gvecs 143665 -MeshSize = (128, 128, 128) - Valence state: ti= 0 bi= 0 energy=-0.78595 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 1 energy=-0.77748 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 2 energy=-0.77157 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 3 energy=-0.75902 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 4 energy=-0.74867 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 5 energy=-0.74160 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 6 energy=-0.73989 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 7 energy=-0.72853 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 8 energy=-0.36160 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 9 energy=-0.34772 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 10 energy=-0.33665 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 11 energy=-0.32702 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 12 energy=-0.31492 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 13 energy=-0.30425 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 14 energy=-0.29996 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 15 energy=-0.29025 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 16 energy=-0.25372 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 17 energy=-0.21349 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 18 energy=-0.20867 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 19 energy=-0.19861 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 20 energy=-0.18439 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 21 energy=-0.17363 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 22 energy=-0.17224 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 23 energy=-0.15689 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 24 energy=-0.14527 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 25 energy=-0.13464 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 26 energy=-0.12658 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 27 energy=-0.11406 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 28 energy=-0.10208 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 29 energy=-0.09665 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 30 energy=-0.09307 k=(-0.0000, -0.0000, -0.0000) rank=0 - Valence state: ti= 0 bi= 31 energy=-0.06909 k=(-0.0000, -0.0000, -0.0000) rank=0 -FFT on /electrons/kpoint_0/spin_0/state_0/psi_g -FFT on /electrons/kpoint_0/spin_0/state_1/psi_g -FFT on /electrons/kpoint_0/spin_0/state_2/psi_g -FFT on /electrons/kpoint_0/spin_0/state_3/psi_g -FFT on /electrons/kpoint_0/spin_0/state_4/psi_g -FFT on /electrons/kpoint_0/spin_0/state_5/psi_g -FFT on /electrons/kpoint_0/spin_0/state_6/psi_g -FFT on /electrons/kpoint_0/spin_0/state_7/psi_g -FFT on /electrons/kpoint_0/spin_0/state_8/psi_g -FFT on /electrons/kpoint_0/spin_0/state_9/psi_g -FFT on /electrons/kpoint_0/spin_0/state_10/psi_g -FFT on /electrons/kpoint_0/spin_0/state_11/psi_g -FFT on /electrons/kpoint_0/spin_0/state_12/psi_g -FFT on /electrons/kpoint_0/spin_0/state_13/psi_g -FFT on /electrons/kpoint_0/spin_0/state_14/psi_g -FFT on /electrons/kpoint_0/spin_0/state_15/psi_g -FFT on /electrons/kpoint_0/spin_0/state_16/psi_g -FFT on /electrons/kpoint_0/spin_0/state_17/psi_g -FFT on /electrons/kpoint_0/spin_0/state_18/psi_g -FFT on /electrons/kpoint_0/spin_0/state_19/psi_g -FFT on /electrons/kpoint_0/spin_0/state_20/psi_g -FFT on /electrons/kpoint_0/spin_0/state_21/psi_g -FFT on /electrons/kpoint_0/spin_0/state_22/psi_g -FFT on /electrons/kpoint_0/spin_0/state_23/psi_g -FFT on /electrons/kpoint_0/spin_0/state_24/psi_g -FFT on /electrons/kpoint_0/spin_0/state_25/psi_g -FFT on /electrons/kpoint_0/spin_0/state_26/psi_g -FFT on /electrons/kpoint_0/spin_0/state_27/psi_g -FFT on /electrons/kpoint_0/spin_0/state_28/psi_g -FFT on /electrons/kpoint_0/spin_0/state_29/psi_g -FFT on /electrons/kpoint_0/spin_0/state_30/psi_g -FFT on /electrons/kpoint_0/spin_0/state_31/psi_g -TIMER EinsplineSetBuilder::ReadBands 26.20095455 -TIMER EinsplineSetBuilder::ReadBands 26.20097897 - Using Identity for the LCOrbitalSet - Creating a new SPO set updet - SlaterDetBuilder::putDeterminant(xmlNodePtr,int) - BasisSetFactory::createBasisSet - - Building SPOset with bspline basis set. -SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object. - Using Identity for the LCOrbitalSet - Creating a new SPO set downdet - JastrowBuilder::addTwoBody(xmlNodePtr) - BsplineJastrowBuilder::put(xmlNodePtr) - Distance table for AA: source/target = e - PBC=bulk Orthorhombic=yes - Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 e_e - ... ParticleSet::addTable Reuse Table #0 e_e -pairType is deprecated. Use speciesA/speciesB - BsplineJastrowBuilder adds a functor with cusp = -0.25 - BsplineFunctor::put(xmlNodePtr) - size = 8 parameters - cusp = -0.25 - rcut = 5.5 -Parameter Name Value -uu_0 0.312701 1 1 ON 0 -uu_1 0.195252 1 1 ON 1 -uu_2 0.118921 1 1 ON 2 -uu_3 0.0660886 1 1 ON 3 -uu_4 0.0338155 1 1 ON 4 -uu_5 0.016896 1 1 ON 5 -uu_6 0.0066215 1 1 ON 6 -uu_7 0.00242154 1 1 ON 7 -pairType is deprecated. Use speciesA/speciesB - BsplineJastrowBuilder adds a functor with cusp = -0.5 - BsplineFunctor::put(xmlNodePtr) - size = 8 parameters - cusp = -0.5 - rcut = 5.5 -Parameter Name Value -ud_0 0.47442 1 1 ON 0 -ud_1 0.275109 1 1 ON 1 -ud_2 0.160539 1 1 ON 2 -ud_3 0.0891313 1 1 ON 3 -ud_4 0.0455875 1 1 ON 4 -ud_5 0.0211108 1 1 ON 5 -ud_6 0.00997919 1 1 ON 6 -ud_7 0.00348615 1 1 ON 7 - JastrowBuilder::addOneBody(xmlNodePtr) - - Using BsplineBuilder for one-body jastrow with B-spline functions - BsplineJastrowBuilder::put(xmlNodePtr) - BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr) - Distance table for AB: source = ion0 target = e - PBC=bulk Orthorhombic=yes - Using bonding box/reduced coordinates - ... ParticleSet::addTable Create Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - BsplineFunctor::put(xmlNodePtr) - size = 8 parameters - cusp = 0 - rcut = 5.5 -Parameter Name Value -eo_0 -0.853857 1 1 ON 0 -eo_1 -0.724549 1 1 ON 1 -eo_2 -0.510945 1 1 ON 2 -eo_3 -0.29603 1 1 ON 3 -eo_4 -0.136171 1 1 ON 4 -eo_5 -0.0425358 1 1 ON 5 -eo_6 -0.0130438 1 1 ON 6 -eo_7 -0.00590682 1 1 ON 7 -Adding function of type 0 for atom 0. -Adding function of type 0 for atom 1. -Adding function of type 0 for atom 2. -Adding function of type 0 for atom 3. -Adding function of type 0 for atom 4. -Adding function of type 0 for atom 5. -Adding function of type 0 for atom 6. -Adding function of type 0 for atom 7. - BsplineFunctor::put(xmlNodePtr) - size = 8 parameters - cusp = 1 - rcut = 5.5 -Parameter Name Value -eh_0 -0.00223682 1 1 ON 0 -eh_1 -0.145754 1 1 ON 1 -eh_2 -0.109361 1 1 ON 2 -eh_3 -0.0810236 1 1 ON 3 -eh_4 -0.0531499 1 1 ON 4 -eh_5 -0.0294821 1 1 ON 5 -eh_6 -0.0139924 1 1 ON 6 -eh_7 -0.00552208 1 1 ON 7 -Adding function of type 1 for atom 8. -Adding function of type 1 for atom 9. -Adding function of type 1 for atom 10. -Adding function of type 1 for atom 11. -Adding function of type 1 for atom 12. -Adding function of type 1 for atom 13. -Adding function of type 1 for atom 14. -Adding function of type 1 for atom 15. -Adding function of type 1 for atom 16. -Adding function of type 1 for atom 17. -Adding function of type 1 for atom 18. -Adding function of type 1 for atom 19. -Adding function of type 1 for atom 20. -Adding function of type 1 for atom 21. -Adding function of type 1 for atom 22. -Adding function of type 1 for atom 23. - HamiltonianPool::put - QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #0 e_e - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 e_e - - Creating CoulombHandler with the optimal breakup. - KContainer initialised with cutoff 15.99595716 - finding kc: 2.545835651 , -1 - LRBreakp parameter Kc =2.545835651 - Continuum approximation in k = [15.99595716,1018.334261) - PBCAA self-interaction term -16.64357785 - PBCAA total constant -34.24015692 - Maximum K shell 20 - Number of k vectors 460 - Fixed Coulomb potential for e - e-e Madelung Const. =-0.1160921753 - Vtot =0 - QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian - Creating Coulomb potential ion0-ion0 - ForceBase::ForceBase - Distance table for AA: source/target = ion0 - PBC=bulk Orthorhombic=yes - Using bounding box/reduced coordinates with - ... ParticleSet::addTable Create Table #0 ion0_ion0 - CoulombPBCAATemp::CoulombPBCAATemp - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 - Clone CoulombHandler. - PBCAA self-interaction term -79.05699478 - PBCAA total constant -96.65357385 - Maximum K shell 20 - Number of k vectors 460 - Fixed Coulomb potential for ion0 - e-e Madelung Const. =-0.1160921753 - Vtot =-65.0102653 - QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian - - ECPotential builder for pseudopotential - - Adding pseudopotential for O - Linear grid ri=0 rf=10 npts = 10001 - ECPComponentBuilder::buildSemiLocalAndLocal - Assuming Hartree unit - Number of angular momentum channels 3 - Maximum angular momentum channel 2 - Creating a Linear Grid Rmax=0.99 - Using global grid with delta = 0.001 - Making L=2 a local potential with a radial cutoff of 9.998 - NonLocalECPComponent::resize_warrays - Non-local pseudopotential parameters - Maximum angular mementum = 1 - Number of non-local channels = 2 - l(0)=0 - l(1)=1 - Cutoff radius = 0.99 - Spherical grids and weights: - 1 0 0 0.08333333333 - -1 1.224646799e-16 0 0.08333333333 - 0.4472135955 0.894427191 0 0.08333333333 - -0.4472135955 0.7236067977 0.5257311121 0.08333333333 - 0.4472135955 0.2763932023 0.8506508084 0.08333333333 - -0.4472135955 -0.2763932023 0.8506508084 0.08333333333 - 0.4472135955 -0.7236067977 0.5257311121 0.08333333333 - -0.4472135955 -0.894427191 1.095357397e-16 0.08333333333 - 0.4472135955 -0.7236067977 -0.5257311121 0.08333333333 - -0.4472135955 -0.2763932023 -0.8506508084 0.08333333333 - 0.4472135955 0.2763932023 -0.8506508084 0.08333333333 - -0.4472135955 0.7236067977 -0.5257311121 0.08333333333 - Maximum cutoff radius 0.99 - - Adding pseudopotential for H - Local pseudopotential format = V - Linear grid ri=0 rf=1 npts = 101 - Bare Coulomb potential is used. - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - CoulombPBCABTemp::CoulombPBCABTemp - ... ParticleSet::addTable Reuse Table #1 ion0_e - Clone CoulombHandler. - Constant of PBCAB 35.19315814 - Maximum K shell 20 - Number of k vectors 460 - CoulombPBCABTemp::add - Setting a linear grid=[0,5.891974995) number of grid =5892 - Creating the short-range pseudopotential for species 0 - Creating the short-range pseudopotential for species 1 - QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian - ForceBase::ForceBase - ... ParticleSet::addTable Reuse Table #1 ion0_e - ... ParticleSet::addTable Reuse Table #1 ion0_e - - Using NonLocalECP potential - Maximum grid on a sphere for NonLocalECPotential: 12 - QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian - - QMCHamiltonian::add2WalkerProperty added - 5 to P::PropertyList - 0 to P::Collectables - starting Index of the observables in P::PropertyList = 9 - ... ParticleSet::addTable Reuse Table #0 ion0_ion0 -========================================================= - Summary of QMC systems -========================================================= -ParticleSetPool has: - - ParticleSet e : 0 32 64 - - 64 - - u 9.364162231 10.95263133 11.52118175 - u 9.484031498 10.75478827 0.1374002188 - u 10.41658045 11.27701875 0.1146136732 - u 4.612346683 10.06073019 10.82715855 - u 3.945232472 10.3145478 10.32205474 - u 4.865103146 10.38215636 10.4146614 - u 9.731082077 3.625528903 5.518171209 - u 9.48098139 3.67741247 5.386363416 - u 9.74697792 4.033651072 5.155858873 - u 10.20819252 11.28379538 5.90128345 - u 10.12826186 11.02793516 4.902408673 - u 10.88600198 10.95772473 6.038880449 - u 10.50265782 4.874600751 11.24151118 - u 10.06712059 4.844669573 0.7561101942 - u 9.857744095 5.158942843 11.16816407 - u 3.654952577 4.752214737 11.20680673 - u 4.407998964 5.487463764 0.08138010627 - u 4.236818836 4.667636654 10.62081535 - u 3.477695825 0.203697267 5.01923601 - u 3.895766618 11.59155261 5.696432229 - u 3.498290282 0.1270431611 5.264526983 - u 4.381773368 6.609659432 5.046422841 - u 4.677579734 6.386116216 5.191698861 - u 4.351087364 5.858394792 5.784205836 - u 8.706722886 0.3139658636 11.36122228 - u 2.729792279 11.43880105 0.009400111723 - u 7.124945479 4.342595614 6.193506795 - u 11.53630504 10.92997834 5.349499232 - u 11.37693678 6.943605498 0.3599468749 - u 4.588940387 3.619349802 11.54317309 - u 5.665158176 11.71463547 4.960925666 - u 3.61693223 7.031982221 4.713967426 - d 9.621270125 10.22365221 11.21770393 - d 10.25145315 10.7693006 10.74183327 - d 9.591866148 10.39086805 0.1218536438 - d 4.981428255 10.80927177 11.16251891 - d 3.693248269 11.08813375 10.57971069 - d 5.021513518 10.45943229 10.7594255 - d 9.698187927 4.85147831 6.288691661 - d 9.089601053 4.060095822 6.396122395 - d 9.453016736 4.821789818 6.343494894 - d 10.13478341 11.33308196 5.748496107 - d 10.86306099 11.13800271 5.070009743 - d 10.75890309 10.02337978 5.394902985 - d 9.887325003 5.289594624 11.17247492 - d 10.23242737 5.861708614 0.250535971 - d 10.2002396 5.251659954 11.11459042 - d 4.338044467 5.639348621 10.7120696 - d 4.045207952 4.654681271 11.77020677 - d 3.611599526 4.854387704 11.19963148 - d 3.9487192 10.98473277 5.059867983 - d 4.182681349 11.66971533 4.25684279 - d 3.633054309 11.75261034 5.527548206 - d 4.302143574 6.60092143 5.300725638 - d 3.803664958 6.501068778 5.427632814 - d 3.541361642 5.43301973 5.191255955 - d 9.793874061 10.71291299 1.512799845 - d 4.000327802 9.591935543 10.41885781 - d 10.11545507 1.935494619 5.41407931 - d 10.81272021 8.929489292 6.093707545 - d 10.84392946 4.297409301 9.844619811 - d 6.464473512 5.535456471 0.320318661 - d 3.660286924 2.411544793 4.889751374 - d 3.419861194 5.534189994 6.034327088 - - ParticleSet ion0 : 0 8 24 - - 24 - - O 10.08625995 10.75409327 11.47366665 - O 4.332869607 10.75608883 10.78882998 - O 9.535291658 4.277908574 5.833079191 - O 10.43711303 10.69326931 5.498822865 - O 10.15916806 5.136780771 0.07105656791 - O 4.321019492 5.097028983 11.23043214 - O 4.170502884 11.69962374 5.00654762 - O 4.107685621 5.911749494 5.076385925 - H 8.345901801 11.45408774 11.49684551 - H 2.528981999 11.13592062 11.13681462 - H 7.712683343 4.715112858 5.912623784 - H 0.4980442004 10.94178676 5.266382409 - H 11.3692791 6.355463866 0.8259199857 - H 3.978128008 3.254147386 11.30519075 - H 5.892558408 11.29467941 4.382111186 - H 3.911328622 7.665725698 4.440471303 - H 10.48532558 10.42208427 1.492462522 - H 4.353562403 8.934491844 10.34079848 - H 9.563798098 2.443454669 5.441489798 - H 10.2993998 9.170140669 6.58532653 - H 10.68644618 4.998795338 10.05992611 - H 5.788153823 5.350648248 0.5877840941 - H 4.07442074 1.788192194 4.944750279 - H 2.837692457 5.762601958 6.449065193 - - Hamiltonian h0 - Kinetic Kinetic energy - ElecElec CoulombPBCAA potential: e_e - IonIon CoulombPBCAA potential: ion0_ion0 - LocalECP CoulombPBCAB potential source: ion0 - NonLocalECP NonLocalECPotential: ion0 - -========================================================= - Start VMCSingleOMP - File Root bench.s000 append = no -========================================================= - Walker Check Points are dumped every 90 block. - Walker Samples are dumped every 10 steps. - timestep = 2 - blocks = 8 - steps = 10 - substeps = 1 - current = 0 - walkers = 0 - Adding 8 walkers to 0 existing sets - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 14 - CloneManager::makeClones makes 8 clones for W/Psi/H. - Cloning methods for both Psi and H are used - Initial partition of walkers 0 1 2 3 4 5 6 7 8 - PbyP moves with drift, using VMCUpdatePbyPWithDriftFast - - Samples are dumped in memory every 10 steps - Total Sample Size =8192 - Sample Size per node=64 - Sample size for thread 0 = 8 - Sample size for thread 1 = 8 - Sample size for thread 2 = 8 - Sample size for thread 3 = 8 - Sample size for thread 4 = 8 - Sample size for thread 5 = 8 - Sample size for thread 6 = 8 - Sample size for thread 7 = 8 -DiracDeterminantBase::buffer 8.4348 374784 0.000022506 0.008237 TIMER -DiracDeterminantBase::inverse 0.4371 4096 0.000106713 0.000427 TIMER -DiracDeterminantBase::ratio 15.3356 37901817 0.000000405 0.014976 TIMER -DiracDeterminantBase::spoval 158.3230 25974024 0.000006095 0.154612 TIMER -DiracDeterminantBase::spovgl 140.2970 5964017 0.000023524 0.137009 TIMER -DiracDeterminantBase::update 6.4957 1586215 0.000004095 0.006343 TIMER -EinsplineSetExtended::VGL 133.7682 5959921 0.000022445 0.130633 TIMER -EinsplineSetExtended::VGLMatrix 2.7902 4096 0.000681197 0.002725 TIMER -EinsplineSetExtended::ValueOnly 142.2706 25974024 0.000005477 0.138936 TIMER -Hamiltonian::ElecElec 9.8077 93184 0.000105251 0.009578 TIMER -Hamiltonian::IonIon 0.0521 93184 0.000000559 0.000051 TIMER -Hamiltonian::Kinetic 0.1432 93184 0.000001537 0.000140 TIMER -Hamiltonian::LocalECP 11.9178 93184 0.000127895 0.011638 TIMER -Hamiltonian::NonLocalECP 316.7002 93184 0.003398655 0.309278 TIMER -ParticleSet::makeMove 15.9485 5959921 0.000002676 0.015575 TIMER -ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::advance 1065.2945 92160 0.011559185 1.040327 TIMER -VMCUpdatePbyP::energy 333.2940 92160 0.003616472 0.325482 TIMER -VMCUpdatePbyP::movePbyP 222.2426 92160 0.002411487 0.217034 TIMER -VMCUpdatePbyP::updateMBO 260.4191 92160 0.002825728 0.254316 TIMER -libeinspline 252.6759 32065017 0.000007880 0.246754 TIMER -==================================================== - SimpleFixedNodeBranch::finalize after a VMC block - QMC counter = 0 - time step = 2 - reference energy = -137.397 - reference variance = 2.12333 -==================================================== - QMC Execution time = 2.660097616 secs -Creating DMCMP for the qmc driver - -========================================================= - Start DMCOMP - File Root bench.s001 append = no -========================================================= - Walker Check Points are dumped every 2010 block. - Walker Samples are dumped every 2010 steps. - timestep = 0.02 - blocks = 200 - steps = 10 - substeps = 1 - current = 0 - walkers = 8 - Using the current 8 walkers. - Total number of walkers: 1024 - Total weight: 1024 - Resetting Properties of the walkers 1 x 14 - EstimatorManager::add replace LocalEnergy estimator. - DMCOMP::resetUpdateEngines - Cannot make clones again. Use existing 8 clones - Creating WalkerController: target number of walkers = 8192 - Using WalkerControlMPI for dynamic population control. - START ALL OVER - WalkerControlBase parameters - maxCopy = 2 - QMC counter = 1 - time step = 0.02 - effective time step = 0.02 - trial energy = -137.3965731 - reference energy = -137.3965731 - Feedback = 1 - reference variance = 2.123329853 - target walkers = 8192 - branch cutoff = 50 75 - Max and mimum walkers per node= 129 13 - QMC Status (BranchMode) = 00001101 - Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64 - Updates by particle-by-particle moves using fast gradient version - DMC moves are rejected when a node crossing is detected -SimpleFixedNodeBranch::checkParameters - Average Energy of a population = -137.434 - Energy Variance = 2.21651 - - Fluctuating population - Persisent walkers are killed after 1 MC sweeps - BranchInterval = 1 - Steps per block = 10 - Number of blocks = 200 - - DMC Engine Initialization = 0.136040202 secs - - Warmup is completed after 100 - - TauEff = 0.01945562379 - TauEff/Tau = 0.9727811897 - Etrial = -137.8052595 - Running average of energy = -137.7593381 - Variance = 4.525830062 -branch cutoff = 45.25830062 67.88745092 -DMCUpdatePbyP::advance 202457.5557 2048000 0.098856228 197.712457 TIMER -DMCUpdatePbyP::energy 56681.5414 16403148 0.003455528 55.353068 TIMER -DMCUpdatePbyP::movePbyP 44609.5122 16403148 0.002719570 43.563977 TIMER -DMCUpdatePbyP::updateMBO 56588.2185 20433747 0.002769351 55.261932 TIMER -DiracDeterminantBase::buffer 1525.8365 65973244 0.000023128 1.490075 TIMER -DiracDeterminantBase::inverse 22.6312 344268 0.000065737 0.022101 TIMER -DiracDeterminantBase::ratio 2615.5294 6430733818 0.000000407 2.554228 TIMER -DiracDeterminantBase::spoval 26689.3874 4321676832 0.000006176 26.063855 TIMER -DiracDeterminantBase::spovgl 24007.3641 1054717010 0.000022762 23.444692 TIMER -DiracDeterminantBase::update 3775.6903 1075220657 0.000003512 3.687198 TIMER -EinsplineSetExtended::VGL 23112.4786 1054356359 0.000021921 22.570780 TIMER -EinsplineSetExtended::VGLMatrix 230.5145 360651 0.000639162 0.225112 TIMER -EinsplineSetExtended::ValueOnly 24070.5542 4321676832 0.000005570 23.506401 TIMER -Hamiltonian::ElecElec 1734.9242 16411340 0.000105715 1.694262 TIMER -Hamiltonian::IonIon 8.6440 16411340 0.000000527 0.008441 TIMER -Hamiltonian::Kinetic 26.3384 16411340 0.000001605 0.025721 TIMER -Hamiltonian::LocalECP 2097.4251 16411340 0.000127803 2.048267 TIMER -Hamiltonian::NonLocalECP 52800.3077 16411340 0.003217306 51.562800 TIMER -ParticleSet::makeMove 2822.0413 1054356359 0.000002677 2.755900 TIMER -ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::advance 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::energy 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::movePbyP 0.0000 0 0.000000000 0.000000 TIMER -VMCUpdatePbyP::updateMBO 0.0000 0 0.000000000 0.000000 TIMER -WalkerControlMPI::branch 2180.2530 255872 0.008520874 2.129153 TIMER -WalkerControlMPI::loadbalance 94.2382 255872 0.000368302 0.092029 TIMER -WalkerControlMPI::pre-loadbalance 2085.3259 255872 0.008149879 2.036451 TIMER -libeinspline 43037.5099 5387574023 0.000007988 42.028818 TIMER -==================================================== - SimpleFixedNodeBranch::finalize after a DMC block - QMC counter = 1 - time step = 0.02 - effective time step = 0.0194552 - trial energy = -137.822 - reference energy = -137.815 - reference variance = 4.52583 - target walkers = 8192 - branch cutoff = 45.2583 67.8875 - Max and mimum walkers per node= 129 13 - Feedback = 1 - QMC Status (BranchMode) = 00001111 -==================================================== - QMC Execution time = 227.7226118 secs - Total Execution time = 230.3890546 secs - -========================================================= - A new xml input file : bench.s001.cont.xml -Application 75555 resources: utime ~201417s, stime ~9758s diff --git a/examples/attic/sc12_qmc/water/qmc.xml b/examples/attic/sc12_qmc/water/qmc.xml deleted file mode 100644 index 35bd212a20..0000000000 --- a/examples/attic/sc12_qmc/water/qmc.xml +++ /dev/null @@ -1,44 +0,0 @@ - - - - legacy - - - - - - - - - - - -
- - - - - - - - - - yes - VMCBLOCKS - 10 - VMCWALKERS - DMCSAMPLES - 10 - 2.0 - - - - yes - 100 - 200 - 10 - 0.02 - - diff --git a/examples/attic/sc12_qmc/water/ref.analysis.out b/examples/attic/sc12_qmc/water/ref.analysis.out deleted file mode 100644 index 98f6a617ee..0000000000 --- a/examples/attic/sc12_qmc/water/ref.analysis.out +++ /dev/null @@ -1,32 +0,0 @@ -DMC energy and its errorbar - $energy.pl ref.s001.dmc.dat 200 -LocalEnergy = -137.8160 +/- 0.0014 -Variance = 4.5075 +/- 0.0075 -Weight = 8186 +/- 17 -NumOfWalkers = 8186 +/- 18 -AvgSentWalkers = 0.4944 +/- 0.0010 -TrialEnergy = -137.8135 +/- 0.0027 -DiffEff = 0.9727620 +/- 0.0000096 -LivingFraction = 0.986475 +/- 0.000030 - - -Time to solution: total run time - $grep Execution qmc.log - QMC Execution time = 2.660097616 secs - QMC Execution time = 227.7226118 secs - Total Execution time = 230.3890546 secs - -Efficiency: - $energy.pl ref.s001.scalar.dat 20 -LocalEnergy = -137.8161 +/- 0.0018 -Variance = 4.51 +/- 0.49 -LocalPotential = -246.917 +/- 0.017 -Kinetic = 109.101 +/- 0.017 -ElecElec = 25.473 +/- 0.011 -IonIon = -65.01026530 +/- 0.00000000 -LocalECP = -208.244 +/- 0.024 -NonLocalECP = 0.8649 +/- 0.0064 -BlockWeight = 81858 +/- 57 -BlockCPU = 1.1343 +/- 0.0030 -AcceptRatio = 0.9844499 +/- 0.0000049 -Efficiency = 72165.135 +/- 0.000 diff --git a/examples/attic/sc12_qmc/water/ref.s000.scalar.dat b/examples/attic/sc12_qmc/water/ref.s000.scalar.dat deleted file mode 100644 index ec0b702f66..0000000000 --- a/examples/attic/sc12_qmc/water/ref.s000.scalar.dat +++ /dev/null @@ -1,9 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -1.3709868960e+02 1.8799809732e+04 -2.3987417707e+02 1.0277548747e+02 2.7392779219e+01 -6.5010265299e+01 -2.0357488985e+02 1.3181988642e+00 1.0240000000e+04 1.1628352252e-01 2.3158874512e-01 - 1 -1.3728882828e+02 1.8852391759e+04 -2.4260826113e+02 1.0531943285e+02 2.6179039880e+01 -6.5010265299e+01 -2.0484493987e+02 1.0679041604e+00 1.0240000000e+04 1.1517771068e-01 2.3470306396e-01 - 2 -1.3734552916e+02 1.8868332398e+04 -2.4444603348e+02 1.0710050432e+02 2.5838601785e+01 -6.5010265299e+01 -2.0634058908e+02 1.0662191086e+00 1.0240000000e+04 1.1473005065e-01 2.3501129150e-01 - 3 -1.3733392315e+02 1.8865030618e+04 -2.4517579444e+02 1.0784187129e+02 2.6016415364e+01 -6.5010265299e+01 -2.0695610505e+02 7.7416054886e-01 1.0240000000e+04 1.1458406911e-01 2.3712615967e-01 - 4 -1.3745914212e+02 1.8899419109e+04 -2.4523612322e+02 1.0777698110e+02 2.5853335036e+01 -6.5010265299e+01 -2.0745016611e+02 1.3709731570e+00 1.0240000000e+04 1.1460585318e-01 2.3571777344e-01 - 5 -1.3747196342e+02 1.8902903336e+04 -2.4530034158e+02 1.0782837816e+02 2.6047820053e+01 -6.5010265299e+01 -2.0780095407e+02 1.4630577308e+00 1.0240000000e+04 1.1450238468e-01 2.3616790771e-01 - 6 -1.3740243384e+02 1.8883803845e+04 -2.4545319528e+02 1.0805076145e+02 2.5936144087e+01 -6.5010265299e+01 -2.0775784435e+02 1.3787702789e+00 1.0240000000e+04 1.1455987593e-01 2.3589935303e-01 - 7 -1.3743150545e+02 1.8892922642e+04 -2.4636567624e+02 1.0893417079e+02 2.6247826448e+01 -6.5010265299e+01 -2.0898351339e+02 1.3802760024e+00 1.0240000000e+04 1.1466919355e-01 2.3515777588e-01 diff --git a/examples/attic/sc12_qmc/water/ref.s001.dmc.dat b/examples/attic/sc12_qmc/water/ref.s001.dmc.dat deleted file mode 100644 index eb85bdf573..0000000000 --- a/examples/attic/sc12_qmc/water/ref.s001.dmc.dat +++ /dev/null @@ -1,2001 +0,0 @@ -# Index LocalEnergy Variance Weight NumOfWalkers AvgSentWalkers TrialEnergy DiffEff LivingFraction - 0 -1.3749840118e+02 4.3618238670e+00 8.2026022160e+03 8.1920000000e+03 0.0000000000e+00 -1.3739657313e+02 9.7316453293e-01 9.8645019531e-01 - 1 -1.3751344743e+02 5.0481260845e+00 9.0160092238e+03 8.1920000000e+03 0.0000000000e+00 -1.3264637092e+02 9.7294451550e-01 9.9670410156e-01 - 2 -1.3757618519e+02 4.2873635757e+00 8.9829169049e+03 8.9930000000e+03 9.2968750000e-01 -1.3760673586e+02 9.7263834777e-01 9.8432113866e-01 - 3 -1.3760320973e+02 4.3465324039e+00 8.9504512616e+03 8.9640000000e+03 6.0937500000e-01 -1.3766624368e+02 9.7268888499e-01 9.8460508701e-01 - 4 -1.3762987053e+02 4.3308106268e+00 8.9370826861e+03 8.9500000000e+03 5.0781250000e-01 -1.3769170519e+02 9.7327228174e-01 9.8625698324e-01 - 5 -1.3763434006e+02 4.7735591561e+00 8.9208012377e+03 8.9360000000e+03 4.5312500000e-01 -1.3771680052e+02 9.7315546695e-01 9.8332587287e-01 - 6 -1.3762612144e+02 4.5218658048e+00 8.8760303503e+03 8.8900000000e+03 5.4687500000e-01 -1.3771610904e+02 9.7214399153e-01 9.8706411699e-01 - 7 -1.3765513775e+02 4.4574274609e+00 8.8753664168e+03 8.8870000000e+03 4.8437500000e-01 -1.3770755291e+02 9.7285619969e-01 9.8458422415e-01 - 8 -1.3766023061e+02 4.3815757344e+00 8.8614364902e+03 8.8740000000e+03 5.7031250000e-01 -1.3773510534e+02 9.7285836656e-01 9.8760423710e-01 - 9 -1.3767051271e+02 4.4422956690e+00 8.8814773594e+03 8.8950000000e+03 5.1562500000e-01 -1.3774256186e+02 9.7306988628e-01 9.8471051152e-01 - 10 -1.3768433329e+02 4.5121913509e+00 8.8568398818e+03 8.8690000000e+03 5.4687500000e-01 -1.3774991669e+02 9.7282672053e-01 9.8703348743e-01 - 11 -1.3768262771e+02 4.4033257738e+00 8.8555304845e+03 8.8690000000e+03 4.8437500000e-01 -1.3776373727e+02 9.7265404633e-01 9.8658247830e-01 - 12 -1.3767616149e+02 4.3379105591e+00 8.8328637633e+03 8.8470000000e+03 5.2343750000e-01 -1.3775954806e+02 9.7357162749e-01 9.8462755736e-01 - 13 -1.3770617287e+02 5.0963325720e+00 8.8193986019e+03 8.8300000000e+03 5.0781250000e-01 -1.3775115843e+02 9.7300517872e-01 9.8516421291e-01 - 14 -1.3768077807e+02 4.4728139723e+00 8.7724075541e+03 8.7870000000e+03 4.4531250000e-01 -1.3777628816e+02 9.7283782358e-01 9.8725389780e-01 - 15 -1.3772537313e+02 4.7721188496e+00 8.7842725447e+03 8.7930000000e+03 4.6093750000e-01 -1.3775157595e+02 9.7248493123e-01 9.8658023428e-01 - 16 -1.3773066424e+02 4.4868397606e+00 8.7863931562e+03 8.7980000000e+03 4.6875000000e-01 -1.3779673948e+02 9.7241190586e-01 9.8499659013e-01 - 17 -1.3773575390e+02 4.6336319796e+00 8.7733346307e+03 8.7850000000e+03 5.7812500000e-01 -1.3780055189e+02 9.7254445904e-01 9.8486055777e-01 - 18 -1.3776192023e+02 4.5696767217e+00 8.7417396905e+03 8.7510000000e+03 5.8593750000e-01 -1.3780176381e+02 9.7262754444e-01 9.8583019084e-01 - 19 -1.3775542226e+02 4.8953915576e+00 8.7357011810e+03 8.7470000000e+03 5.1562500000e-01 -1.3782747294e+02 9.7260972144e-01 9.8582371099e-01 - 20 -1.3773630948e+02 4.6019758886e+00 8.7174601358e+03 8.7310000000e+03 4.6875000000e-01 -1.3781914411e+02 9.7279531664e-01 9.8511052571e-01 - 21 -1.3777016718e+02 4.6699637369e+00 8.7218726176e+03 8.7290000000e+03 5.1562500000e-01 -1.3779980222e+02 9.7252887953e-01 9.8441975026e-01 - 22 -1.3773335180e+02 4.5238964738e+00 8.6800684409e+03 8.6930000000e+03 5.2343750000e-01 -1.3782952722e+02 9.7264215692e-01 9.8458529852e-01 - 23 -1.3777934712e+02 4.2366471969e+00 8.6633691172e+03 8.6690000000e+03 5.0781250000e-01 -1.3778994718e+02 9.7299948948e-01 9.8708040143e-01 - 24 -1.3773765290e+02 4.5060194699e+00 8.6618903502e+03 8.6750000000e+03 4.9218750000e-01 -1.3783663438e+02 9.7290431232e-01 9.8547550432e-01 - 25 -1.3777331734e+02 4.5386084703e+00 8.6620993141e+03 8.6680000000e+03 5.3906250000e-01 -1.3779413291e+02 9.7271968156e-01 9.8454083987e-01 - 26 -1.3778155490e+02 4.6766275569e+00 8.6464839022e+03 8.6550000000e+03 6.0937500000e-01 -1.3782829646e+02 9.7285666622e-01 9.8613518198e-01 - 27 -1.3779146725e+02 4.6407288764e+00 8.6396683674e+03 8.6480000000e+03 5.0781250000e-01 -1.3783572491e+02 9.7264353457e-01 9.8670212766e-01 - 28 -1.3778381478e+02 4.3225971771e+00 8.6274533517e+03 8.6370000000e+03 4.8437500000e-01 -1.3784436448e+02 9.7284275500e-01 9.8552738219e-01 - 29 -1.3778186907e+02 4.5137271684e+00 8.6093177134e+03 8.6180000000e+03 5.1562500000e-01 -1.3783450975e+02 9.7249942281e-01 9.8735205384e-01 - 30 -1.3776449179e+02 4.4231831990e+00 8.6054749339e+03 8.6160000000e+03 5.2343750000e-01 -1.3783233194e+02 9.7221185365e-01 9.8653667595e-01 - 31 -1.3778152124e+02 4.5539010264e+00 8.6063594875e+03 8.6130000000e+03 5.1562500000e-01 -1.3781460641e+02 9.7274848997e-01 9.8641588297e-01 - 32 -1.3778588519e+02 4.4764112008e+00 8.6066493424e+03 8.6150000000e+03 4.7656250000e-01 -1.3783186804e+02 9.7331555379e-01 9.8595473012e-01 - 33 -1.3777112655e+02 4.2899425859e+00 8.6037541976e+03 8.6130000000e+03 4.8437500000e-01 -1.3783599982e+02 9.7259384147e-01 9.8629977940e-01 - 34 -1.3772000257e+02 4.4240815436e+00 8.6135294899e+03 8.6260000000e+03 5.6250000000e-01 -1.3782274938e+02 9.7329349119e-01 9.8597264085e-01 - 35 -1.3779877685e+02 4.5227629689e+00 8.6130520752e+03 8.6150000000e+03 5.3125000000e-01 -1.3777034937e+02 9.7290406301e-01 9.8502611724e-01 - 36 -1.3778352023e+02 4.3444006317e+00 8.6026780826e+03 8.6120000000e+03 5.2343750000e-01 -1.3784877536e+02 9.7280032671e-01 9.8502090107e-01 - 37 -1.3776473812e+02 4.5247458151e+00 8.5582119365e+03 8.5680000000e+03 4.5312500000e-01 -1.3782839650e+02 9.7333348841e-01 9.8436041083e-01 - 38 -1.3776412647e+02 4.6736907438e+00 8.5462875210e+03 8.5530000000e+03 5.4687500000e-01 -1.3780786215e+02 9.7235946513e-01 9.8690517947e-01 - 39 -1.3776858474e+02 4.4339646710e+00 8.5457515959e+03 8.5530000000e+03 4.7656250000e-01 -1.3780725050e+02 9.7307632165e-01 9.8561908102e-01 - 40 -1.3775687433e+02 4.3261090722e+00 8.5235754908e+03 8.5310000000e+03 5.1562500000e-01 -1.3780913326e+02 9.7239354666e-01 9.8640253194e-01 - 41 -1.3772926464e+02 4.3633069396e+00 8.5252807148e+03 8.5340000000e+03 4.8437500000e-01 -1.3779777445e+02 9.7293085945e-01 9.8476681509e-01 - 42 -1.3780221861e+02 4.4340298637e+00 8.5059071132e+03 8.5060000000e+03 5.3125000000e-01 -1.3776687837e+02 9.7254016968e-01 9.8648013167e-01 - 43 -1.3776067707e+02 4.3121854638e+00 8.4831336645e+03 8.4930000000e+03 4.9218750000e-01 -1.3783830283e+02 9.7254112034e-01 9.8669492523e-01 - 44 -1.3776518479e+02 4.4325281879e+00 8.4771570649e+03 8.4830000000e+03 4.7656250000e-01 -1.3779558316e+02 9.7201882833e-01 9.8762230343e-01 - 45 -1.3777034652e+02 4.5356906851e+00 8.4830464263e+03 8.4890000000e+03 5.5468750000e-01 -1.3780079793e+02 9.7257745657e-01 9.8527506184e-01 - 46 -1.3780822402e+02 4.4788331218e+00 8.4782677314e+03 8.4810000000e+03 5.0000000000e-01 -1.3780501682e+02 9.7224941931e-01 9.8502535078e-01 - 47 -1.3783230977e+02 4.6175539353e+00 8.4522126830e+03 8.4560000000e+03 5.6250000000e-01 -1.3783994220e+02 9.7249586282e-01 9.8817407758e-01 - 48 -1.3778515660e+02 4.6579110719e+00 8.4559336503e+03 8.4660000000e+03 5.0000000000e-01 -1.3786520984e+02 9.7260990601e-01 9.8381762343e-01 - 49 -1.3780653770e+02 4.4229185340e+00 8.4262652189e+03 8.4290000000e+03 5.0000000000e-01 -1.3781367667e+02 9.7265436587e-01 9.8944121485e-01 - 50 -1.3779136523e+02 4.6625744793e+00 8.4322518613e+03 8.4390000000e+03 4.6875000000e-01 -1.3783624345e+02 9.7202239246e-01 9.8743927006e-01 - 51 -1.3778929160e+02 4.4592027735e+00 8.4389560142e+03 8.4440000000e+03 4.4531250000e-01 -1.3782166329e+02 9.7212345612e-01 9.8649928944e-01 - 52 -1.3776737864e+02 4.6272681125e+00 8.4217876542e+03 8.4290000000e+03 4.5312500000e-01 -1.3781781167e+02 9.7219730829e-01 9.8540752165e-01 - 53 -1.3781001420e+02 4.5266721825e+00 8.4199466112e+03 8.4210000000e+03 5.1562500000e-01 -1.3779494916e+02 9.7292621870e-01 9.8658116613e-01 - 54 -1.3779775004e+02 4.4750795254e+00 8.4281408679e+03 8.4340000000e+03 5.7812500000e-01 -1.3783912728e+02 9.7247133363e-01 9.8529760493e-01 - 55 -1.3780327083e+02 4.6727054909e+00 8.4380427487e+03 8.4420000000e+03 5.1562500000e-01 -1.3782781122e+02 9.7246519390e-01 9.8744373371e-01 - 56 -1.3783886415e+02 4.6999309510e+00 8.4514990781e+03 8.4540000000e+03 5.2343750000e-01 -1.3783475246e+02 9.7311542314e-01 9.8391294062e-01 - 57 -1.3780725618e+02 4.3632700328e+00 8.4170613739e+03 8.4240000000e+03 5.7031250000e-01 -1.3786679086e+02 9.7218482054e-01 9.8694207028e-01 - 58 -1.3781717429e+02 4.8254652170e+00 8.4189920084e+03 8.4230000000e+03 5.0781250000e-01 -1.3783506417e+02 9.7237824887e-01 9.8599073964e-01 - 59 -1.3779360875e+02 4.3100079460e+00 8.4188898564e+03 8.4250000000e+03 5.0781250000e-01 -1.3784521969e+02 9.7283123285e-01 9.8492581602e-01 - 60 -1.3778989721e+02 4.4608191925e+00 8.4085242348e+03 8.4130000000e+03 5.3125000000e-01 -1.3782022881e+02 9.7258228763e-01 9.8763817901e-01 - 61 -1.3777817572e+02 4.4300507269e+00 8.4144352649e+03 8.4200000000e+03 4.3750000000e-01 -1.3781734897e+02 9.7265429830e-01 9.8467933492e-01 - 62 -1.3780287384e+02 9.5683992635e+00 8.3870744608e+03 8.3910000000e+03 5.5468750000e-01 -1.3780217735e+02 9.7326381783e-01 9.8653319032e-01 - 63 -1.3778713095e+02 4.4979401657e+00 8.3874826503e+03 8.3950000000e+03 4.9218750000e-01 -1.3782735206e+02 9.7233197945e-01 9.8522930316e-01 - 64 -1.3781029799e+02 5.9803229018e+00 8.3782640116e+03 8.3810000000e+03 4.9218750000e-01 -1.3780994012e+02 9.7249919350e-01 9.8413077198e-01 - 65 -1.3779091312e+02 4.4464430748e+00 8.3720940564e+03 8.3780000000e+03 5.4687500000e-01 -1.3783274914e+02 9.7337091426e-01 9.8651229410e-01 - 66 -1.3780976222e+02 4.5396061210e+00 8.3650534630e+03 8.3670000000e+03 5.0781250000e-01 -1.3781205045e+02 9.7238044285e-01 9.8529939046e-01 - 67 -1.3780386434e+02 4.4846591073e+00 8.3554683680e+03 8.3590000000e+03 5.0781250000e-01 -1.3782994295e+02 9.7294258808e-01 9.8540495275e-01 - 68 -1.3779686094e+02 4.4479875985e+00 8.3575020394e+03 8.3610000000e+03 3.9843750000e-01 -1.3782428431e+02 9.7273357353e-01 9.8780050233e-01 - 69 -1.3778389279e+02 4.3804165754e+00 8.3681396358e+03 8.3730000000e+03 4.5312500000e-01 -1.3781871512e+02 9.7316144978e-01 9.8745969187e-01 - 70 -1.3783230767e+02 4.5589897334e+00 8.3807791172e+03 8.3810000000e+03 3.9843750000e-01 -1.3780670196e+02 9.7287586290e-01 9.8425008949e-01 - 71 -1.3778597251e+02 4.2821945180e+00 8.3493348358e+03 8.3560000000e+03 4.8437500000e-01 -1.3785212945e+02 9.7307523318e-01 9.8575873624e-01 - 72 -1.3780560895e+02 4.4113804480e+00 8.3342640104e+03 8.3360000000e+03 5.0000000000e-01 -1.3780339793e+02 9.7342516491e-01 9.8728406910e-01 - 73 -1.3778629918e+02 4.3736540242e+00 8.3472478541e+03 8.3520000000e+03 4.6093750000e-01 -1.3782495191e+02 9.7331955906e-01 9.8611111111e-01 - 74 -1.3779249138e+02 4.3037602960e+00 8.3486077509e+03 8.3510000000e+03 5.0000000000e-01 -1.3780552240e+02 9.7244750434e-01 9.8515147886e-01 - 75 -1.3780724318e+02 4.4729489185e+00 8.3289377849e+03 8.3300000000e+03 5.0000000000e-01 -1.3780919677e+02 9.7259792071e-01 9.8703481393e-01 - 76 -1.3781508471e+02 4.4282541618e+00 8.3168129541e+03 8.3190000000e+03 4.5312500000e-01 -1.3782262716e+02 9.7249875219e-01 9.8617622310e-01 - 77 -1.3778105440e+02 4.4192533398e+00 8.3044531723e+03 8.3100000000e+03 3.9843750000e-01 -1.3782938625e+02 9.7287813024e-01 9.8580024067e-01 - 78 -1.3784438950e+02 4.6414823921e+00 8.3051145651e+03 8.3020000000e+03 5.0781250000e-01 -1.3779439278e+02 9.7316296468e-01 9.8530474584e-01 - 79 -1.3783511568e+02 4.3270962392e+00 8.2856518706e+03 8.2880000000e+03 4.9218750000e-01 -1.3785604011e+02 9.7245723425e-01 9.8588320463e-01 - 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1823 -1.3776957409e+02 4.6260293307e+00 8.1113140263e+03 8.1160000000e+03 4.2968750000e-01 -1.3780631252e+02 9.7220014243e-01 9.8730901922e-01 - 1824 -1.3779352955e+02 4.4081563189e+00 8.0988226778e+03 8.1030000000e+03 5.0000000000e-01 -1.3780469612e+02 9.7252645294e-01 9.8753548069e-01 - 1825 -1.3779106735e+02 4.2984756697e+00 8.1080302347e+03 8.1100000000e+03 4.7656250000e-01 -1.3780553293e+02 9.7304750393e-01 9.8618988903e-01 - 1826 -1.3780893891e+02 4.4710197388e+00 8.0961825910e+03 8.0970000000e+03 4.8437500000e-01 -1.3780391590e+02 9.7223598590e-01 9.8567370631e-01 - 1827 -1.3777897453e+02 4.6415522308e+00 8.0952462305e+03 8.0960000000e+03 4.7656250000e-01 -1.3780377820e+02 9.7251923361e-01 9.8752470356e-01 - 1828 -1.3778954186e+02 4.6977066479e+00 8.1160112595e+03 8.1200000000e+03 5.0781250000e-01 -1.3780673440e+02 9.7327957256e-01 9.8312807882e-01 - 1829 -1.3782529035e+02 4.5196533445e+00 8.0897819451e+03 8.0890000000e+03 5.1562500000e-01 -1.3780288820e+02 9.7238453007e-01 9.8565953764e-01 - 1830 -1.3779428978e+02 4.4175759715e+00 8.0945951471e+03 8.0930000000e+03 5.3125000000e-01 -1.3780336755e+02 9.7251209771e-01 9.8838502409e-01 - 1831 -1.3779962221e+02 4.5319718189e+00 8.0951315833e+03 8.0970000000e+03 4.6093750000e-01 -1.3780386732e+02 9.7205050241e-01 9.8802025442e-01 - 1832 -1.3783216716e+02 4.3509276786e+00 8.1256491792e+03 8.1240000000e+03 4.9218750000e-01 -1.3780718408e+02 9.7159076710e-01 9.8301329394e-01 - 1833 -1.3782417566e+02 4.4783204768e+00 8.0954160846e+03 8.0910000000e+03 5.5468750000e-01 -1.3780310460e+02 9.7261518073e-01 9.8640464714e-01 - 1834 -1.3780209157e+02 4.4801721652e+00 8.0811344471e+03 8.0790000000e+03 5.1562500000e-01 -1.3780162997e+02 9.7300532655e-01 9.8588934274e-01 - 1835 -1.3781351823e+02 4.6541348329e+00 8.0686814467e+03 8.0680000000e+03 4.9218750000e-01 -1.3780027248e+02 9.7323489258e-01 9.8983639068e-01 - 1836 -1.3779522224e+02 4.3324112655e+00 8.0907811658e+03 8.0910000000e+03 4.2968750000e-01 -1.3780311145e+02 9.7256145805e-01 9.8726980596e-01 - 1837 -1.3779301285e+02 4.4274847342e+00 8.0996627413e+03 8.1010000000e+03 4.7656250000e-01 -1.3780434548e+02 9.7260003942e-01 9.8642142945e-01 - 1838 -1.3775348002e+02 4.6671054695e+00 8.0833384848e+03 8.0880000000e+03 4.6875000000e-01 -1.3780272778e+02 9.7297290429e-01 9.8541048467e-01 - 1839 -1.3780304436e+02 4.8362978440e+00 8.0636662269e+03 8.0670000000e+03 5.3125000000e-01 -1.3780011503e+02 9.7279099542e-01 9.8710797075e-01 - 1840 -1.3777827905e+02 4.3332955877e+00 8.0710574270e+03 8.0730000000e+03 4.6093750000e-01 -1.3780082288e+02 9.7278414378e-01 9.8736529171e-01 - 1841 -1.3780512263e+02 4.6330787129e+00 8.0699383621e+03 8.0720000000e+03 4.5312500000e-01 -1.3780069188e+02 9.7271927298e-01 9.8897423191e-01 - 1842 -1.3781688806e+02 4.3583312915e+00 8.0878777894e+03 8.0870000000e+03 5.1562500000e-01 -1.3780252709e+02 9.7302275174e-01 9.8775813033e-01 - 1843 -1.3780502491e+02 4.9660501710e+00 8.0857905590e+03 8.0850000000e+03 4.4531250000e-01 -1.3780227384e+02 9.7314411205e-01 9.8763141620e-01 - 1844 -1.3777983286e+02 4.4007499305e+00 8.0878710138e+03 8.0890000000e+03 4.6875000000e-01 -1.3780276930e+02 9.7242669639e-01 9.8627766102e-01 - 1845 -1.3781802853e+02 4.9461152760e+00 8.0702649161e+03 8.0710000000e+03 4.6875000000e-01 -1.3780053562e+02 9.7235537665e-01 9.8587535621e-01 - 1846 -1.3782720928e+02 4.5844110077e+00 8.0787703871e+03 8.0750000000e+03 5.0781250000e-01 -1.3780101071e+02 9.7326224274e-01 9.8860681115e-01 - 1847 -1.3782536637e+02 4.4651170168e+00 8.1009473170e+03 8.0980000000e+03 5.0000000000e-01 -1.3780385647e+02 9.7241258344e-01 9.8802173376e-01 - 1848 -1.3782299390e+02 4.5017391663e+00 8.1137144871e+03 8.1110000000e+03 4.8437500000e-01 -1.3780546727e+02 9.7335505181e-01 9.8520527678e-01 - 1849 -1.3780037987e+02 4.6142333620e+00 8.0929854922e+03 8.0920000000e+03 5.0781250000e-01 -1.3780312772e+02 9.7218808194e-01 9.8578843302e-01 - 1850 -1.3780828662e+02 4.2527984287e+00 8.0945191190e+03 8.0940000000e+03 4.3750000000e-01 -1.3780337919e+02 9.7284860464e-01 9.8739807265e-01 - 1851 -1.3785885516e+02 4.5564369373e+00 8.1181147803e+03 8.1140000000e+03 5.4687500000e-01 -1.3780583852e+02 9.7297999700e-01 9.8829184126e-01 - 1852 -1.3783449888e+02 4.8754572492e+00 8.1288756804e+03 8.1230000000e+03 5.1562500000e-01 -1.3780694303e+02 9.7237518857e-01 9.8941277853e-01 - 1853 -1.3779879771e+02 4.4302169022e+00 8.1544192603e+03 8.1540000000e+03 4.9218750000e-01 -1.3781077688e+02 9.7221054519e-01 9.8491537896e-01 - 1854 -1.3780433597e+02 4.6437855244e+00 8.1326359664e+03 8.1340000000e+03 5.7031250000e-01 -1.3780833196e+02 9.7274484555e-01 9.8524711089e-01 - 1855 -1.3781312290e+02 4.2508066385e+00 8.1116750057e+03 8.1110000000e+03 5.1562500000e-01 -1.3780549084e+02 9.7246174084e-01 9.8668474911e-01 - 1856 -1.3784553612e+02 4.4513163636e+00 8.1405592048e+03 8.1370000000e+03 5.2343750000e-01 -1.3780868492e+02 9.7297307829e-01 9.8734177215e-01 - 1857 -1.3783363803e+02 4.4142199598e+00 8.1483281993e+03 8.1430000000e+03 5.2343750000e-01 -1.3780942071e+02 9.7239888463e-01 9.8747390397e-01 - 1858 -1.3783607804e+02 4.5353254790e+00 8.1553518896e+03 8.1520000000e+03 4.1406250000e-01 -1.3781054247e+02 9.7231038187e-01 9.8650637880e-01 - 1859 -1.3779399798e+02 4.6312418130e+00 8.1516598677e+03 8.1510000000e+03 4.5312500000e-01 -1.3781043014e+02 9.7400131982e-01 9.8760888235e-01 - 1860 -1.3784086039e+02 4.6059186371e+00 8.1575515164e+03 8.1570000000e+03 4.8437500000e-01 -1.3781117770e+02 9.7267538650e-01 9.8810837318e-01 - 1861 -1.3782892078e+02 4.4103160000e+00 8.1722244847e+03 8.1690000000e+03 5.3125000000e-01 -1.3781263556e+02 9.7316443743e-01 9.8739135757e-01 - 1862 -1.3784152602e+02 4.8387400686e+00 8.1697338782e+03 8.1670000000e+03 4.8437500000e-01 -1.3781240513e+02 9.7287023395e-01 9.8640871801e-01 - 1863 -1.3785065177e+02 4.5194889555e+00 8.1623459432e+03 8.1570000000e+03 4.6093750000e-01 -1.3781118757e+02 9.7299384892e-01 9.9006987863e-01 - 1864 -1.3781278248e+02 4.4123104730e+00 8.1929087353e+03 8.1910000000e+03 4.8437500000e-01 -1.3781536188e+02 9.7306629951e-01 9.8718105237e-01 - 1865 -1.3785923434e+02 4.3202447446e+00 8.2123222800e+03 8.2090000000e+03 5.4687500000e-01 -1.3781757693e+02 9.7271438263e-01 9.8562553295e-01 - 1866 -1.3781211567e+02 4.5823751023e+00 8.2155912339e+03 8.2120000000e+03 4.5312500000e-01 -1.3781794077e+02 9.7233835187e-01 9.8818801754e-01 - 1867 -1.3780774656e+02 4.4724015327e+00 8.2426120792e+03 8.2440000000e+03 5.1562500000e-01 -1.3782185468e+02 9.7296925377e-01 9.8435225619e-01 - 1868 -1.3780708020e+02 4.3321848453e+00 8.2190214881e+03 8.2210000000e+03 5.5468750000e-01 -1.3781905895e+02 9.7258846852e-01 9.8491667680e-01 - 1869 -1.3783099559e+02 4.8834329240e+00 8.2056993709e+03 8.2060000000e+03 5.2343750000e-01 -1.3781722829e+02 9.7235332559e-01 9.8513282964e-01 - 1870 -1.3781089209e+02 4.3081946835e+00 8.1744617593e+03 8.1740000000e+03 5.2343750000e-01 -1.3781331631e+02 9.7229299056e-01 9.8617567898e-01 - 1871 -1.3781309513e+02 4.4317822935e+00 8.1678330584e+03 8.1680000000e+03 4.8437500000e-01 -1.3781259075e+02 9.7324102402e-01 9.8530852106e-01 - 1872 -1.3780335504e+02 4.4208084511e+00 8.1488755664e+03 8.1490000000e+03 4.2968750000e-01 -1.3781025927e+02 9.7271946050e-01 9.8331083569e-01 - 1873 -1.3779777344e+02 4.3074770476e+00 8.1118707392e+03 8.1120000000e+03 5.2343750000e-01 -1.3780570713e+02 9.7304536388e-01 9.8594674556e-01 - 1874 -1.3780676855e+02 4.3428610285e+00 8.0924804394e+03 8.0930000000e+03 4.6875000000e-01 -1.3780335532e+02 9.7332919375e-01 9.8554306191e-01 - 1875 -1.3780864629e+02 4.6719486824e+00 8.0829239476e+03 8.0820000000e+03 5.0781250000e-01 -1.3780198520e+02 9.7301054516e-01 9.8725562979e-01 - 1876 -1.3778620526e+02 4.4281961980e+00 8.0975877721e+03 8.0990000000e+03 4.3750000000e-01 -1.3780408151e+02 9.7320960400e-01 9.8728238054e-01 - 1877 -1.3781485381e+02 4.3959194017e+00 8.1076471724e+03 8.1080000000e+03 5.1562500000e-01 -1.3780518828e+02 9.7312894529e-01 9.8680315738e-01 - 1878 -1.3780264753e+02 4.4815937122e+00 8.1044970027e+03 8.1040000000e+03 4.4531250000e-01 -1.3780467835e+02 9.7291998508e-01 9.8877097730e-01 - 1879 -1.3780772435e+02 4.5875080159e+00 8.1388919521e+03 8.1390000000e+03 5.7031250000e-01 -1.3780898755e+02 9.7294620662e-01 9.8685342180e-01 - 1880 -1.3778918119e+02 4.4426796249e+00 8.1294954712e+03 8.1310000000e+03 5.6250000000e-01 -1.3780799694e+02 9.7277196446e-01 9.8696347313e-01 - 1881 -1.3779678171e+02 4.3848729488e+00 8.1380210999e+03 8.1410000000e+03 5.5468750000e-01 -1.3780922170e+02 9.7228908811e-01 9.8538263113e-01 - 1882 -1.3779062625e+02 4.7918698407e+00 8.1157891583e+03 8.1180000000e+03 4.7656250000e-01 -1.3780637774e+02 9.7281298327e-01 9.8583394925e-01 - 1883 -1.3778386948e+02 4.5381253802e+00 8.0979451602e+03 8.1010000000e+03 5.0781250000e-01 -1.3780427096e+02 9.7258718178e-01 9.8728552031e-01 - 1884 -1.3780109324e+02 4.3997701076e+00 8.1196072197e+03 8.1220000000e+03 5.5468750000e-01 -1.3780684597e+02 9.7251997555e-01 9.8460970204e-01 - 1885 -1.3781635298e+02 4.5027089339e+00 8.0928714472e+03 8.0920000000e+03 4.6093750000e-01 -1.3780312778e+02 9.7221900018e-01 9.8603559071e-01 - 1886 -1.3782229161e+02 4.4159281244e+00 8.1015449326e+03 8.0990000000e+03 5.3125000000e-01 -1.3780398444e+02 9.7283006974e-01 9.8641807631e-01 - 1887 -1.3779491176e+02 4.6275658113e+00 8.1094615028e+03 8.1090000000e+03 5.1562500000e-01 -1.3780521893e+02 9.7246793760e-01 9.8680478481e-01 - 1888 -1.3783350795e+02 4.3377597149e+00 8.1005665505e+03 8.0990000000e+03 4.0625000000e-01 -1.3780398883e+02 9.7318345660e-01 9.8592418817e-01 - 1889 -1.3781723129e+02 4.5333431603e+00 8.0885877707e+03 8.0850000000e+03 5.0781250000e-01 -1.3780224727e+02 9.7285155580e-01 9.8540507112e-01 - 1890 -1.3779552843e+02 4.4203641066e+00 8.0796872219e+03 8.0790000000e+03 4.6875000000e-01 -1.3780151500e+02 9.7276181377e-01 9.8638445352e-01 - 1891 -1.3779654108e+02 4.3087636408e+00 8.0638280862e+03 8.0650000000e+03 5.5468750000e-01 -1.3779978163e+02 9.7346164975e-01 9.8636081835e-01 - 1892 -1.3778989050e+02 4.4492504695e+00 8.0635878872e+03 8.0650000000e+03 4.5312500000e-01 -1.3779977053e+02 9.7187868674e-01 9.8437693738e-01 - 1893 -1.3777058838e+02 4.5657243296e+00 8.0486245007e+03 8.0510000000e+03 5.3125000000e-01 -1.3779802261e+02 9.7211781519e-01 9.8497081108e-01 - 1894 -1.3778863664e+02 4.5348781253e+00 8.0309518697e+03 8.0330000000e+03 5.0000000000e-01 -1.3779577015e+02 9.7260739481e-01 9.8692891821e-01 - 1895 -1.3782529380e+02 4.3776719246e+00 8.0388358227e+03 8.0370000000e+03 4.6875000000e-01 -1.3779624303e+02 9.7302258928e-01 9.8594002737e-01 - 1896 -1.3785614694e+02 4.4232460150e+00 8.0532383592e+03 8.0460000000e+03 5.3125000000e-01 -1.3779734735e+02 9.7281592053e-01 9.8794432016e-01 - 1897 -1.3784912640e+02 4.6328379336e+00 8.0655696360e+03 8.0580000000e+03 5.2343750000e-01 -1.3779884321e+02 9.7232717096e-01 9.8920327625e-01 - 1898 -1.3784361823e+02 4.3160914051e+00 8.0827510181e+03 8.0760000000e+03 4.2968750000e-01 -1.3780109722e+02 9.7318381190e-01 9.8811292719e-01 - 1899 -1.3777437097e+02 4.4623480172e+00 8.0866868917e+03 8.0860000000e+03 4.3750000000e-01 -1.3780235346e+02 9.7222567493e-01 9.8639624042e-01 - 1900 -1.3777423530e+02 4.3052735078e+00 8.0716870390e+03 8.0760000000e+03 4.2968750000e-01 -1.3780113168e+02 9.7276199937e-01 9.8699851412e-01 - 1901 -1.3781213263e+02 4.8253614948e+00 8.0711391425e+03 8.0730000000e+03 4.8437500000e-01 -1.3780073736e+02 9.7252756638e-01 9.8810850985e-01 - 1902 -1.3780947816e+02 4.6640865195e+00 8.0755809887e+03 8.0750000000e+03 5.0000000000e-01 -1.3780096224e+02 9.7242323985e-01 9.8637770898e-01 - 1903 -1.3780796319e+02 4.5199656357e+00 8.0698601059e+03 8.0680000000e+03 4.5312500000e-01 -1.3780009321e+02 9.7224513685e-01 9.8735746158e-01 - 1904 -1.3782038874e+02 4.5552228067e+00 8.0786959726e+03 8.0770000000e+03 5.1562500000e-01 -1.3780120485e+02 9.7228936527e-01 9.8650489043e-01 - 1905 -1.3779606913e+02 4.8163984881e+00 8.0791646874e+03 8.0780000000e+03 5.1562500000e-01 -1.3780132457e+02 9.7245309619e-01 9.8663035405e-01 - 1906 -1.3780008476e+02 4.5032958689e+00 8.0729763125e+03 8.0730000000e+03 4.6093750000e-01 -1.3780070821e+02 9.7233169379e-01 9.8451628886e-01 - 1907 -1.3781661514e+02 4.5350743094e+00 8.0679237470e+03 8.0660000000e+03 5.2343750000e-01 -1.3779983008e+02 9.7263464133e-01 9.8251921646e-01 - 1908 -1.3784591957e+02 4.7090647885e+00 8.0371478187e+03 8.0310000000e+03 5.0000000000e-01 -1.3779547300e+02 9.7237340734e-01 9.8866890798e-01 - 1909 -1.3779709031e+02 4.3720157133e+00 8.0362989537e+03 8.0330000000e+03 4.6093750000e-01 -1.3779572272e+02 9.7296054496e-01 9.8481264783e-01 - 1910 -1.3782212488e+02 4.4439184978e+00 8.0221459182e+03 8.0190000000e+03 4.8437500000e-01 -1.3779399529e+02 9.7248940472e-01 9.8777902482e-01 - 1911 -1.3780365910e+02 4.3109149731e+00 8.0248530404e+03 8.0220000000e+03 4.7656250000e-01 -1.3779435926e+02 9.7302437473e-01 9.8504113687e-01 - 1912 -1.3781603074e+02 4.4124903435e+00 7.9937844876e+03 7.9910000000e+03 5.2343750000e-01 -1.3779049115e+02 9.7310597320e-01 9.8736078088e-01 - 1913 -1.3777734189e+02 4.3992188330e+00 7.9903495966e+03 7.9900000000e+03 4.3750000000e-01 -1.3779035956e+02 9.7254579844e-01 9.8573216521e-01 - 1914 -1.3780317645e+02 4.5502692485e+00 7.9982913996e+03 7.9980000000e+03 5.7031250000e-01 -1.3779136070e+02 9.7270626220e-01 9.8687171793e-01 - 1915 -1.3780476400e+02 4.2835279235e+00 8.0146641149e+03 8.0130000000e+03 5.0781250000e-01 -1.3779321348e+02 9.7223707172e-01 9.8814426557e-01 - 1916 -1.3778586293e+02 4.5822418156e+00 8.0385636195e+03 8.0390000000e+03 4.5312500000e-01 -1.3779644628e+02 9.7313862848e-01 9.8656549322e-01 - 1917 -1.3781579751e+02 5.1206415909e+00 8.0524559184e+03 8.0520000000e+03 4.5312500000e-01 -1.3779805629e+02 9.7309580816e-01 9.8733233979e-01 - 1918 -1.3780651226e+02 5.4904732421e+00 8.0604170685e+03 8.0600000000e+03 4.8437500000e-01 -1.3779903315e+02 9.7315904436e-01 9.8771712159e-01 - 1919 -1.3779614660e+02 4.7779212401e+00 8.0708727276e+03 8.0710000000e+03 5.2343750000e-01 -1.3780039727e+02 9.7274083861e-01 9.8723826044e-01 - 1920 -1.3780839144e+02 4.7550059737e+00 8.0754723313e+03 8.0750000000e+03 4.6093750000e-01 -1.3780088793e+02 9.7295653792e-01 9.8526315789e-01 - 1921 -1.3778934134e+02 4.5444439658e+00 8.0841075628e+03 8.0840000000e+03 4.1406250000e-01 -1.3780199136e+02 9.7309801359e-01 9.8602177140e-01 - 1922 -1.3782253007e+02 4.5267800658e+00 8.0644537414e+03 8.0640000000e+03 4.9218750000e-01 -1.3779951050e+02 9.7299659191e-01 9.8586309524e-01 - 1923 -1.3782772408e+02 4.5060085399e+00 8.0642100035e+03 8.0600000000e+03 4.6093750000e-01 -1.3779900013e+02 9.7290024028e-01 9.8759305211e-01 - 1924 -1.3782095685e+02 4.4915904277e+00 8.0745320174e+03 8.0710000000e+03 4.6093750000e-01 -1.3780036796e+02 9.7259293897e-01 9.8649485813e-01 - 1925 -1.3783673436e+02 4.9125338970e+00 8.0652584444e+03 8.0610000000e+03 4.0625000000e-01 -1.3779913502e+02 9.7282852237e-01 9.8796675350e-01 - 1926 -1.3779647010e+02 4.4760648336e+00 8.0675480806e+03 8.0650000000e+03 4.2968750000e-01 -1.3779963424e+02 9.7332191138e-01 9.8698078115e-01 - 1927 -1.3781481938e+02 4.6121117049e+00 8.0675804560e+03 8.0670000000e+03 4.5312500000e-01 -1.3779989395e+02 9.7357494969e-01 9.8549646709e-01 - 1928 -1.3781076920e+02 4.4706674602e+00 8.0616363522e+03 8.0590000000e+03 4.6875000000e-01 -1.3779889147e+02 9.7308678858e-01 9.8597840923e-01 - 1929 -1.3780219823e+02 4.6022454956e+00 8.0594196424e+03 8.0580000000e+03 5.0781250000e-01 -1.3779876714e+02 9.7331064342e-01 9.8783817324e-01 - 1930 -1.3781235353e+02 4.3698850779e+00 8.0691997677e+03 8.0680000000e+03 4.4531250000e-01 -1.3780000492e+02 9.7293737276e-01 9.8772930094e-01 - 1931 -1.3779437040e+02 4.5177132862e+00 8.0867945148e+03 8.0870000000e+03 5.3906250000e-01 -1.3780235000e+02 9.7309794595e-01 9.8540868060e-01 - 1932 -1.3783316484e+02 4.4666806304e+00 8.0809489655e+03 8.0790000000e+03 4.3750000000e-01 -1.3780135869e+02 9.7298960660e-01 9.8626067583e-01 - 1933 -1.3782051066e+02 4.2886847701e+00 8.0818794685e+03 8.0780000000e+03 5.4687500000e-01 -1.3780122351e+02 9.7272949393e-01 9.8823966328e-01 - 1934 -1.3781870942e+02 4.3901534802e+00 8.0915376243e+03 8.0890000000e+03 4.8437500000e-01 -1.3780259409e+02 9.7269648545e-01 9.8491778959e-01 - 1935 -1.3779465472e+02 4.3768316777e+00 8.0791231466e+03 8.0780000000e+03 5.4687500000e-01 -1.3780123616e+02 9.7350711177e-01 9.8811587026e-01 - 1936 -1.3780785796e+02 4.8201903956e+00 8.0876379676e+03 8.0880000000e+03 4.9218750000e-01 -1.3780247521e+02 9.7345557456e-01 9.8405044510e-01 - 1937 -1.3781065490e+02 4.4316669474e+00 8.0630148298e+03 8.0610000000e+03 5.5468750000e-01 -1.3779912013e+02 9.7288635822e-01 9.8622999628e-01 - 1938 -1.3781782643e+02 4.8246981372e+00 8.0546921378e+03 8.0520000000e+03 4.5312500000e-01 -1.3779799900e+02 9.7262812635e-01 9.8720814704e-01 - 1939 -1.3781641606e+02 4.6234500518e+00 8.0851193460e+03 8.0820000000e+03 5.7812500000e-01 -1.3780171537e+02 9.7271482823e-01 9.8564711705e-01 - 1940 -1.3781531131e+02 4.3900310275e+00 8.0815516022e+03 8.0790000000e+03 5.7031250000e-01 -1.3780134552e+02 9.7243586076e-01 9.8737467508e-01 - 1941 -1.3781317884e+02 4.5966639902e+00 8.0924494837e+03 8.0910000000e+03 4.9218750000e-01 -1.3780283039e+02 9.7261193115e-01 9.8751699419e-01 - 1942 -1.3782238769e+02 4.3958126621e+00 8.0940500136e+03 8.0920000000e+03 4.6875000000e-01 -1.3780295401e+02 9.7318478686e-01 9.8751853683e-01 - 1943 -1.3781772111e+02 4.5075790121e+00 8.0995513090e+03 8.0970000000e+03 4.8437500000e-01 -1.3780357060e+02 9.7269876401e-01 9.8839076201e-01 - 1944 -1.3782281997e+02 4.2340619280e+00 8.1105106726e+03 8.1080000000e+03 4.6093750000e-01 -1.3780493209e+02 9.7246515330e-01 9.8643315244e-01 - 1945 -1.3780514700e+02 4.5878603735e+00 8.1239113925e+03 8.1230000000e+03 4.8437500000e-01 -1.3780678175e+02 9.7357408212e-01 9.8670441955e-01 - 1946 -1.3782927438e+02 4.2595044758e+00 8.1182854942e+03 8.1170000000e+03 5.1562500000e-01 -1.3780604694e+02 9.7250438579e-01 9.8644819515e-01 - 1947 -1.3782478443e+02 4.3714836798e+00 8.1201413254e+03 8.1170000000e+03 4.2968750000e-01 -1.3780604147e+02 9.7238087387e-01 9.8792657386e-01 - 1948 -1.3782766626e+02 4.4195433689e+00 8.1448496262e+03 8.1420000000e+03 5.7031250000e-01 -1.3780912429e+02 9.7264177140e-01 9.8513878654e-01 - 1949 -1.3780448565e+02 4.2650530422e+00 8.1333905799e+03 8.1320000000e+03 4.8437500000e-01 -1.3780790049e+02 9.7315203540e-01 9.8524348254e-01 - 1950 -1.3778250746e+02 4.8063372765e+00 8.1306978620e+03 8.1320000000e+03 5.3125000000e-01 -1.3780790720e+02 9.7316087690e-01 9.8659616331e-01 - 1951 -1.3779932607e+02 4.5654801439e+00 8.1410779973e+03 8.1430000000e+03 4.6875000000e-01 -1.3780925315e+02 9.7218440639e-01 9.8563183102e-01 - 1952 -1.3779628476e+02 4.3841699708e+00 8.1378625596e+03 8.1390000000e+03 5.4687500000e-01 -1.3780874413e+02 9.7247789084e-01 9.8562476963e-01 - 1953 -1.3782881138e+02 4.4073651706e+00 8.1515434814e+03 8.1510000000e+03 5.3125000000e-01 -1.3781020884e+02 9.7307383627e-01 9.8576861735e-01 - 1954 -1.3779732513e+02 4.4103950263e+00 8.1457041215e+03 8.1450000000e+03 5.0000000000e-01 -1.3780946225e+02 9.7285421740e-01 9.8710865562e-01 - 1955 -1.3777322459e+02 4.2323677344e+00 8.1379997130e+03 8.1420000000e+03 5.0781250000e-01 -1.3780910118e+02 9.7343061769e-01 9.8550724638e-01 - 1956 -1.3783837325e+02 4.3723788134e+00 8.1238033940e+03 8.1240000000e+03 5.1562500000e-01 -1.3780687833e+02 9.7232755348e-01 9.8621368784e-01 - 1957 -1.3786120863e+02 4.6989312619e+00 8.1240636610e+03 8.1170000000e+03 4.6875000000e-01 -1.3780599371e+02 9.7290014736e-01 9.8731058273e-01 - 1958 -1.3785625068e+02 4.4086079357e+00 8.1376816127e+03 8.1290000000e+03 4.9218750000e-01 -1.3780748347e+02 9.7310387042e-01 9.8548406938e-01 - 1959 -1.3782952418e+02 4.3069982620e+00 8.1349043788e+03 8.1290000000e+03 5.1562500000e-01 -1.3780750822e+02 9.7323687000e-01 9.8745233116e-01 - 1960 -1.3784379547e+02 4.4442310713e+00 8.1505106867e+03 8.1460000000e+03 5.4687500000e-01 -1.3780961937e+02 9.7317663682e-01 9.8674195924e-01 - 1961 -1.3782494450e+02 4.2715643819e+00 8.1698996247e+03 8.1660000000e+03 5.0781250000e-01 -1.3781207922e+02 9.7242819543e-01 9.8689688954e-01 - 1962 -1.3782017865e+02 4.3899740098e+00 8.1774013475e+03 8.1760000000e+03 4.5312500000e-01 -1.3781331839e+02 9.7300292263e-01 9.8740215264e-01 - 1963 -1.3786299293e+02 4.4227765911e+00 8.1944470193e+03 8.1900000000e+03 4.5312500000e-01 -1.3781503444e+02 9.7290656559e-01 9.8888888889e-01 - 1964 -1.3784056295e+02 4.6605544194e+00 8.2150662799e+03 8.2100000000e+03 4.8437500000e-01 -1.3781747610e+02 9.7300647419e-01 9.8599269184e-01 - 1965 -1.3786897345e+02 4.7367431129e+00 8.1990168037e+03 8.1930000000e+03 4.8437500000e-01 -1.3781542889e+02 9.7306638996e-01 9.8535335042e-01 - 1966 -1.3783130040e+02 4.4771922744e+00 8.2149842339e+03 8.2090000000e+03 5.3125000000e-01 -1.3781739340e+02 9.7308261334e-01 9.8806188330e-01 - 1967 -1.3782133698e+02 4.5285930904e+00 8.2250009511e+03 8.2240000000e+03 4.6093750000e-01 -1.3781924774e+02 9.7281877317e-01 9.8540856031e-01 - 1968 -1.3780752327e+02 4.8278624500e+00 8.2278779670e+03 8.2280000000e+03 5.7031250000e-01 -1.3781974254e+02 9.7253355761e-01 9.8748176957e-01 - 1969 -1.3782709033e+02 4.4405421892e+00 8.2506177988e+03 8.2510000000e+03 5.1562500000e-01 -1.3782253717e+02 9.7291454433e-01 9.8727426979e-01 - 1970 -1.3781396750e+02 4.2037775704e+00 8.2581092460e+03 8.2590000000e+03 5.0000000000e-01 -1.3782350209e+02 9.7342491801e-01 9.8740767647e-01 - 1971 -1.3782780278e+02 4.5267985661e+00 8.2805470764e+03 8.2810000000e+03 5.1562500000e-01 -1.3782616858e+02 9.7269158828e-01 9.8647506340e-01 - 1972 -1.3784758053e+02 5.3450115989e+00 8.2712611755e+03 8.2700000000e+03 4.4531250000e-01 -1.3782483861e+02 9.7339799422e-01 9.8476420798e-01 - 1973 -1.3786026584e+02 4.4310148116e+00 8.2825278597e+03 8.2780000000e+03 5.7812500000e-01 -1.3782581214e+02 9.7248759256e-01 9.8659096400e-01 - 1974 -1.3785231949e+02 4.4618054799e+00 8.2890739636e+03 8.2840000000e+03 5.0000000000e-01 -1.3782655388e+02 9.7255781204e-01 9.8865282472e-01 - 1975 -1.3783014904e+02 4.4075439636e+00 8.2975262259e+03 8.2960000000e+03 4.7656250000e-01 -1.3782802534e+02 9.7248976169e-01 9.8710221794e-01 - 1976 -1.3781944592e+02 5.0706271816e+00 8.2943136642e+03 8.2960000000e+03 4.6093750000e-01 -1.3782804501e+02 9.7220669804e-01 9.8686113790e-01 - 1977 -1.3780829651e+02 4.4336684078e+00 8.3073976658e+03 8.3110000000e+03 4.4531250000e-01 -1.3782985932e+02 9.7246483776e-01 9.8483936951e-01 - 1978 -1.3779224194e+02 4.2977239648e+00 8.2897666978e+03 8.2940000000e+03 4.6875000000e-01 -1.3782781388e+02 9.7322989860e-01 9.8685796962e-01 - 1979 -1.3778500616e+02 4.2010317573e+00 8.2929807137e+03 8.3000000000e+03 5.2343750000e-01 -1.3782853323e+02 9.7270550159e-01 9.8361445783e-01 - 1980 -1.3778422590e+02 4.3650535986e+00 8.2684376159e+03 8.2750000000e+03 4.8437500000e-01 -1.3782550430e+02 9.7322220114e-01 9.8549848943e-01 - 1981 -1.3781640264e+02 4.4531497490e+00 8.2511823988e+03 8.2550000000e+03 5.7031250000e-01 -1.3782306829e+02 9.7267382695e-01 9.8449424591e-01 - 1982 -1.3782496441e+02 4.5111801346e+00 8.2316809076e+03 8.2310000000e+03 5.2343750000e-01 -1.3782014016e+02 9.7269575542e-01 9.8809379176e-01 - 1983 -1.3782051862e+02 4.5968603194e+00 8.2540536131e+03 8.2540000000e+03 4.2187500000e-01 -1.3782293111e+02 9.7341486851e-01 9.8764235522e-01 - 1984 -1.3780826626e+02 4.8655524023e+00 8.2618094083e+03 8.2640000000e+03 4.7656250000e-01 -1.3782414699e+02 9.7326204380e-01 9.8535818006e-01 - 1985 -1.3782277429e+02 4.4895060073e+00 8.2597547771e+03 8.2610000000e+03 5.0781250000e-01 -1.3782378662e+02 9.7260515596e-01 9.8595811645e-01 - 1986 -1.3778070588e+02 4.4774966090e+00 8.2616579261e+03 8.2650000000e+03 5.1562500000e-01 -1.3782426693e+02 9.7206957820e-01 9.8753781004e-01 - 1987 -1.3778273068e+02 4.5171309005e+00 8.2601117050e+03 8.2680000000e+03 4.8437500000e-01 -1.3782463375e+02 9.7273354469e-01 9.8584905660e-01 - 1988 -1.3778670422e+02 4.7026352620e+00 8.2435748836e+03 8.2500000000e+03 4.6875000000e-01 -1.3782243593e+02 9.7273533197e-01 9.8824242424e-01 - 1989 -1.3779882247e+02 4.2816964574e+00 8.2596959762e+03 8.2650000000e+03 5.1562500000e-01 -1.3782423518e+02 9.7310348081e-01 9.8705384150e-01 - 1990 -1.3780175133e+02 4.3668132477e+00 8.2636609156e+03 8.2680000000e+03 4.8437500000e-01 -1.3782458292e+02 9.7339061164e-01 9.8560716014e-01 - 1991 -1.3781443689e+02 4.4317274979e+00 8.2851929899e+03 8.2880000000e+03 5.2343750000e-01 -1.3782699023e+02 9.7286161834e-01 9.8636583012e-01 - 1992 -1.3780944081e+02 4.2909145441e+00 8.3016887821e+03 8.3040000000e+03 4.8437500000e-01 -1.3782891169e+02 9.7376601295e-01 9.8398362235e-01 - 1993 -1.3783386031e+02 4.5995590081e+00 8.2706137019e+03 8.2710000000e+03 5.1562500000e-01 -1.3782492931e+02 9.7315769874e-01 9.8416152823e-01 - 1994 -1.3780704783e+02 4.3135450738e+00 8.2623351097e+03 8.2620000000e+03 5.1562500000e-01 -1.3782383747e+02 9.7276691154e-01 9.8620188816e-01 - 1995 -1.3781180705e+02 4.2980486611e+00 8.2518720282e+03 8.2540000000e+03 4.5312500000e-01 -1.3782287849e+02 9.7308742483e-01 9.8715774170e-01 - 1996 -1.3779692588e+02 4.3984015310e+00 8.2567681315e+03 8.2600000000e+03 5.1562500000e-01 -1.3782360077e+02 9.7236262306e-01 9.8401937046e-01 - 1997 -1.3781538582e+02 4.2656313435e+00 8.2418670739e+03 8.2440000000e+03 4.8437500000e-01 -1.3782165999e+02 9.7278372422e-01 9.8665696264e-01 - 1998 -1.3780480262e+02 4.2636417440e+00 8.2413472709e+03 8.2430000000e+03 4.4531250000e-01 -1.3782152898e+02 9.7298794775e-01 9.8701928909e-01 - 1999 -1.3778363946e+02 4.5973481247e+00 8.2293728891e+03 8.2340000000e+03 4.7656250000e-01 -1.3782043658e+02 9.7316945357e-01 9.8688365315e-01 diff --git a/examples/attic/sc12_qmc/water/ref.s001.scalar.dat b/examples/attic/sc12_qmc/water/ref.s001.scalar.dat deleted file mode 100644 index 9e3e84a58f..0000000000 --- a/examples/attic/sc12_qmc/water/ref.s001.scalar.dat +++ /dev/null @@ -1,201 +0,0 @@ -# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio - 0 -1.3760882485e+02 1.8940679056e+04 -2.4626042517e+02 1.0865160031e+02 2.5993864839e+01 -6.5010265299e+01 -2.0835192468e+02 1.1078999751e+00 8.8450000000e+04 1.2624162215e+00 9.8451994998e-01 - 1 -1.3771216688e+02 1.8969267690e+04 -2.4684678429e+02 1.0913461741e+02 2.5847694807e+01 -6.5010265299e+01 -2.0851938892e+02 8.3517511999e-01 8.7938000000e+04 1.2170768140e+00 9.8445796136e-01 - 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182 -1.3779646410e+02 1.8992336775e+04 -2.4661152711e+02 1.0881506301e+02 2.5543009650e+01 -6.5010265299e+01 -2.0820932200e+02 1.0650505344e+00 8.1035000000e+04 1.0996759119e+00 9.8439169477e-01 - 183 -1.3780037723e+02 1.8993468478e+04 -2.4690733671e+02 1.0910695948e+02 2.5547719766e+01 -6.5010265299e+01 -2.0831544574e+02 8.7065456372e-01 8.0879000000e+04 1.0881641128e+00 9.8441045177e-01 - 184 -1.3780524695e+02 1.8994884343e+04 -2.4671264496e+02 1.0890739801e+02 2.5480495432e+01 -6.5010265299e+01 -2.0806618192e+02 8.8330682933e-01 8.0874000000e+04 1.0923211127e+00 9.8446633950e-01 - 185 -1.3782076794e+02 1.8999071357e+04 -2.4674938973e+02 1.0892862179e+02 2.5439444068e+01 -6.5010265299e+01 -2.0810523834e+02 9.2666984771e-01 8.1376000000e+04 1.0901328500e+00 9.8444767081e-01 - 186 -1.3782791792e+02 1.9001107091e+04 -2.4672972036e+02 1.0890180244e+02 2.5435808864e+01 -6.5010265299e+01 -2.0795936945e+02 8.0410552400e-01 8.1950000000e+04 1.1165187496e+00 9.8445775498e-01 - 187 -1.3780593473e+02 1.8995069060e+04 -2.4674850729e+02 1.0894257256e+02 2.5419402332e+01 -6.5010265299e+01 -2.0804307288e+02 8.8542855980e-01 8.1185000000e+04 1.0969939912e+00 9.8458586753e-01 - 188 -1.3780292734e+02 1.8994133793e+04 -2.4694457391e+02 1.0914164656e+02 2.5396835629e+01 -6.5010265299e+01 -2.0810710670e+02 7.7596245886e-01 8.1045000000e+04 1.0898937888e+00 9.8440317206e-01 - 189 -1.3780740323e+02 1.8995323700e+04 -2.4715830316e+02 1.0935089994e+02 2.5457537431e+01 -6.5010265299e+01 -2.0828271262e+02 6.7713732198e-01 8.0593000000e+04 1.0929779892e+00 9.8441096553e-01 - 190 -1.3780918253e+02 1.8995878543e+04 -2.4681720519e+02 1.0900802266e+02 2.5518115293e+01 -6.5010265299e+01 -2.0817493234e+02 8.4987715760e-01 8.0593000000e+04 1.1462351552e+00 9.8432266357e-01 - 191 -1.3780220552e+02 1.8994094592e+04 -2.4689362270e+02 1.0909141718e+02 2.5436516271e+01 -6.5010265299e+01 -2.0808833166e+02 7.6845799366e-01 8.0311000000e+04 1.0877147393e+00 9.8448161565e-01 - 192 -1.3781236765e+02 1.8996862412e+04 -2.4664644782e+02 1.0883408016e+02 2.5436074274e+01 -6.5010265299e+01 -2.0800782542e+02 9.3556862745e-01 8.0657000000e+04 1.0896584781e+00 9.8465061865e-01 - 193 -1.3781388015e+02 1.8997178397e+04 -2.4693844117e+02 1.0912456102e+02 2.5397243589e+01 -6.5010265299e+01 -2.0813507960e+02 8.0966014201e-01 8.0773000000e+04 1.0896931079e+00 9.8455389196e-01 - 194 -1.3781808456e+02 1.8998252437e+04 -2.4674909659e+02 1.0893101202e+02 2.5443094212e+01 -6.5010265299e+01 -2.0810897854e+02 9.2705304160e-01 8.1151000000e+04 1.0902550313e+00 9.8447175014e-01 - 195 -1.3782013774e+02 1.8998801571e+04 -2.4682423719e+02 1.0900409946e+02 2.5428287783e+01 -6.5010265299e+01 -2.0808314763e+02 8.4088795810e-01 8.1365000000e+04 1.0961909714e+00 9.8453684500e-01 - 196 -1.3783636779e+02 1.9003376193e+04 -2.4652137991e+02 1.0868501212e+02 2.5316730949e+01 -6.5010265299e+01 -2.0770954534e+02 8.8169978180e-01 8.2106000000e+04 1.1311696174e+00 9.8447490824e-01 - 197 -1.3782309420e+02 1.8999759102e+04 -2.4666989113e+02 1.0884679694e+02 2.5325908473e+01 -6.5010265299e+01 -2.0784878262e+02 8.6324831292e-01 8.2885000000e+04 1.1733438847e+00 9.8440965180e-01 - 198 -1.3780054511e+02 1.8993485152e+04 -2.4683494622e+02 1.0903440111e+02 2.5454943081e+01 -6.5010265299e+01 -2.0813118045e+02 8.5155644218e-01 8.2581000000e+04 1.1783762076e+00 9.8445913342e-01 - 199 -1.3780988787e+02 1.8995938490e+04 -2.4682095329e+02 1.0901106542e+02 2.5463500537e+01 -6.5010265299e+01 -2.0810406434e+02 8.2987581720e-01 8.2606000000e+04 1.1706832259e+00 9.8459516652e-01 diff --git a/examples/attic/sc12_qmc/water/submit.pbs b/examples/attic/sc12_qmc/water/submit.pbs deleted file mode 100644 index cb02fe1391..0000000000 --- a/examples/attic/sc12_qmc/water/submit.pbs +++ /dev/null @@ -1,52 +0,0 @@ -#!/bin/bash -##PBS -q core32q -##PBS -l mppwidth=32 -#PBS -l nodes=32:ppn=32 -#PBS -l walltime=0:30:00 -#PBS -N j128 -#PBS -e qmcpack.err -#PBS -o qmcpack.out -#PBS -V - -cd $PBS_O_WORKDIR - -#set to use default group that includes PAPI_FP_OPS -export PAT_RT_HWPC=0 - -#set to see where MPI tasks were placed -export MPICH_CPUMASK_DISPLAY=1 - -cd $PBS_O_WORKDIR -export HUGETLB_MORECORE=yes -export OMP_NUM_THREADS=8 -export MPICH_RANK_REORDER_DISPLAY=1 -export COUNTER1=GET_TIME_OF_DAY - -export MPICH_PTL_SEND_CREDITS=-1 -export MPICH_MAX_SHORT_MSG_SIZE=1024 -export MPICH_PTL_UNEX_EVENTS=800000 -export MPICH_UNEX_BUFFER_SIZE=16M -export MPI_MSGS_PER_PROC=32768 - -let NP=128 -let NPPNODE=4 - -#export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev/bin/qmcapp - -export twalkers=8 -export VMCBLOCKS=$twalkers -export VMCWALKERS=1 -let SAMPLES=$NP*$OMP_NUM_THREADS*$VMCBLOCKS - -export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev-cpu/bin/qmcapp -#export title=jyc.cpu.nofma.gr4x4x1.p${NP}x${OMP_NUM_THREADS}.w${twalkers} -#export qmcexe=/u/sciteam/jnkim/build/qmcpack-prec/bin/qmcapp - -cat qmc.xml\ -| sed s/TITLE/bench/ \ -| sed s/VMCBLOCKS/$VMCBLOCKS/ \ -| sed s/VMCWALKERS/$VMCWALKERS/ \ -| sed s/DMCSAMPLES/$SAMPLES/ \ -> input.xml - -aprun -n ${NP} -N ${NPPNODE} -d ${OMP_NUM_THREADS} ${qmcexe} input.xml &> qmc.log diff --git a/examples/attic/solids/cBN/B.BFD.gamess b/examples/attic/solids/cBN/B.BFD.gamess deleted file mode 100644 index f9c032b850..0000000000 --- a/examples/attic/solids/cBN/B.BFD.gamess +++ /dev/null @@ -1,7 +0,0 @@ -B-QMC GEN 2 1 -3 -3.00000000 1 5.40423964 -16.21271892 3 5.71678458 --11.86640633 2 4.48974455 -1 -15.49737620 2 3.43781634 diff --git a/examples/attic/solids/cBN/N.BFD.gamess b/examples/attic/solids/cBN/N.BFD.gamess deleted file mode 100644 index 7151232962..0000000000 --- a/examples/attic/solids/cBN/N.BFD.gamess +++ /dev/null @@ -1,7 +0,0 @@ -N-QMC GEN 2 1 -3 -5.00000000 1 9.23501007 -46.17505034 3 7.66830008 --30.18893534 2 7.34486070 -1 -31.69720409 2 6.99536540 diff --git a/examples/attic/solids/cBN/cBN_2x2x2.files b/examples/attic/solids/cBN/cBN_2x2x2.files deleted file mode 100644 index 00adaedaa5..0000000000 --- a/examples/attic/solids/cBN/cBN_2x2x2.files +++ /dev/null @@ -1,7 +0,0 @@ -cBN_2x2x2.in -cBN_2x2x2.out -cBN_2x2x2.xi -cBN_2x2x2.xo -cBN_2x2x2_ -B.BFD.fhi -N.BFD.fhi diff --git a/examples/attic/solids/cBN/cBN_2x2x2.in b/examples/attic/solids/cBN/cBN_2x2x2.in deleted file mode 100644 index 011a75a7c4..0000000000 --- a/examples/attic/solids/cBN/cBN_2x2x2.in +++ /dev/null @@ -1,60 +0,0 @@ -# Cubic Boron Nitride : primitive 2x2x2 supercell orbitals -# -# Definition of the unit cell -# BN lattice constant near experimental volume -acell 3*6.839904 - -# FCC lattice vectors -rprim 0.5 0.5 0.0 - 0.0 0.5 0.5 - 0.5 0.0 0.5 - -# Definition of the atom types -ntypat 2 # There is only one type of atom -znucl 5 7 # The keyword "znucl" refers to the atomic number of the - # possible type(s) of atom. The pseudopotential(s) - # mentioned in the "files" file must correspond - # to the type(s) of atom. Here, the only type is Silicon. - - -# Definition of the atoms -natom 2 # There are two atoms - # They both of type boron and nitrogen -typat 1 2 - -xred - 0.0000 0.0000 0.0000 # B1 - 0.2500 0.2500 0.2500 # N1 - -# Definition of the planewave basis set -ecut 200.0 # Maximal kinetic energy cut-off, in Hartree - -# Allow non-primitive unit cell -chkprim 0 - - -#Definition of the k-point grid -################################## -# USE THESE FOR CASINO OUTPUT!!! # -################################## -kptopt 3 # Manual k-points -ngkpt 2 2 2 -nshiftk 1 -shiftk 0.5 0.5 0.5 -istwfk 8*1 - -prtwf 1 - -# Definition of the SCF procedure -nstep 100 # Maximal number of SCF cycles -toldfe 1.0d-12 # Will stop when, twice in a row, the difference - # between two consecutive evaluations of total energy - # differ by less than toldfe (in Hartree) -diemac 2.0 # Although this is not mandatory, it is worth to - # precondition the SCF cycle. The model dielectric - # function used as the standard preconditioner - # is described in the "dielng" input variable section. - # Here, we follow the prescription for bulk silicon. - -# ixc 23 # Wu-Cohen -ixc 7 # LDA diff --git a/examples/attic/solids/cBN/cBN_64.files b/examples/attic/solids/cBN/cBN_64.files deleted file mode 100644 index 119f04f51a..0000000000 --- a/examples/attic/solids/cBN/cBN_64.files +++ /dev/null @@ -1,7 +0,0 @@ -cBN_64.in -cBN_64.out -cBN_64.xi -cBN_64.xo -cBN_64_ -B.BFD.fhi -N.BFD.fhi diff --git a/examples/attic/solids/cBN/cBN_64.in b/examples/attic/solids/cBN/cBN_64.in deleted file mode 100644 index 07a0eb0c40..0000000000 --- a/examples/attic/solids/cBN/cBN_64.in +++ /dev/null @@ -1,93 +0,0 @@ -# Cubic Boron Nitride : primitive cell orbitals -# -# Definition of the unit cell -# BN lattice constant near experimental volume -acell 3*6.839904 - -# FCC lattice vectors -rprim 0.5 0.5 0.0 - 0.0 0.5 0.5 - 0.5 0.0 0.5 - -# Definition of the atom types -ntypat 2 # There is only one type of atom -znucl 5 7 # The keyword "znucl" refers to the atomic number of the - # possible type(s) of atom. The pseudopotential(s) - # mentioned in the "files" file must correspond - # to the type(s) of atom. Here, the only type is Silicon. - - -# Definition of the atoms -natom 2 # There are two atoms - # They both of type boron and nitrogen -typat 1 2 - -xred - 0.0000 0.0000 0.0000 # B1 - 0.2500 0.2500 0.2500 # N1 - -# Definition of the planewave basis set -ecut 200.0 # Maximal kinetic energy cut-off, in Hartree - -# Allow non-primitive unit cell -chkprim 0 - - -#Definition of the k-point grid -################################## -# USE THESE FOR CASINO OUTPUT!!! # -################################## -kptopt 0 # Manual k-points -nkpt 32 -istwfk 32*1 -wtk 32*1 - -kpt - 0.25000 0.25000 0.25000 - 0.25000 0.50000 0.50000 - 0.25000 -0.25000 -0.25000 - 0.25000 0.00000 0.00000 - 0.50000 0.50000 0.25000 - 0.50000 -0.25000 0.50000 - 0.50000 0.00000 -0.25000 - 0.50000 0.25000 0.00000 - -0.25000 -0.25000 0.25000 - -0.25000 0.00000 0.50000 - -0.25000 0.25000 -0.25000 - -0.25000 0.50000 0.00000 - 0.00000 0.00000 0.25000 - 0.00000 0.25000 0.50000 - 0.00000 0.50000 -0.25000 - 0.00000 -0.25000 0.00000 - 0.50000 0.25000 0.50000 - 0.50000 0.50000 -0.25000 - 0.50000 -0.25000 0.00000 - 0.50000 0.00000 0.25000 - -0.25000 0.50000 0.50000 - -0.25000 -0.25000 -0.25000 - -0.25000 0.00000 0.00000 - -0.25000 0.25000 0.25000 - 0.00000 -0.25000 0.50000 - 0.00000 0.00000 -0.25000 - 0.00000 0.25000 0.00000 - 0.00000 0.50000 0.25000 - 0.25000 0.00000 0.50000 - 0.25000 0.25000 -0.25000 - 0.25000 0.50000 0.00000 - 0.25000 -0.25000 0.25000 - -prtwf 1 - -# Definition of the SCF procedure -nstep 100 # Maximal number of SCF cycles -toldfe 1.0d-12 # Will stop when, twice in a row, the difference - # between two consecutive evaluations of total energy - # differ by less than toldfe (in Hartree) -diemac 2.0 # Although this is not mandatory, it is worth to - # precondition the SCF cycle. The model dielectric - # function used as the standard preconditioner - # is described in the "dielng" input variable section. - # Here, we follow the prescription for bulk silicon. - -# ixc 23 # Wu-Cohen -ixc 7 # LDA diff --git a/examples/attic/solids/cBN/cBN_prim.files b/examples/attic/solids/cBN/cBN_prim.files deleted file mode 100644 index b7e2ed9bdc..0000000000 --- a/examples/attic/solids/cBN/cBN_prim.files +++ /dev/null @@ -1,7 +0,0 @@ -cBN_prim.in -cBN_prim.out -cBN_prim.xi -cBN_prim.xo -cBN_prim_ -B.BFD.fhi -N.BFD.fhi diff --git a/examples/attic/solids/cBN/cBN_prim.in b/examples/attic/solids/cBN/cBN_prim.in deleted file mode 100644 index a99871ba97..0000000000 --- a/examples/attic/solids/cBN/cBN_prim.in +++ /dev/null @@ -1,62 +0,0 @@ -# Cubic Boron Nitride : primitive cell orbitals -# -# Definition of the unit cell -# BN lattice constant near experimental volume -acell 3*6.839904 - -# FCC lattice vectors -rprim 0.5 0.5 0.0 - 0.0 0.5 0.5 - 0.5 0.0 0.5 - -# Definition of the atom types -ntypat 2 # There is only one type of atom -znucl 5 7 # The keyword "znucl" refers to the atomic number of the - # possible type(s) of atom. The pseudopotential(s) - # mentioned in the "files" file must correspond - # to the type(s) of atom. Here, the only type is Silicon. - - -# Definition of the atoms -natom 2 # There are two atoms - # They both of type boron and nitrogen -typat 1 2 - -xred - 0.0000 0.0000 0.0000 # B1 - 0.2500 0.2500 0.2500 # N1 - -# Definition of the planewave basis set -ecut 200.0 # Maximal kinetic energy cut-off, in Hartree - -# Allow non-primitive unit cell -chkprim 0 - - -#Definition of the k-point grid -################################## -# USE THESE FOR CASINO OUTPUT!!! # -################################## -kptopt 0 # Manual k-points -nkpt 1 -istwfk 1 -wtk 1 - -kpt - 0.000 0.000 0.000 - -prtwf 1 - -# Definition of the SCF procedure -nstep 100 # Maximal number of SCF cycles -toldfe 1.0d-12 # Will stop when, twice in a row, the difference - # between two consecutive evaluations of total energy - # differ by less than toldfe (in Hartree) -diemac 2.0 # Although this is not mandatory, it is worth to - # precondition the SCF cycle. The model dielectric - # function used as the standard preconditioner - # is described in the "dielng" input variable section. - # Here, we follow the prescription for bulk silicon. - -# ixc 23 # Wu-Cohen -ixc 7 # LDA diff --git a/examples/attic/solids/heg/heg.vmc.xml b/examples/attic/solids/heg/heg.vmc.xml deleted file mode 100644 index 5836c023e1..0000000000 --- a/examples/attic/solids/heg/heg.vmc.xml +++ /dev/null @@ -1,42 +0,0 @@ - - - - - Sample qmc runs for HEG. See Note 1 and 2 to modify the number of - particles. - - legacy - - - - - - 5 - p p p - 6 - - - - -1 - 1 - - - -1 - 1 - - - - - - - - - - - 100 - 1000 - 1 - 2.0 - - diff --git a/examples/attic/solids/heg/heg_spo.vmc.xml b/examples/attic/solids/heg/heg_spo.vmc.xml deleted file mode 100644 index 62c8341a60..0000000000 --- a/examples/attic/solids/heg/heg_spo.vmc.xml +++ /dev/null @@ -1,46 +0,0 @@ - - - - - Sample qmc runs for HEG. See Note 1 and 2 to modify the number of - particles. - - legacy - - - - - - 5 - p p p - 6 - - - - -1 - - - -1 - - - - - - - - - - - - - - - - - 100 - 1000 - 1 - 2.0 - - diff --git a/examples/attic/wfs.xml b/examples/attic/wfs.xml deleted file mode 100644 index 8f7d2f7931..0000000000 --- a/examples/attic/wfs.xml +++ /dev/null @@ -1,32 +0,0 @@ - - - - - - - - - - - - - - - - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - - - - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - - - - - - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - - - - - diff --git a/examples/molecules/H2O/simple-H2O.xml b/examples/molecules/H2O/simple-H2O.xml index 43a7d0bd30..bad07ff913 100644 --- a/examples/molecules/H2O/simple-H2O.xml +++ b/examples/molecules/H2O/simple-H2O.xml @@ -4,7 +4,7 @@ Simple Example of moleculear H2O - legacy + batched @@ -64,9 +64,7 @@ - 1 - 64 - 1 + 128 5 100 1 @@ -75,8 +73,7 @@ - 128 - no + 128 100 0.005 10 diff --git a/examples/molecules/He/he_bspline_jastrow.xml b/examples/molecules/He/he_bspline_jastrow.xml index 66da2def5f..7a2c38a2d4 100644 --- a/examples/molecules/He/he_bspline_jastrow.xml +++ b/examples/molecules/He/he_bspline_jastrow.xml @@ -1,7 +1,7 @@ - legacy + batched @@ -99,7 +99,7 @@ 2000 - 100 + 200000 100 0.1 diff --git a/examples/molecules/He/he_example_wf.xml b/examples/molecules/He/he_example_wf.xml index 9647671221..2510e5139b 100644 --- a/examples/molecules/He/he_example_wf.xml +++ b/examples/molecules/He/he_example_wf.xml @@ -1,7 +1,7 @@ - legacy + batched @@ -53,9 +53,8 @@ - 100 + 100 25 - 1 20 0.5 51200 @@ -77,7 +76,7 @@ 500 - 100 + 50000 100 0.1 diff --git a/examples/molecules/He/he_from_gamess.xml b/examples/molecules/He/he_from_gamess.xml index 6606d873c1..f35b0fd906 100644 --- a/examples/molecules/He/he_from_gamess.xml +++ b/examples/molecules/He/he_from_gamess.xml @@ -1,7 +1,7 @@ - legacy + batched @@ -2068,7 +2068,6 @@ 100 25 - 1 20 0.5 51200 @@ -2090,7 +2089,7 @@ 2000 - 100 + 200000 100 0.1 diff --git a/examples/molecules/He/he_simple.xml b/examples/molecules/He/he_simple.xml index 21fe02a0ec..6a5f59f99f 100644 --- a/examples/molecules/He/he_simple.xml +++ b/examples/molecules/He/he_simple.xml @@ -1,7 +1,7 @@ - legacy + batched @@ -71,7 +71,7 @@ 500 - 100 + 50000 100 0.1 diff --git a/examples/molecules/He/he_simple_dmc.xml b/examples/molecules/He/he_simple_dmc.xml index 8d3c9c4aa0..e3d9cc381b 100644 --- a/examples/molecules/He/he_simple_dmc.xml +++ b/examples/molecules/He/he_simple_dmc.xml @@ -1,7 +1,7 @@ - legacy + batched diff --git a/examples/molecules/He/he_simple_opt.xml b/examples/molecules/He/he_simple_opt.xml index 14c97e74af..cfbd37648c 100644 --- a/examples/molecules/He/he_simple_opt.xml +++ b/examples/molecules/He/he_simple_opt.xml @@ -1,7 +1,7 @@ - legacy + batched @@ -73,9 +73,8 @@ - 100 + 100 25 - 1 20 0.5 51200 @@ -97,7 +96,7 @@ 500 - 100 + 50000 100 0.1 diff --git a/examples/solids/simple-LiH.xml b/examples/solids/simple-LiH.xml index ab27c56f4f..26f0c19092 100644 --- a/examples/solids/simple-LiH.xml +++ b/examples/solids/simple-LiH.xml @@ -4,7 +4,7 @@ Simple Example of solid LiH - legacy + batched @@ -87,9 +87,7 @@ - 1 - 64 - 1 + 128 5 100 1 @@ -98,8 +96,7 @@ - 128 - no + 128 100 0.005 10 diff --git a/labs/lab1_qmc_statistics/average/average.py b/labs/lab1_qmc_statistics/average/average.py index d2559ae824..0b243fadf7 100755 --- a/labs/lab1_qmc_statistics/average/average.py +++ b/labs/lab1_qmc_statistics/average/average.py @@ -8,4 +8,4 @@ (-0.46204733302) )/5. -print average +print(average) diff --git a/labs/lab1_qmc_statistics/average/stddev.py b/labs/lab1_qmc_statistics/average/stddev.py index a30b8c39a0..ee04825af7 100755 --- a/labs/lab1_qmc_statistics/average/stddev.py +++ b/labs/lab1_qmc_statistics/average/stddev.py @@ -9,4 +9,4 @@ ) )**0.5 -print stddev +print(stddev) diff --git a/labs/lab1_qmc_statistics/average/stddev2.py b/labs/lab1_qmc_statistics/average/stddev2.py index 6f267b9d9e..7088c11bf9 100755 --- a/labs/lab1_qmc_statistics/average/stddev2.py +++ b/labs/lab1_qmc_statistics/average/stddev2.py @@ -9,4 +9,4 @@ ) )**0.5 -print stddev +print(stddev) diff --git a/nexus/docs/examples.rst b/nexus/docs/examples.rst index b3fc3dd98e..908a2f2fdd 100644 --- a/nexus/docs/examples.rst +++ b/nexus/docs/examples.rst @@ -2012,4 +2012,29 @@ tool into Nexus workflows, as long as the tool can read input files and produce output files that can be tracked for completion status. For templating input files, ``input_template`` function is based on the standard Python ``string.Template`` class, hence uses ``$`` as the default delimiter. If users want to use a different delimiter, -that is more suitable for their code syntax, they can develop their own template class. \ No newline at end of file +that is more suitable for their code syntax, they can develop their own template class. + + + + +.. _dynamic-workflows: + + +Examples for Features Under Active Development: Dynamic Workflows +----------------------------------------------------------------- + +The files for these examples are found in: + +.. code:: rest + + /your_download_path/nexus/nexus/examples/dynamic_workflows + +This feature allows the development of algorithms composed of many simulation runs, a simple example being convergence of key parameters such as a planewave energy cutoff for DFT. Dynamic workflows are composed and run directly in full native Python, replacing the static graph-type execution typical of Nexus prior to this feature. + +Two early examples are provided: + +1. A basic demonstration of how dependencies are processed. +2. A sequence of planewave energy cutoff and k-poing grid size based on a total energy tolerance. + +See the ``README.rst`` file in the directory noted above and the descriptions at the top of the example `.py` files. + diff --git a/nexus/docs/installation.rst b/nexus/docs/installation.rst index b299667ee8..7c01eb8bc6 100644 --- a/nexus/docs/installation.rst +++ b/nexus/docs/installation.rst @@ -186,7 +186,7 @@ Installing Python dependencies When manually installing Nexus, you must also install the Python dependencies. The ``numpy`` module must be installed for Nexus to function at a basic level. To realize the full range of functionality available, it is recommended that the ``scipy``, -``matplotlib``, ``h5py``, ``pydot``, ``spglib``, ``pycifrw``, ``cif2cell`` and ``seekpath`` modules be installed as well. In +``matplotlib``, ``h5py``, ``pydot``, ``spglib``, ``pycifrw``, ``cif2cell``, ``seekpath``, and ``pytest`` modules be installed as well. In supercomputing environments, most of these packages will *not* be available via system modules due to their specialized nature; you will need to install them via ``pip``, ``uv``, or individual manual installation. @@ -203,21 +203,20 @@ You can perform a user level installation via ``pip``. If using ``uv``, prepend pip3 install --user PyCifRW pip3 install --user cif2cell pip3 install --user seekpath + pip3 install --user pytest .. note:: ``PyCifRW`` is a dependency of ``cif2cell``, thus if you install ``cif2cell`` you will already have ``PyCifRW`` installed as well. While Nexus does not have strict version requirements, most recent dependency versions that have been tested and are known to work -can be found at ``qmcpack/nexus/requirements.txt``. These specific library versions can be installed using the following command: +can be found at ``qmcpack/nexus/pyproject.toml``. These specific library versions can be installed using the following command: .. code-block:: bash - pip3 install --user -r requirements.txt - -``qmcpack/nexus/requirements_minimal.txt`` can be used similarly but only contains a recently tested version of ``numpy``. + pip3 install --user -r pyproject.toml .. note:: - Additionally, for users of ``uv``, the project's ``pyproject.toml`` can be used to install dependencies in a similar fashion: ``uv pip install -r pyproject.toml``. + Additionally, for users of ``uv``, the project's ``uv.lock`` file can be used to install the exact versions of dependencies that Nexus is tested with using the command ``uv sync --all-extras --locked``. If you are making a system-wide installation, on a Linux-based system, such as Ubuntu or Fedora, installation of these Python modules can be accomplished using the distribution's package manager (e.g. ``apt`` for Debian-based systems like Ubuntu). For @@ -229,6 +228,7 @@ example, here is how one may install some of the packages with ``apt``: sudo apt install python3-scipy python3-matplotlib python3-h5py sudo apt install python3-pydot sudo apt install python3-pip + sudo apt install python3-pytest Simple substitutions will be needed on distributions with different package managers (e.g. ``dnf``). Note that the most specialist packages may not be available via this route. @@ -259,6 +259,9 @@ The purpose of each library is described below: ``seekpath`` Used to find high symmetry lines in reciprocal space for excited state calculations with QMCPACK. +``pytest`` + Used to test your Nexus installation. + Of course, to run full calculations, the simulation codes and converters involved must be installed as well. These include a patched version of Quantum ESPRESSO (``pw.x``, ``pw2qmcpack.x``, optionally ``pw2casino.x``), QMCPACK (``qmcpack``, ``qmcpack_complex``, ``convert4qmc``, ``wfconvert``, ``ppconvert``), VASP, and/or GAMESS. Complete coverage of this task is beyond the scope of the @@ -267,163 +270,90 @@ current document, but please see :ref:`install-code`. Testing your Nexus installation ------------------------------- -Nexus is packaged with an extensive suite of tests that can be run with -either the ``nxs-test`` executable packaged with Nexus or with -``pytest``. If you have installed Nexus, the ``nxs-test`` tool should be -in your ``PATH``. Installation is successful if all tests pass: - -:: - - > nxs-test - - 1/67 versions................................ Passed 0.01 sec - 2/67 required_dependencies................... Passed 0.00 sec - 3/67 nexus_base.............................. Passed 0.00 sec - 4/67 nexus_imports........................... Passed 0.02 sec - 5/67 testing................................. Passed 0.03 sec - 6/67 execute................................. Passed 0.00 sec - 7/67 memory.................................. Passed 0.00 sec - 8/67 generic................................. Passed 0.01 sec - 9/67 developer............................... Passed 0.00 sec - 10/67 unit_converter.......................... Passed 0.00 sec - 11/67 periodic_table.......................... Passed 0.00 sec - 12/67 numerics................................ Passed 0.02 sec - 13/67 grid_functions.......................... Passed 0.70 sec - 14/67 fileio.................................. Passed 0.02 sec - 15/67 hdfreader............................... Passed 0.00 sec - 16/67 xmlreader............................... Passed 0.00 sec - 17/67 structure............................... Passed 0.50 sec - 18/67 physical_system......................... Passed 0.03 sec - 19/67 basisset................................ Passed 0.02 sec - 20/67 pseudopotential......................... Passed 0.29 sec - 21/67 machines................................ Passed 0.98 sec - 22/67 simulation_module....................... Passed 0.34 sec - 23/67 bundle.................................. Passed 0.00 sec - 24/67 project_manager......................... Passed 2.90 sec - 25/67 settings................................ Passed 0.00 sec - 26/67 vasp_input.............................. Passed 0.01 sec - 27/67 pwscf_input............................. Passed 0.01 sec - 28/67 pwscf_postprocessor_input............... Passed 0.00 sec - 29/67 gamess_input............................ Passed 0.00 sec - 30/67 pyscf_input............................. Passed 0.01 sec - 31/67 quantum_package_input................... Passed 0.06 sec - 32/67 rmg_input............................... Passed 0.06 sec - 33/67 qmcpack_converter_input................. Passed 0.00 sec - 34/67 qmcpack_input........................... Passed 0.06 sec - 35/67 vasp_analyzer........................... Passed 0.02 sec - 36/67 pwscf_analyzer.......................... Passed 0.16 sec - 37/67 pwscf_postprocessor_analyzers........... Passed 0.00 sec - 38/67 gamess_analyzer......................... Passed 0.00 sec - 39/67 pyscf_analyzer.......................... Passed 0.00 sec - 40/67 quantum_package_analyzer................ Passed 0.00 sec - 41/67 rmg_analyzer............................ Passed 0.00 sec - 42/67 qmcpack_converter_analyzers............. Passed 0.00 sec - 43/67 qmcpack_analyzer........................ Passed 0.23 sec - 44/67 vasp_simulation......................... Passed 0.02 sec - 45/67 pwscf_simulation........................ Passed 0.01 sec - 46/67 gamess_simulation....................... Passed 0.00 sec - 47/67 pyscf_simulation........................ Passed 0.00 sec - 48/67 quantum_package_simulation.............. Passed 0.00 sec - 49/67 rmg_simulation.......................... Passed 0.00 sec - 50/67 pwscf_postprocessor_simulations......... Passed 0.00 sec - 51/67 qmcpack_converter_simulations........... Passed 0.01 sec - 52/67 qmcpack_simulation...................... Passed 0.20 sec - 53/67 observables............................. Passed 0.00 sec - 54/67 nxs_redo................................ Passed 0.92 sec - 55/67 nxs_sim................................. Passed 2.03 sec - 56/67 qmca.................................... Passed 2.90 sec - 57/67 qmc_fit................................. Passed 0.00 sec - 58/67 qdens................................... Passed 0.00 sec - 59/67 qdens_radial............................ Passed 0.00 sec - 60/67 example_gamess_H2O...................... Passed 1.01 sec - 61/67 example_pwscf_relax_Ge_T................ Passed 0.47 sec - 62/67 example_qmcpack_H2O..................... Passed 0.54 sec - 63/67 example_qmcpack_LiH..................... Passed 0.54 sec - 64/67 example_qmcpack_c20..................... Passed 0.52 sec - 65/67 example_qmcpack_diamond................. Passed 0.73 sec - 66/67 example_qmcpack_graphene................ Passed 0.59 sec - 67/67 example_qmcpack_oxygen_dimer............ Passed 0.50 sec - - 100% tests passed, 0 tests failed out of 67 - - Total test time = 17.54 sec - -Only portions of Nexus consistent with your Python installed Python libraries will be tested. - -To run the tests with ``pytest`` (``pip install --user pytest``), enter the unit test directory and simply invoke the ``pytest`` command: +Nexus's testing suite is designed to run with ``pytest >= 6.2.4``. +We make optional use of the ``pytest-cov`` and ``pytest-order`` plugins. They will not cause test failure if they are not installed. + +If you have installed Nexus through ``pip`` or ``uv``, you can run the Nexus testing suite through the ``nxs-test`` command line script, which will automatically run the tests for the version of Nexus installed in your Python environment. + +If you have cloned ``qmcpack`` and are using the version of Nexus that comes with it, or if you are working on developing Nexus, you can enter the ``nexus`` directory and simply invoke the ``pytest`` command: .. code-block:: bash - > cd nexus/tests/unit/ + > cd nexus/ > pytest =========================== test session starts ============================ - platform linux -- Python 3.14.2, pytest-9.0.2, pluggy-1.6.0 - rootdir: qmcpack/nexus + platform linux -- Python 3.14.4, pytest-9.0.3, pluggy-1.6.0 + rootdir: /home/brock/Documents/github/qmcpack/nexus configfile: pyproject.toml - plugins: cov-7.0.0 - collected 393 items + plugins: order-1.3.0, cov-7.1.0 + collected 397 items - test_basisset.py ..... [ 1%] - test_bundle.py .. [ 1%] - test_developer.py ... [ 2%] + test_versions.py ..... [ 1%] + test_required_dependencies.py . [ 1%] + test_nexus_imports.py . [ 1%] + test_testing.py .... [ 2%] test_execute.py .. [ 3%] - test_fileio.py ....... [ 4%] - test_gamess_analyzer.py ... [ 5%] - test_gamess_input.py ....... [ 7%] - test_gamess_simulation.py ...... [ 8%] - test_generic.py ... [ 9%] - test_grid_functions.py ...................... [ 15%] - test_hdfreader.py .. [ 15%] - test_machines.py ...................... [ 21%] - test_memory.py .... [ 22%] - test_nexus_base.py ..... [ 23%] - test_nexus_imports.py . [ 23%] - test_numerics.py ............... [ 27%] - test_nxs_redo.py . [ 27%] - test_nxs_sim.py . [ 28%] - test_observables.py .. [ 28%] - test_optional_dependencies.py ....... [ 30%] - test_periodic_table.py ... [ 31%] - test_physical_system.py ....... [ 33%] - test_project_manager.py ........... [ 35%] - test_pseudopotential.py ...... [ 37%] - test_pwscf_analyzer.py ... [ 38%] - test_pwscf_input.py ... [ 38%] - test_pwscf_postprocessor_analyzers.py ... [ 39%] - test_pwscf_postprocessor_input.py ..... [ 40%] - test_pwscf_postprocessor_simulations.py ...... [ 42%] - test_pwscf_simulation.py ...... [ 44%] - test_pyscf_analyzer.py .. [ 44%] - test_pyscf_input.py .... [ 45%] - test_pyscf_simulation.py ..... [ 46%] - test_qdens.py . [ 47%] - test_qdens_radial.py . [ 47%] - test_qmc_fit.py . [ 47%] - test_qmca.py ........... [ 50%] - test_qmcpack_analyzer.py ...... [ 51%] - test_qmcpack_converter_analyzers.py .... [ 52%] - test_qmcpack_converter_input.py .......... [ 55%] - test_qmcpack_converter_simulations.py .................. [ 60%] - test_qmcpack_input.py ............. [ 63%] - test_qmcpack_simulation.py ...... [ 64%] - test_quantum_package_analyzer.py .. [ 65%] - test_quantum_package_input.py .... [ 66%] - test_quantum_package_simulation.py ...... [ 67%] - test_required_dependencies.py . [ 68%] - test_rmg_analyzer.py .. [ 68%] - test_rmg_input.py ...... [ 70%] - test_rmg_simulation.py .. [ 70%] - test_settings.py .. [ 71%] - test_simulation_module.py ......................................... [ 81%] - test_structure.py ................................... [ 90%] - test_testing.py .... [ 91%] - test_unit_converter.py ... [ 92%] - test_vasp_analyzer.py .... [ 93%] - test_vasp_input.py ....... [ 95%] - test_vasp_simulation.py ....... [ 96%] - test_versions.py ..... [ 98%] - test_xmlreader.py ....... [100%] - + test_memory.py .... [ 4%] + test_generic.py ... [ 5%] + test_developer.py ... [ 5%] + test_unit_converter.py ... [ 6%] + test_periodic_table.py ...... [ 8%] + test_numerics.py ............... [ 11%] + test_grid_functions.py ...................... [ 17%] + test_fileio.py ....... [ 19%] + test_hdfreader.py .. [ 19%] + test_xmlreader.py ....... [ 21%] + test_structure.py ................................... [ 30%] + test_physical_system.py ....... [ 31%] + test_basisset.py ..... [ 33%] + test_pseudopotential.py ...... [ 34%] + test_nexus_base.py ..... [ 36%] + test_machines.py ...................... [ 41%] + test_simulation_module.py ......................................... [ 51%] + test_bundle.py .. [ 52%] + test_project_manager.py ........... [ 55%] + test_settings.py .. [ 55%] + test_pwscf_input.py ... [ 56%] + test_pwscf_postprocessor_input.py ..... [ 57%] + test_gamess_input.py ....... [ 59%] + test_pyscf_input.py .... [ 60%] + test_quantum_package_input.py .... [ 61%] + test_rmg_input.py ...... [ 62%] + test_qmcpack_converter_input.py .......... [ 65%] + test_qmcpack_input.py ............. [ 68%] + test_vasp_analyzer.py .... [ 69%] + test_vasp_input.py ....... [ 71%] + test_pwscf_analyzer.py ... [ 72%] + test_pwscf_postprocessor_analyzers.py ... [ 73%] + test_gamess_analyzer.py ... [ 73%] + test_pyscf_analyzer.py .. [ 74%] + test_quantum_package_analyzer.py .. [ 74%] + test_rmg_analyzer.py .. [ 75%] + test_qmcpack_converter_analyzers.py .... [ 76%] + test_qmcpack_analyzer.py ...... [ 77%] + test_vasp_simulation.py ....... [ 79%] + test_pwscf_simulation.py ...... [ 81%] + test_gamess_simulation.py ...... [ 82%] + test_pyscf_simulation.py ..... [ 83%] + test_quantum_package_simulation.py ...... [ 85%] + test_rmg_simulation.py .. [ 85%] + test_pwscf_postprocessor_simulations.py ...... [ 87%] + test_qmcpack_converter_simulations.py .................. [ 91%] + test_qmcpack_simulation.py ...... [ 93%] + test_observables.py .. [ 93%] + test_nxs_redo.py . [ 94%] + test_nxs_sim.py . [ 94%] + test_qmc_fit.py . [ 94%] + test_qdens.py . [ 94%] + test_qdens_radial.py . [ 95%] + test_qmca.py ........... [ 97%] + test_user_examples_alt.py ........ [100%] + + ==================== 397 passed, 43 warnings in 58.38s ===================== + +Some tests may be skipped depending on what dependencies you have available, or if they are marked to be skipped. +Additionally, you may see a number of warnings appear; some of these may be warnings about Nexus, but it is likely that the majority arise from a Nexus dependency. +In general it is safe to ignore these warnings as they likely do not affect the functionality of Nexus. Developer Topics ---------------- @@ -435,74 +365,95 @@ Code coverage can be assessed by using the ``pytest-cov`` plugin (``pip install .. code-block:: bash - >cd nexus - >pytest-cov --cov=nexus + > cd nexus + > pytest --cov=nexus ... - >coverage report - - nexus/basisset.py 631 375 41% - nexus/bundle.py 191 68 64% - nexus/debug.py 12 6 50% - nexus/developer.py 261 97 63% - nexus/execute.py 13 2 85% - nexus/fileio.py 957 373 61% - nexus/gamess.py 102 20 80% - nexus/gamess_analyzer.py 305 149 51% - nexus/gamess_input.py 597 167 72% - nexus/generic.py 817 173 79% - nexus/grid_functions.py 1192 435 64% - nexus/hdfreader.py 215 61 72% - nexus/machines.py 1887 463 75% - nexus/memory.py 60 7 88% - nexus/nexus.py 297 140 53% - nexus/nexus_base.py 74 11 85% - nexus/numerics.py 756 372 51% - nexus/periodic_table.py 1505 24 98% - nexus/physical_system.py 427 73 83% - nexus/plotting.py 22 7 68% - nexus/project_manager.py 234 37 84% - nexus/pseudopotential.py 1225 559 54% - nexus/pwscf.py 198 73 63% - nexus/pwscf_analyzer.py 634 316 50% - nexus/pwscf_data_reader.py 132 120 9% - nexus/pwscf_input.py 1261 563 55% - nexus/pwscf_postprocessors.py 434 56 87% - nexus/pyscf_analyzer.py 3 0 100% - nexus/pyscf_input.py 181 26 86% - nexus/pyscf_sim.py 57 8 86% - nexus/qmcpack.py 344 146 58% - nexus/qmcpack_analyzer.py 457 104 77% - nexus/qmcpack_analyzer_base.py 327 137 58% - nexus/qmcpack_converters.py 507 83 84% - nexus/qmcpack_input.py 3605 1439 60% - nexus/qmcpack_method_analyzers.py 198 64 68% - nexus/qmcpack_property_analyzers.py 205 97 53% - nexus/qmcpack_quantity_analyzers.py 2070 1789 14% - nexus/qmcpack_result_analyzers.py 285 142 50% - nexus/quantum_package.py 253 141 44% - nexus/quantum_package_analyzer.py 3 0 100% - nexus/quantum_package_input.py 338 164 51% - nexus/simulation.py 1019 169 83% - nexus/structure.py 3830 2055 46% - nexus/superstring.py 311 199 36% - nexus/testing.py 409 67 84% - nexus/unit_converter.py 121 4 97% - nexus/vasp.py 94 15 84% - nexus/vasp_analyzer.py 548 73 87% - nexus/vasp_input.py 906 412 55% - nexus/versions.py 335 50 85% - nexus/xmlreader.py 260 54 79% - -The first column is the total number of statements, the second is the number not yet covered by the tests and the third is the percent covered. By averaging the third column, you can tell roughly what percent of Nexus is covered by testing. From the testing shown above, code coverage is at ~67.5%. + > coverage report + + Name Stmts Miss Cover + --------------------------------------------------------- + nexus/__init__.py 305 99 68% + nexus/_bin.py 25 25 0% + nexus/basisset.py 645 387 40% + nexus/bin/nxs-redo 90 31 66% + nexus/bin/nxs-sim 148 62 58% + nexus/bin/qdens 846 438 48% + nexus/bin/qdens-radial 282 84 70% + nexus/bin/qmc-fit 380 186 51% + nexus/bin/qmca 887 326 63% + nexus/bundle.py 191 68 64% + nexus/debug.py 12 6 50% + nexus/developer.py 265 88 67% + nexus/execute.py 14 2 86% + nexus/fileio.py 1019 407 60% + nexus/gamess.py 151 62 59% + nexus/gamess_analyzer.py 306 131 57% + nexus/gamess_input.py 593 167 72% + nexus/gaussian_process.py 943 943 0% + nexus/generic.py 842 184 78% + nexus/grid_functions.py 1641 689 58% + nexus/hdfreader.py 205 59 71% + nexus/machines.py 2593 705 73% + nexus/memory.py 60 7 88% + nexus/nexus_base.py 76 10 87% + nexus/nexus_version.py 2 0 100% + nexus/numerics.py 904 461 49% + nexus/numpy_extensions.py 7 1 86% + nexus/observables.py 891 492 45% + nexus/periodic_table.py 301 4 99% + nexus/physical_system.py 429 67 84% + nexus/project_manager.py 233 37 84% + nexus/pseudopotential.py 1675 1003 40% + nexus/pwscf.py 216 86 60% + nexus/pwscf_analyzer.py 653 283 57% + nexus/pwscf_data_reader.py 130 120 8% + nexus/pwscf_input.py 1387 494 64% + nexus/pwscf_postprocessors.py 517 113 78% + nexus/pyscf_analyzer.py 3 0 100% + nexus/pyscf_input.py 285 44 85% + nexus/pyscf_sim.py 64 14 78% + nexus/qmcpack.py 1044 789 24% + nexus/qmcpack_analyzer.py 456 106 77% + nexus/qmcpack_analyzer_base.py 326 136 58% + nexus/qmcpack_converters.py 673 215 68% + nexus/qmcpack_input.py 4440 1906 57% + nexus/qmcpack_method_analyzers.py 196 64 67% + nexus/qmcpack_property_analyzers.py 204 100 51% + nexus/qmcpack_quantity_analyzers.py 2095 1818 13% + nexus/qmcpack_result_analyzers.py 289 144 50% + nexus/quantum_package.py 253 141 44% + nexus/quantum_package_analyzer.py 3 0 100% + nexus/quantum_package_input.py 337 164 51% + nexus/rmg.py 33 10 70% + nexus/rmg_analyzer.py 293 265 10% + nexus/rmg_input.py 682 148 78% + nexus/simulation.py 1055 185 82% + nexus/structure.py 4121 2099 49% + nexus/template_simulation.py 64 64 0% + nexus/testing.py 451 87 81% + nexus/unit_converter.py 120 2 98% + nexus/utilities.py 56 16 71% + nexus/vasp.py 93 15 84% + nexus/vasp_analyzer.py 547 73 87% + nexus/vasp_input.py 958 454 53% + nexus/versions.py 348 52 85% + nexus/xmlreader.py 298 53 82% + --------------------------------------------------------- + TOTAL 39651 17491 56% + +The first column is the total number of statements, the second is the number not yet covered by the tests and the third is the percent covered. At the bottom is the sum total of all covered lines, all missed lines, and the average coverage percent. To obtain an annotated view of the statements in the source that are not yet covered, run: .. code-block:: bash - > pytest --cov=nexus --cov-report html + > pytest --cov=nexus --cov-report=html -Open ``htmlcov/index.html`` in a browser to view the report. More information regarding the ``coverage`` tool can be found at https://coverage.readthedocs.io/en/v4.5.x/. +Open ``htmlcov/index.html`` in a browser to view the report. More information regarding the ``coverage`` tool can be found at https://coverage.readthedocs.io/en/latest/. +.. note:: + If you are planning on adding a new feature to Nexus, please add a test for the new feature. + Additionally, if you are planning on changing an existing Nexus feature, you must ensure that you either write a test for it, update the existing test, or ensure that your changes do not fail the existing test; your changes will not get merged otherwise! Creating Portable Nexus Builds ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -512,7 +463,7 @@ With recent changes to Nexus's structure, it has become possible to build binary Wheel files are compressed ZIP-format archives that are officially recommended by the `Python Packaging Authority (PyPA) `__ and can be built by anyone with the right tools. To get started, you must have a tool capable of building a project; here we will be describing how to use ``uv`` for building distributions. First, start by cloning the QMCPACK GitHub repository and navigating to the ``nexus`` directory. -Next, though this step is not always necessary, it is recommended to run ``nxs-test`` to ensure you have a clean Nexus installation. +Next, though this step is not always necessary, it is recommended to run ``pytest`` to ensure you have a clean Nexus installation. Finally, you can run the command ``uv build``, which will create a ``qmcpack/nexus/dist`` directory, and build two files to go in it. The first is a tar archive of the source code, and the second is a ``.whl`` file. This wheel file is then usable as an installation source, which you can access via the following command (if you are in a virtual environment): diff --git a/nexus/docs/requirements.txt b/nexus/docs/requirements.txt index 0f5ee9828b..50ce02358a 100644 --- a/nexus/docs/requirements.txt +++ b/nexus/docs/requirements.txt @@ -12,13 +12,13 @@ certifi==2026.1.4 # via requests charset-normalizer==3.4.4 # via requests -docutils==0.22.4 +docutils==0.21.2 # via # pybtex-docutils # sphinx # sphinx-rtd-theme # sphinxcontrib-bibtex -idna==3.11 +idna==3.15 # via requests imagesize==1.4.1 # via sphinx @@ -42,22 +42,20 @@ pyyaml==6.0.3 # via pybtex requests==2.33.0 # via sphinx -roman-numerals==4.1.0 - # via sphinx snowballstemmer==3.0.1 # via sphinx -sphinx==9.1.0 +sphinx==8.1.3 # via - # -r requirements.in + # -r docs/requirements.in # sphinx-rtd-theme # sphinxcontrib-bibtex # sphinxcontrib-jquery sphinx-rtd-theme==3.1.0 - # via -r requirements.in + # via -r docs/requirements.in sphinxcontrib-applehelp==2.0.0 # via sphinx sphinxcontrib-bibtex==2.6.5 - # via -r requirements.in + # via -r docs/requirements.in sphinxcontrib-devhelp==2.0.0 # via sphinx sphinxcontrib-htmlhelp==2.1.0 @@ -70,5 +68,7 @@ sphinxcontrib-qthelp==2.0.0 # via sphinx sphinxcontrib-serializinghtml==2.0.0 # via sphinx -urllib3==2.6.3 +tomli==2.4.1 + # via sphinx +urllib3==2.7.0 # via requests diff --git a/nexus/docs/user-scripts.rst b/nexus/docs/user-scripts.rst index 9ea979bc2a..5dfd409aed 100644 --- a/nexus/docs/user-scripts.rst +++ b/nexus/docs/user-scripts.rst @@ -144,9 +144,16 @@ machine. generate_only = True, # only write input files, do not run sleep = 3, # check on jobs every 3 seconds pseudo_dir = './pseudopotentials', # path to PP file collection - machine = 'ws8' # local machine is an 8 core workstation + machine = 'ws' # automatically detect the number of cores ) +.. tip:: + + Specifying the number of cores in a workstation with, e.g., ``machine = "ws8"`` for + an 8-core workstation is still possible, however many users will likely want to + switch to using the new automatic core count functionality in Nexus, which only + requires specifying ``machine = "ws"`` (demonstrated in the above code). + A few additional parameters are available in ``settings`` to control where runs are performed, where output data is gathered, and whether to print job status information. More detailed information about machines diff --git a/nexus/nexus/__init__.py b/nexus/nexus/__init__.py index 3d5ea94c47..9dabe79c31 100644 --- a/nexus/nexus/__init__.py +++ b/nexus/nexus/__init__.py @@ -22,17 +22,20 @@ #====================================================================# import os +import sys +import importlib +from importlib.metadata import PackageNotFoundError from .nexus_version import nexus_version -from .versions import current_versions, policy_versions, check_versions from .generic import generic_settings from .developer import obj, error, log from .debug import ci +from .utilities import path_string from .nexus_base import NexusCore, nexus_core, nexus_noncore, nexus_core_noncore, restore_nexus_core_defaults, nexus_core_defaults -from .machines import Job, job, Machine, Supercomputer, get_machine -from .simulation import generate_simulation, input_template, multi_input_template, generate_template_input, generate_multi_template_input, graph_sims -from .project_manager import ProjectManager +from .machines import Job, job, Machine, Supercomputer, get_machine, get_cpu_cores, Workstation +from .simulation import generate_simulation, input_template, multi_input_template, generate_template_input, generate_multi_template_input, graph_sims, DynamicProcess +from .project_manager import ProjectManager, DynamicWorkflowManager, workflow_manager from .structure import Structure, generate_structure, generate_cell, read_structure from .physical_system import PhysicalSystem, generate_physical_system @@ -85,6 +88,7 @@ def run_project(*args,**kwargs): return pm #end def run_project + # test needed # read input function # place here for now as it depends on all other input functions @@ -127,7 +131,7 @@ class Settings(NexusCore): pseudo_dir sleep local_directory remote_directory monitor skip_submit load_images stages verbose debug trace progress_tty - graph_sims command_line + graph_sims command_line dynamic '''.split()) core_process_vars = set(''' @@ -191,6 +195,17 @@ def error(self,message,header='settings',exit=True,trace=True): # sets up Nexus core class behavior and passes information to broader class structure def __call__(self,**kwargs): kwargs = obj(**kwargs) + # Ensure no pathlib.Path objects are stored + core_path_vars = ( + "runs", + "results", + "pseudo_dir", + "local_directory", + "remote_directory", + ) + for var in core_path_vars: + if var in kwargs: + kwargs[var] = path_string(kwargs[var]) # guard against invalid settings not_allowed = set(kwargs.keys()) - Settings.allowed_vars @@ -212,15 +227,82 @@ def __call__(self,**kwargs): NexusCore.write_splash() # print version information + self.log("Checking current machine for Nexus dependencies...\n") + pkg_sort = { + "numpy": 0, + "scipy": 1, + "h5py": 2, + "matplotlib": 3, + "spglib": 4, + "cif2cell": 5, + "pydot": 6, + "seekpath": 7, + } + try: - from .versions import versions - if versions is not None: - err,s,serr = versions.check(write=False,full=True) - self.log(s) - #end if - except Exception: - pass - #end try + nxs_requirements = importlib.metadata.requires("nexus") + nxs_deps = {} + for req in nxs_requirements: + pkg_name = req.split("=")[0][:-1] + pkg_ver_min = req.split(">=")[-1] + if ";" in pkg_ver_min: + pkg_ver_min = pkg_ver_min.split(";")[0] + status = "optional" + else: + status = "required" + + nxs_deps[pkg_name] = {"min_ver": pkg_ver_min, "status": status} + except PackageNotFoundError: + nxs_deps = { + "numpy": {"min_ver": "x.x.x", "status": "required"}, + "scipy": {"min_ver": "x.x.x", "status": "optional"}, + "h5py": {"min_ver": "x.x.x", "status": "optional"}, + "matplotlib": {"min_ver": "x.x.x", "status": "optional"}, + "spglib": {"min_ver": "x.x.x", "status": "optional"}, + "cif2cell": {"min_ver": "x.x.x", "status": "optional"}, + "pydot": {"min_ver": "x.x.x", "status": "optional"}, + "seekpath": {"min_ver": "x.x.x", "status": "optional"}, + } + + nxs_deps = {k:v for k, v in sorted(nxs_deps.items(), key=lambda x: pkg_sort.get(x[0], 1000))} + + available_pkgs = {} + for module in nxs_deps.keys(): + if importlib.util.find_spec(module) is not None: + available_pkgs[module] = importlib.metadata.version(module) + else: + available_pkgs[module] = "Unavailable" + + version_text = "" + + name_align = max([len(i) for i in nxs_deps.keys()]) + version_text += " Currently Available Nexus Dependencies:\n" + version_text += f" {'Python':<{name_align}} = {sys.version.split()[0]}\n" + for pkg_name, pkg_ver in available_pkgs.items(): + version_text += f" {pkg_name:<{name_align}} = {pkg_ver:<11} ({nxs_deps[pkg_name]['status']})\n" + + version_text += "\n" + version_text += " Recommended Nexus Dependencies:\n" + version_text += f" {'Python':<{name_align}} >= 3.10.0\n" + for pkg_name, pkg_info in nxs_deps.items(): + version_text += f" {pkg_name:<{name_align}} >= {pkg_info['min_ver']:<10} ({pkg_info['status']})\n" + + version_text += "\n" + missing_deps = set(nxs_deps) - set([i for i, a in available_pkgs.items() if a != "Unavailable"]) + if len(missing_deps) > 0: + version_text += " Required dependencies are met,\n" + version_text += " however some optional dependencies are missing.\n" + version_text += " Some features of Nexus may be unavailable.\n\n" + + version_text += " Missing dependencies:\n" + for missing in missing_deps: + version_text += f" - {missing} ({nxs_deps[pkg_name]['status']})\n" + else: + version_text += " All dependencies are present.\n" + + version_text += "\n" + + self.log(version_text) self.log('Applying user settings') @@ -422,6 +504,17 @@ def process_machine_settings(self,mset): #end if if 'machine' in mset: machine_name = mset.machine + if machine_name in ("ws", "workstation"): + self.log("Automatically detecting physical CPU cores for workstation...", n=1) + n_cores = get_cpu_cores() + self.log(f"Using {n_cores} core workstation", n=1) + machine_name = f"ws{n_cores}" + + if not Machine.exists(machine_name): + # Register a workstation with the determined number of cores + # if there is not already one that exists. + Workstation(machine_name, n_cores, 'mpirun') + if not Machine.exists(machine_name): self.error('machine {0} is unknown'.format(machine_name)) #end if @@ -530,9 +623,9 @@ def process_core_settings(self,kw): if 'file_locations' in kw: fl = kw.file_locations if isinstance(fl,str): - nexus_core.file_locations.extend([fl]) + nexus_core.file_locations.extend([path_string(fl)]) else: - nexus_core.file_locations.extend(list(fl)) + nexus_core.file_locations.extend([path_string(f) for f in fl]) #end if #end if if 'pseudo_dir' not in kw: diff --git a/nexus/nexus/basisset.py b/nexus/nexus/basisset.py index 4c5c53e252..29a22f987e 100644 --- a/nexus/nexus/basisset.py +++ b/nexus/nexus/basisset.py @@ -9,6 +9,7 @@ from .periodic_table import Elements from .developer import DevBase, obj, error, to_str, unavailable from .fileio import TextFile +from .utilities import path_string try: import matplotlib.pyplot as plt @@ -109,6 +110,7 @@ def __init__(self,filepath=None): self.filename = None self.location = None if filepath is not None: + filepath = path_string(filepath) self.filename = os.path.basename(filepath) self.location = os.path.realpath(filepath) elem_label = self.filename.split('.')[0] @@ -154,6 +156,7 @@ def read(self,filepath=None): #end if file = TextFile(filepath) self.read_file(file) + file.close() #end def read def read_file(self,file): @@ -319,7 +322,8 @@ def read(self,filepath,format=None): #end if #self.name = split_delims(os.path.split(filepath)[1])[0] self.name = os.path.split(filepath)[1].split('.')[0] - text = open(filepath,'r').read() + with open(filepath, "r") as f: + text = f.read() self.read_text(text,format) #end def read @@ -332,7 +336,8 @@ def write(self,filepath=None,format=None): #end if text = self.write_text(format) if filepath is not None: - open(filepath,'w').write(text) + with open(filepath,'w') as fobj: + fobj.write(text) #end if return text #end def write diff --git a/nexus/nexus/bin/eshdf b/nexus/nexus/bin/eshdf index c08bf48377..1965d6bd2d 100755 --- a/nexus/nexus/bin/eshdf +++ b/nexus/nexus/bin/eshdf @@ -6,6 +6,16 @@ import sys from pathlib import Path from optparse import OptionParser +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) + # Non-standard Python library imports import numpy as np diff --git a/nexus/nexus/bin/nxs-redo b/nexus/nexus/bin/nxs-redo index bf4b352ed1..3082fef45f 100755 --- a/nexus/nexus/bin/nxs-redo +++ b/nexus/nexus/bin/nxs-redo @@ -1,9 +1,20 @@ #! /usr/bin/env python3 import os +import sys from pathlib import Path from optparse import OptionParser +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) + # Copied from qmca. Modification must done on qmca first # Locate and import the closely coupled Nexus module search_basepath = Path(__file__).resolve().parent.parent diff --git a/nexus/nexus/bin/nxs-sim b/nexus/nexus/bin/nxs-sim index ff944a474a..66af5db4ae 100755 --- a/nexus/nexus/bin/nxs-sim +++ b/nexus/nexus/bin/nxs-sim @@ -1,9 +1,20 @@ #! /usr/bin/env python3 import os +import sys from pathlib import Path from optparse import OptionParser +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) + # Copied from qmca. Modification must done on qmca first # Locate and import the closely coupled Nexus module search_basepath = Path(__file__).resolve().parent.parent diff --git a/nexus/nexus/bin/nxs-test b/nexus/nexus/bin/nxs-test index f769485f78..827c68818b 100755 --- a/nexus/nexus/bin/nxs-test +++ b/nexus/nexus/bin/nxs-test @@ -1,2582 +1,77 @@ #! /usr/bin/env python3 -import os -import sys -import shutil -import traceback -from optparse import OptionParser - -# find the path to the nxs-test executable and its parent directory -scriptpath=os.path.realpath(__file__) -parent_dir=os.path.dirname(os.path.dirname(scriptpath)) - -# allow override during install -host_dir = None -if host_dir is not None: - parent_dir = host_dir -#end if - -# save nexus directories -library_dir = os.path.dirname(parent_dir) -test_dir = os.path.join(parent_dir,'tests') -reference_dir = os.path.join(parent_dir,'tests/reference') -example_dir = os.path.join(parent_dir,'examples') - -# ensure that nxs-test executable is resident in a nexus directory tree -dirs_check = [ - "tests/", - "bin/", - "basisset.py", - "bundle.py", - "debug.py", - "developer.py", - "execute.py", - "fileio.py", - "gamess_analyzer.py", - "gamess_input.py", - "gamess.py", - "gaussian_process.py", - "generic.py", - "grid_functions.py", - "hdfreader.py", - "__init__.py", - "machines.py", - "memory.py", - "nexus_base.py", - "nexus_version.py", - "numerics.py", - "observables.py", - "periodic_table.py", - "physical_system.py", - "project_manager.py", - "pseudopotential.py", - "pwscf_analyzer.py", - "pwscf_data_reader.py", - "pwscf_input.py", - "pwscf_postprocessors.py", - "pwscf.py", - "pyscf_analyzer.py", - "pyscf_input.py", - "pyscf_sim.py", - "qmcpack_analyzer_base.py", - "qmcpack_analyzer.py", - "qmcpack_converters.py", - "qmcpack_input.py", - "qmcpack_method_analyzers.py", - "qmcpack_property_analyzers.py", - "qmcpack.py", - "qmcpack_quantity_analyzers.py", - "qmcpack_result_analyzers.py", - "quantum_package_analyzer.py", - "quantum_package_input.py", - "quantum_package.py", - "rmg_analyzer.py", - "rmg_input.py", - "rmg.py", - "_bin.py", - "simulation.py", - "structure.py", - "template_simulation.py", - "testing.py", - "unit_converter.py", - "utilities.py", - "vasp_analyzer.py", - "vasp_input.py", - "vasp.py", - "versions.py", - "xmlreader.py", -] -for d in dirs_check: - pd = os.path.join(parent_dir,d) - if not os.path.exists(pd): - print('nxs-test executable is not run within a Nexus directory tree\nthe following directories must be present: {0}\nthe following directories are present: {1}\nexecutable launched from path: {2}'.format(dirs_check,os.listdir(parent_dir),parent_dir)) - exit(1) - #end if -#end for - -# enforce association between nxs-test executable and Nexus library -sys.path.insert(0,library_dir) - -# add unit test modules -#sys.path.append(os.path.realpath(os.path.join(__file__,'..','..','nexus','tests'))) - -unit_test_module_lists = dict() -unit_test_modules = dict() - -import inspect -import importlib - -def import_unit_test_module_list(module_name): - if module_name not in unit_test_module_lists: - module = importlib.import_module(module_name) - unit_test_list = [] - for name,member in inspect.getmembers(module): - if name.startswith('test_') and inspect.isfunction(member): - unit_test = member - unit_test_list.append((name,unit_test)) - #end if - #end for - unit_test_module_lists[module_name] = unit_test_list - #end if - return unit_test_module_lists[module_name] -#end def import unit_test_module_list - - -def import_unit_test_module(module_name): - if module_name not in unit_test_modules: - unit_test_list = import_unit_test_module_list(module_name) - unit_test_modules[module_name] = dict(unit_test_list) - #end if - return unit_test_modules[module_name] -#end def import unit_test_module - - -def import_from_unit_test_module(module_name,test_name): - module = import_unit_test_module(module_name) - if test_name not in module: - print('function "{}" is not in module "{}"\nfunctions present: {}'.format(test_name,module_name,sorted(module.keys()))) - exit(1) - #end if - return module[test_name] -#end def import_from_unit_test_module - - -# exception indicating test failure -class NexusTestFail(Exception): - None -#end class NexusTestFail - -# exception indicating that developer constructed test incorrectly -class NexusTestMisconstructed(Exception): - None -#end class NexusTestMisconstructed - -# exception used during detailed developer checks of the testing system -class NexusTestTripped(Exception): - None -#end class NexusTestTripped - - - - -class NexusTestBase(object): - nexus_test_dir = '.nexus_test' # nxs-test directory - - launch_path = None # path from which nxs-test exe was launched - current_test = None # current NexusTest - current_label = '' # current nlabel() - test_count = 0 # current test count - label_count = 0 # current label count in NexusTest.operation() - current_assert = 0 # current assert count - - assert_trip = -1 # developer tool to trip assert's one by one - # if set to n, an exception will be raised for the - # n-th assert call - - # keep a running count of assert calls - @staticmethod - def assert_called(): - NexusTestBase.current_assert+=1 - ca = NexusTestBase.current_assert - if ca==NexusTestBase.assert_trip: - raise NexusTestTripped - #end if - #end def assert_called - - # provide a directory path to place test output data in - @staticmethod - def test_path(): - test = NexusTestBase.current_test - label = NexusTestBase.current_label - label = label.replace(' ','_').replace('-','_') - tcount = str(NexusTestBase.test_count).zfill(2) - lcount = str(NexusTestBase.label_count).zfill(2) - if test.test_dir is None: - test_dir = '{0}_{1}'.format(tcount,test.name) - else: - test_dir = test.test_dir - #end if - label_dir = '{0}_{1}'.format(lcount,label) - ntdir = NexusTestBase.nexus_test_dir - nlpath = NexusTestBase.launch_path - if len(label)==0: - testpath = os.path.join(nlpath,ntdir,test_dir) - else: - testpath = os.path.join(nlpath,ntdir,test_dir,label_dir) - #end if - return testpath - #end def test_path - - @staticmethod - def test_path_from_dir(test_dir): - ntdir = NexusTestBase.nexus_test_dir - nlpath = NexusTestBase.launch_path - return os.path.join(nlpath,ntdir,test_dir) - #end def test_path_from_dir -#end class NexusTestBase - - - -# class used to divert log output when desired -class FakeLog: - def __init__(self): - self.reset() - #end def __init__ - - def reset(self): - self.s = '' - #end def reset - - def write(self,s): - self.s+=s - #end def write - - def close(self): - None - #end def close -#end class FakeLog - - -# dict to temporarily store logger when log output is diverted -logging_storage = dict() - - -# developer function interface for test creation below - -# label a section of tests -def nlabel(label): - os.chdir(NexusTestBase.launch_path) - NexusTestBase.current_label = label - NexusTestBase.label_count += 1 - NexusTestBase.current_test.subtests.append(label) -#end def nlabel - - -# divert nexus log output -def nlog_divert(): - from nexus.generic import generic_settings,object_interface - logging_storage['devlog'] = generic_settings.devlog - logging_storage['objlog'] = object_interface._logfile - logfile = FakeLog() - generic_settings.devlog = logfile - object_interface._logfile = logfile -#end def nlog_divert - - -# restore nexus log output -def nlog_restore(): - from nexus.generic import generic_settings,object_interface - generic_settings.devlog = logging_storage['devlog'] - object_interface._logfile = logging_storage['devlog'] -#end def nlog_restore - - -# logging functions for tests -def nlog(msg,n=0,indent=' '): - if len(msg)>0: - indent = n*indent - msg=indent+msg.replace('\n','\n'+indent)+'\n' - #end if - sys.stdout.write(msg) -#end def nlog - -def nmessage(msg,header=None,n=0): - if header is None: - nlog(msg,n=n) - else: - nlog(header,n=n) - nlog(msg,n=n+1) - #end if -#end def nmessage - -def nerror(msg,header='nexus test',n=0): - nmessage(msg,header+' error:',n=n) - sys.exit(1) -#end def nerror - - -# enter the current testing directory -def nenter(path=None,preserve=False,relative=False): - if not relative: - testpath = NexusTestBase.test_path() - if path is None: - path = testpath - else: - path = os.path.join(testpath,path) - #end if - #end if - if not preserve and os.path.exists(path): - try: - shutil.rmtree(path) - except Exception as e: - if os.path.exists(path): - raise e - #end if - #end try - #end if - if not os.path.exists(path): - os.makedirs(path) - #end if - os.chdir(path) - NexusTestBase.entered = True - return path -#end def nenter - - -# leave the current testing directory -def nleave(): - os.chdir(NexusTestBase.launch_path) - NexusTestBase.entered = False -#end def nleave - - -# create multiple directories in the local test directory -def ncreate_dirs(*dirs): - if not NexusTestBase.entered: - raise NexusTestMisconstructed - #end if - for dir in dirs: - if not os.path.exists(dir): - os.makedirs(dir) - #end if - #end for -#end def ncreate_dirs - - -# create a single directory, optionally filled with files -def ncreate_dir(dir,files): - ncreate_dirs(dir) - filepaths = [os.path.join(dir,file) for file in files] - ncreate_files(*filepaths) -#end def ncreate_dir - - -# create a set of empty files in the local test directory -def ncreate_files(*files): - if not NexusTestBase.entered: - raise NexusTestMisconstructed - #end if - for file in files: - if not os.path.exists(file): - open(file,'w').close() - #end if - #end for -#end def ncreate_files - - -# declare that a test has passed -def npass(): - None -#end def npass - - -# declare that a test has failed -def nfail(msg=''): - exception = NexusTestFail(msg) - raise exception -#end def nfail - - -# check an assertion -def nassert(result): - if not isinstance(result,bool): - raise NexusTestMisconstructed - elif not result: - nfail() - else: - npass() - #end if - NexusTestBase.assert_called() -#end def nassert - - -# run a unit test from an external file -def nunit(test_name): - module_name = 'nexus.tests.test_'+NexusTestBase.current_test.name - if not test_name.startswith('test_'): - test_name = 'test_'+test_name - #end if - unit_test = import_from_unit_test_module(module_name,test_name) - load_external_unit_tests() - run_external_unit_test(test_name,unit_test) -#end def nunit - - -# run all uncalled unit tests from an external file -def nunit_all(): - nexus_test = NexusTestBase.current_test - module_name = 'nexus.tests.test_'+NexusTestBase.current_test.name - module = import_unit_test_module(module_name) - load_external_unit_tests() - uncalled_tests = sorted(nexus_test.unit_tests-nexus_test.unit_tests_called) - for test_name in uncalled_tests: - unit_test = module[test_name] - run_external_unit_test(test_name,unit_test) - #end for -#end def nunit_all - - -# ensure all external unit tests are loaded -def load_external_unit_tests(): - nexus_test = NexusTestBase.current_test - if len(nexus_test.unit_tests)==0: - module_name = 'nexus.tests.test_'+nexus_test.name - module = import_unit_test_module(module_name) - nexus_test.unit_tests = set(module.keys()) - #end if -#end def load_external_unit_tests - - -# actually execute the unit test (not to be called directly within a Nexus test) -def run_external_unit_test(test_name,unit_test): - nexus_test = NexusTestBase.current_test - if test_name not in nexus_test.unit_tests: - raise NexusTestMisconstructed('unit test "{}" does not exist for function "{}"'.format(test_name,nexus_test.name)) - elif test_name in nexus_test.unit_tests_called: - raise NexusTestMisconstructed('unit test "{}" has already been called in function "{}"'.format(test_name,nexus_test.name)) - #end if - nlabel(test_name) - nexus_test.unit_tests_called.add(test_name) - unit_test() -#end def run_external_unit_test - - -# class to represent a test -# a test is created by writing a single function -# each test function contains subtests labeled with nlabel -# each subtest has a collection of assert statements, etc -class NexusTest(NexusTestBase): - - status_options = dict( - unused = 0, - passed = 1, - failed = 2, - ) - - status_map = dict() - for k,v in status_options.items(): - status_map[v] = k - #end for - - test_list = [] - test_dict = {} - - # capture launch path and clear out any old test data - # to be called once at user launch - @staticmethod - def setup(): - NexusTestBase.launch_path = os.getcwd() - nexus_test_dir = './'+NexusTestBase.nexus_test_dir - #end def setup - - - # register the current test object in the global test list - def __init__(self,operation,name=None,op_inputs=None,test_dir=None,optional=False): - if not callable(operation): - raise NexusTestMisconstructed - #end if - if name is None: - name = operation.__name__ - elif not isinstance(name,str): - raise NexusTestMisconstructed - #end if - if op_inputs is not None and not isinstance(op_inputs,(tuple,dict)): - raise NexusTestMisconstructed - #end if - if test_dir is not None and not isinstance(test_dir,str): - raise NexusTestMisconstructed - #end if - self.name = name - self.operation = operation - self.op_inputs = op_inputs - self.test_dir = test_dir - self.optional = optional - self.exception = None - self.status = NexusTest.status_options['unused'] - self.unit_tests = set() # complete set of unit tests - self.unit_tests_called = set() # set of unit tests called so far - self.subtests = [] # list of subtests called - NexusTest.test_list.append(self) - NexusTest.test_dict[self.name] = self - #end def __init__ - - - @property - def unused(self): - return self.status==NexusTest.status_options['unused'] - #end def unused - - @property - def passed(self): - return self.status==NexusTest.status_options['passed'] - #end def passed - - @property - def failed(self): - return self.status==NexusTest.status_options['failed'] - #end def failed - - - # run the current test - def run(self): - from nexus.testing import check_final_state - - nleave() - NexusTestBase.current_test = self - NexusTestBase.current_label = '' - NexusTestBase.test_count += 1 - NexusTestBase.label_count = 0 - failed = False - try: - if self.op_inputs is None: - self.operation() - elif isinstance(self.op_inputs,tuple): - self.operation(*self.op_inputs) - elif isinstance(self.op_inputs,dict): - self.operation(**self.op_inputs) - else: - raise NexusTestMisconstructed - #end if - check_final_state() - self.status=NexusTest.status_options['passed'] - except Exception as e: - t,v,tb = sys.exc_info() - self.exception = e - self.traceback = tb - self.status=NexusTest.status_options['failed'] - failed = True - #end try - uncalled_unit_tests = self.unit_tests-self.unit_tests_called - if not failed and len(uncalled_unit_tests)>0: - raise NexusTestMisconstructed('not all unit tests were called\n uncalled unit tests: {}\n please add these either by calling "nunit" for each of them\n or by calling "nunit_all" at the end of function "{}"'.format(sorted(uncalled_unit_tests),self.name)) - #end if - #end def run - - - # generate a message describing the outcome of the test - def message(self): - s = '' - s+='Test name : {0}\n'.format(self.name) - status = NexusTest.status_map[self.status] - if self.failed and self.exception is not None:# and not isinstance(self.exception,NexusTestFail): - if len(NexusTestBase.current_label)>0: - s+='Test sublabel : {0}\n'.format(NexusTestBase.current_label) - #end if - e = self.exception - btrace = traceback.format_tb(self.traceback) - if isinstance(e,NexusTestFail): - btrace = btrace[:-1] - msg = str(e) - if len(msg)>0: - s+='Test exception: {0}\n'.format('\n '+msg.replace('\n','\n ')) - #end if - elif isinstance(e,NexusTestMisconstructed): - btrace = btrace[:-1] - s+='Test exception: Nexus test is misconstructed. Please contact developers.\n' - else: - s+='Test exception: "{0}"\n'.format(e.__class__.__name__+': '+str(e).replace('\n','\n ')) - #end if - s+='Test backtrace:\n' - for s2 in btrace: - s+=s2 - #end for - #end if - return s - #end def message -#end class NexusTest - - - - -#===============================================# -# testing infrastructure above, tests below # -#===============================================# - - - -def versions(): - nunit('import') - - nunit('constants') - - nunit('time') - - nunit('version_processing') - - nunit('versions_object') - - nunit_all() -#end def versions - - - -def required_dependencies(): - nunit('numpy_available') - - nunit_all() -#end def required_dependencies - - - -def nexus_imports(): - nunit('imports') - - nunit_all() -#end def nexus_imports - - - -def testing(): - nunit('import') - - nunit('value_checks') - - nunit('object_checks') - - nunit('text_checks') - - nunit_all() -#end def testing - - - -def execute(): - nunit('import') - - nunit('execute') - - nunit_all() -#end def execute - - - -def memory(): - nunit('import') - - nunit('memory') - - nunit('resident') - - nunit('stacksize') - - nunit_all() -#end def memory - - - -def generic_operation(): - nunit('logging') - - nunit('intrinsics') - - nunit('extensions') - - nunit_all() -#end def generic_operation - - - -def developer(): - nunit('import') - - nunit('unavailable') - - nunit('valid_variable_name') - - nunit_all() -#end def developer - - - -def unit_converter(): - nunit('import') - - nunit('convert') - - nunit('convert_scalar_to_all') - - nunit_all() -#end def unit_converter - - - -def periodic_table(): - nunit('import') - - nunit('periodic_table') - - nunit('call_elements') - - nunit('is_element') - - nunit('element_set') - - nunit('representation') - - nunit_all() -#end def periodic_table - - - -def numerics(): - nunit('import') - - nunit('ndgrid') - - nunit('distance_table') - - nunit('nearest_neighbors') - - nunit('simplestats') - - nunit('simstats') - - nunit('equilibration_length') - - nunit('jackknife') - - nunit('morse') - - nunit('eos') - - nunit_all() -#end def numerics - - - -def grid_functions(): - nunit('imports') - - # supporting functions - nunit('coord_conversion') - - nunit('unit_grid_points') - - nunit('parallelotope_grid_points') - - nunit('spheroid_grid_points') - - # Grid tests - nunit('grid_initialization') - - nunit('parallelotope_grid_initialization') - - nunit('grid_reset') - - nunit('grid_set_operations') - - nunit('grid_copy') - - nunit('grid_translate') - - nunit('grid_reshape') - - nunit('grid_unit_points') - - nunit('grid_cell_indices') - - nunit('grid_inside') - - nunit('grid_project') - - nunit('grid_radius') - - nunit('grid_axes_volume') - - nunit('grid_volume') - - nunit('grid_cell_volumes') - - nunit('grid_unit_metric') - - nunit('grid_function_initialization') - - # GridFunction tests - - # any remaining tests - nunit_all() -#end def grid_functions - - - -def fileio(): - nunit('files') - - nunit('import') - - nunit('textfile') - - nunit('xsffile') - - nunit('xsffile_density') - - nunit('poscar_file') - - nunit('chgcar_file') - - nunit_all() -#end def fileio - - - -def hdfreader(): - nunit('import') - - nunit_all() -#end def hdfreader - - - -def xmlreader(): - nunit('files') - - nunit('import') - - nunit('read') - - nunit('parse_string') - - nunit('find_pair') - - nunit('remove_pair_sections') - - nunit('remove_empty_lines') - - nunit_all() -#end def xmlreader - - - -def structure(): - - nunit('files') - - nunit('import') - - nunit('empty_init') - - nunit('reference_inputs') - - nunit('direct_init') - - nunit('generate_init') - - nunit('crystal_init') - - nunit('change_units') - - nunit('rotate') - - nunit('diagonal_tiling') - - nunit('matrix_tiling') - - nunit('gen_molecule') - - nunit('gen_diamond_direct') - - nunit('gen_diamond_lattice') - - nunit('gen_graphene') - - nunit('read_write') - - nunit('bounding_box') - - nunit('opt_tiling') - - nunit('unit_coords') - - nunit('monkhorst_pack_kpoints') - - nunit('count_kshells') - - nunit('rinscribe') - - nunit('rwigner') - - nunit('volume') - - nunit('min_image_distances') - - nunit('freeze') - - nunit('interpolate') - - nunit_all() -#end def structure - - - -def physical_system(): - nunit('import') - - nunit('particle_initialization') - - nunit('physical_system_initialization') - - nunit('change_units') - - nunit('rename') - - nunit('tile') - - nunit('kf_rpa') - - nunit_all() -#end def physical_system - - - -def basisset(): - nunit('files') - - nunit('import') - - nunit('basissets') - - nunit('process_gaussian_text') - - nunit('gaussianbasisset') - - nunit_all() -#end def basisset - - - -def pseudopotential(): - nunit('files') - - nunit('import') - - nunit('pp_elem_label') - - nunit('pseudopotentials') - - nunit('ppset') - - nunit('pseudopotential_classes') - - nunit_all() -#end def pseudopotential - - - -def nexus_base(): - nunit('import') - - nunit('namespaces') - - nunit('empty_init') - - nunit('write_splash') - - nunit('enter_leave') - - nunit_all() -#end def nexus_base - - - -def machines(): - - nunit('import') - - nunit('cpu_count') - - nunit('options') - - nunit('job_init') - - nunit('job_time') - - nunit('job_set_id') - - nunit('job_get_machine') - - nunit('job_set_environment') - - nunit('job_clone') - - nunit('job_serial_clone') - - nunit('machine_virtuals') - - nunit('machine_list') - - nunit('machine_add') - - nunit('machine_get') - - nunit('machine_instantiation') - - nunit('workstation_init') - - nunit('workstation_scheduling') - - nunit('supercomputer_init') - - nunit('supercomputer_scheduling') - - nunit('process_job') - - nunit('job_run_command') - - nunit('write_job') - - nunit_all() -#end def machines - - - -def simulation(): - - nunit('import') - - nunit('simulation_input') - - nunit('simulation_analyzer') - - nunit('simulation_input_template') - - nunit('simulation_input_multi_template') - - nunit('code_name') - - nunit('init') - - nunit('virtuals') - - nunit('reset_indicators') - - nunit('indicator_checks') - - nunit('create_directories') - - nunit('file_text') - - nunit('depends') - - nunit('undo_depends') - - nunit('has_generic_input') - - nunit('check_dependencies') - - nunit('get_dependencies') - - nunit('downstream_simids') - - nunit('copy_file') - - nunit('save_load_image') - - nunit('load_analyzer_image') - - nunit('save_attempt') - - nunit('write_inputs') - - nunit('send_files') - - nunit('submit') - - nunit('update_process_id') - - nunit('check_status') - - nunit('get_output') - - nunit('analyze') - - nunit('progress') - - nunit('execute') - - nunit('reset_wait_ids') - - nunit('check_subcascade') - - nunit('block_dependents') - - nunit('reconstruct_cascade') - - nunit('traverse_cascade') - - nunit('traverse_full_cascade') - - nunit('test_write_dependents') - - nunit('generate_simulation') - - nunit_all() -#end def simulation - - - -def bundle(): - nunit('import') - - nunit('bundle') - - nunit_all() -#end def bundle - - - -def project_manager(): - nunit('import') - - nunit('init') - - nunit('add_simulations') - - nunit('traverse_cascades') - - nunit('screen_fake_sims') - - nunit('resolve_file_collisions') - - nunit('propagate_blockages') - - nunit('load_cascades') - - nunit('check_dependencies') - - nunit('write_simulation_status') - - nunit('run_project') - - nunit_all() -#end def project_manager - - - -def settings_operation(): - nunit('import') - - nunit('settings') - - nunit_all() -#end def settings_operation - - - -def vasp_input(): - nunit('files') - - nunit('import') - - nunit('keyword_consistency') - - nunit('empty_init') - - nunit('read') - - nunit('write') - - nunit('generate') - - nunit_all() -#end def vasp_input - - - -def pwscf_input(): - nunit('files') - - nunit('import') - - nunit('input') - - nunit_all() -#end def pwscf_input - - - -def pwscf_postprocessor_input(): - nunit('import') - - nunit('empty_init') - - nunit('read') - - nunit('write') - - nunit('generate') - - nunit_all() -#end def pwscf_postprocessor_input - - - -def gamess_input(): - nunit('files') - - nunit('import') - - nunit('keyspec_groups') - - nunit('empty_init') - - nunit('read') - - nunit('write') - - nunit('generate') - - nunit_all() -#end def gamess_input - - - -def pyscf_input(): - nunit('import') - - nunit('empty_init') - - nunit('generate') - - nunit('write') - - nunit_all() -#end def pyscf_input - - - -def quantum_package_input(): - nunit('import') - - nunit('empty_init') - - nunit('read') - - nunit('generate') - - nunit_all() -#end def quantum_package_input - - - -def rmg_input(): - nunit('files') - - nunit('import') - - nunit('empty_init') - - nunit('read') - - nunit('write') - - nunit('generate') - - nunit_all() -#end def rmg_input - - - -def qmcpack_converter_input(): - nunit('import') - - nunit('pw2qmcpack_input_empty_init') - - nunit('pw2qmcpack_input_read') - - nunit('pw2qmcpack_input_write') - - nunit('pw2qmcpack_input_generate') - - nunit('convert4qmc_input_empty_init') - - nunit('convert4qmc_input_generate') - - nunit('convert4qmc_input_write') - - nunit('pyscf_to_afqmc_input_init') - - nunit('pyscf_to_afqmc_input_write') - - nunit_all() -#end def qmcpack_converter_input - - - -def qmcpack_input(): - nunit('files') - - nunit('import') - - nunit('qixml_class_init') - - nunit('compose') - - nunit('generate') - - nunit('read') - - nunit('write') - - nunit('get') +"""This script is designed to run Nexus's test suite using Pytest. - nunit('incorporate_system') +In general, it should only be run by users who have installed Nexus and +are looking to ensure their installation works in their environment. - nunit('generate_kspace_jastrow') - - nunit('excited_state') - - nunit('magnetization_density') - - nunit_all() -#end def qmcpack_input - - - -def vasp_analyzer(): - nunit('files') - - nunit('import') - - nunit('empty_init') - - nunit('analyze') - - nunit_all() -#end def vasp_analyzer - - - -def pwscf_analyzer(): - nunit('import') - - nunit('empty_init') - - nunit('analyze') - - nunit_all() -#end def pwscf_analyzer - - - -def pwscf_postprocessor_analyzers(): - nunit('import') - - nunit('empty_init') - - nunit('projwfc_analyzer') - - nunit_all() -#end def pwscf_postprocessor_analyzers - - - -def gamess_analyzer(): - nunit('import') - - nunit('empty_init') - - nunit('analyze') - - nunit_all() -#end def gamess_analyzer - - - -def pyscf_analyzer(): - nunit('import') - - nunit('empty_init') - - nunit_all() -#end def pyscf_analyzer - - - -def quantum_package_analyzer(): - nunit('import') - - nunit('empty_init') - - nunit_all() -#end def quantum_package_analyzer - - - -def rmg_analyzer(): - nunit('import') - - nunit('empty_init') - - nunit_all() -#end def rmg_analyzer - - - -def qmcpack_converter_analyzers(): - nunit('import') - - nunit('pw2qmcpack_analyzer_init') - - nunit('convert4qmc_analyzer_init') - - nunit('pyscf_to_afqmc_analyzer_init') - - nunit_all() -#end def qmcpack_converter_analyzers - - - -def qmcpack_analyzer(): - nunit('import') - - nunit('empty_init') - - nunit('vmc_dmc_analysis') - - nunit('optimization_analysis') - - nunit('twist_average_analysis') - - nunit_all() -#end def qmcpack_analyzer - - - -def vasp_simulation(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('incorporate_result') - - nunit('check_sim_status') - - nunit('get_output_files') - - nunit_all() -#end def vasp_simulation - - - -def pwscf_simulation(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('incorporate_result') - - nunit('check_sim_status') - - nunit_all() -#end def pwscf_simulation - - - -def gamess_simulation(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('incorporate_result') - - nunit('check_sim_status') - - nunit_all() -#end def gamess_simulation - - - -def pyscf_simulation(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('check_sim_status') - - nunit_all() -#end def pyscf_simulation - - - -def quantum_package_simulation(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('incorporate_result') - - nunit('check_sim_status') - - nunit_all() -#end def quantum_package_simulation - - - -def rmg_simulation(): - nunit('import') - - #nunit('minimal_init') - - nunit_all() -#end def rmg_simulation - - - -def pwscf_postprocessor_simulations(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('incorporate_result') - - nunit('check_sim_status') - - nunit_all() -#end def pwscf_postprocessor_simulations - - - -def qmcpack_converter_simulations(): - nunit('pw2qmcpack_import') - - nunit('pw2qmcpack_minimal_init') - - nunit('pw2qmcpack_check_result') - - nunit('pw2qmcpack_get_result') - - nunit('pw2qmcpack_incorporate_result') - - nunit('pw2qmcpack_check_sim_status') - - - nunit('convert4qmc_import') - - nunit('convert4qmc_minimal_init') - - nunit('convert4qmc_check_result') - - nunit('convert4qmc_get_result') - - nunit('convert4qmc_incorporate_result') - - nunit('convert4qmc_check_sim_status') - - - nunit('pyscf_to_afqmc_import') - - nunit('pyscf_to_afqmc_minimal_init') - - nunit('pyscf_to_afqmc_check_result') - - nunit('pyscf_to_afqmc_get_result') - - nunit('pyscf_to_afqmc_incorporate_result') - - nunit('pyscf_to_afqmc_check_sim_status') - - nunit_all() -#end def qmcpack_converter_simulations - - - -def qmcpack_simulation(): - nunit('import') - - nunit('minimal_init') - - nunit('check_result') - - nunit('get_result') - - nunit('incorporate_result') - - nunit('check_sim_status') - - nunit_all() -#end def qmcpack_simulation - - - -def observables(): - nunit('import') - - nunit('defined_attribute_base') - - nunit_all() -#end def observables - - - -def nxs_redo(): - nunit('test_redo') - - nunit_all() -#end def nxs_redo - - - -def nxs_sim(): - nunit('sim') - - nunit_all() -#end def nxs_sim - - - -def qmc_fit(): - nunit_all() -#end def qmc_fit - - - -def qdens(): - nunit_all() -#end def qdens - - -def qdens_radial(): - nunit_all() -#end def qdens - - -def qmca(): - nunit('help') - - nunit('examples') - - nunit('unit_conversion') - - nunit('selected_quantities') - - nunit('all_quantities') - - nunit('energy_variance') - - nunit('multiple_equilibration') - - nunit('join') - - nunit('multiple_directories') - - nunit('twist_average') - - nunit('weighted_twist_average') - - nunit_all() -#end def qmca - - - -def user_examples_alt(): - - nunit('pwscf_relax_Ge_T') - - nunit('gamess_H2O') - - nunit('qmcpack_H2O') - - nunit('qmcpack_LiH') - - nunit('qmcpack_c20') - - nunit('qmcpack_diamond') - - nunit('qmcpack_graphene') - - nunit('qmcpack_oxygen_dimer') - - nunit_all() +Developers should NOT use this script to run the test suite as it will +suppress all warnings and fail fast, which is generally not desirable +for development. +""" +import sys -example_information = dict( - pwscf_relax_Ge_T = dict( - path = 'quantum_espresso/relax_Ge_T_vs_kpoints', - scripts = [ - 'relax_vs_kpoints_example.py', - ], - files = [ - ('pwscf' ,'input','runs/relax/kgrid_111/relax.in'), - ('pwscf' ,'input','runs/relax/kgrid_222/relax.in'), - ('pwscf' ,'input','runs/relax/kgrid_444/relax.in'), - ('pwscf' ,'input','runs/relax/kgrid_666/relax.in'), - ], - ), - gamess_H2O = dict( - path = 'gamess/H2O', - scripts = [ - 'h2o_pp_hf.py', - 'h2o_pp_cisd.py', - 'h2o_pp_casscf.py', - ], - files = [ - ('gamess' ,'input','runs/pp_hf/rhf.inp'), - ('gamess' ,'input','runs/pp_cisd/rhf.inp'), - ('gamess' ,'input','runs/pp_cisd/cisd.inp'), - ('gamess' ,'input','runs/pp_casscf/rhf.inp'), - ('gamess' ,'input','runs/pp_casscf/cas.inp'), - ], - ), - qmcpack_H2O = dict( - path = 'qmcpack/rsqmc_misc/H2O', - scripts = [ - 'H2O.py', - ], - files = [ - ('pwscf' ,'input','runs/scf.in'), - ('pw2qmcpack','input','runs/p2q.in'), - ('qmcpack' ,'input','runs/opt.in.xml'), - ('qmcpack' ,'input','runs/dmc.in.xml'), - ], - ), - qmcpack_LiH = dict( - path = 'qmcpack/rsqmc_misc/LiH', - scripts = [ - 'LiH.py', - ], - files = [ - ('pwscf' ,'input','runs/scf.in'), - ('pwscf' ,'input','runs/nscf.in'), - ('pw2qmcpack','input','runs/p2q.in'), - ('qmcpack' ,'input','runs/opt.in.xml'), - ('qmcpack' ,'input','runs/dmc.in.xml'), - ], - ), - qmcpack_c20 = dict( - path = 'qmcpack/rsqmc_misc/c20', - scripts = [ - 'c20.py', - ], - files = [ - ('pwscf' ,'input','runs/c20/scf/scf.in'), - ('pw2qmcpack','input','runs/c20/nscf/p2q.in'), - ('qmcpack' ,'input','runs/c20/opt/opt.in.xml'), - ('qmcpack' ,'input','runs/c20/qmc/qmc.in.xml'), - ], - ), - qmcpack_diamond = dict( - path = 'qmcpack/rsqmc_misc/diamond', - scripts = [ - 'diamond.py', - 'diamond_vacancy.py', - ], - files = [ - ('pwscf' ,'input','runs/diamond/scf/scf.in'), - ('pw2qmcpack','input','runs/diamond/scf/conv.in'), - ('qmcpack' ,'input','runs/diamond/vmc/vmc.in.xml'), - ('pwscf' ,'input','runs/diamond_vacancy/relax/relax.in'), - ('pwscf' ,'input','runs/diamond_vacancy/scf/scf.in'), - ], - ), - qmcpack_graphene = dict( - path = 'qmcpack/rsqmc_misc/graphene', - scripts = [ - 'graphene.py', - ], - files = [ - ('pwscf' ,'input','runs/graphene/scf/scf.in'), - ('pwscf' ,'input','runs/graphene/nscf/nscf.in'), - ('pw2qmcpack','input','runs/graphene/nscf/p2q.in'), - ('pwscf' ,'input','runs/graphene/nscf_opt/nscf.in'), - ('pw2qmcpack','input','runs/graphene/nscf_opt/p2q.in'), - ('qmcpack' ,'input','runs/graphene/opt/opt.in.xml'), - ('qmcpack' ,'input','runs/graphene/qmc/qmc.in.xml'), - ], - ), - qmcpack_oxygen_dimer = dict( - path = 'qmcpack/rsqmc_misc/oxygen_dimer', - scripts = [ - 'oxygen_dimer.py', - ], - files = [ - ('pwscf' ,'input','scale_1.0/scf.in'), - ('pw2qmcpack','input','scale_1.0/p2q.in'), - ('qmcpack' ,'input','scale_1.0/opt.in.xml'), - ('qmcpack' ,'input','scale_1.0/qmc.in.xml'), - ], - ), +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." ) + sys.exit(1) -user_examples_data = dict() - -def user_examples(label): - - from nexus.pwscf_input import PwscfInput - from nexus.qmcpack_converters import Pw2qmcpackInput - from nexus.gamess_input import GamessInput - from nexus.qmcpack_input import QmcpackInput - import nexus.testing as nexus_testing - - # load information for a single user example - if label not in example_information: - raise NexusTestMisconstructed - #end if - einfo = example_information[label] - - # create local directory for these tests - test_dir = nenter(preserve=True) - - # create a local file to track any test failures - # this is optionally used when updating reference files automatically - example_failures_filename = 'test_failures.txt' - test_failures_file = user_examples_data['failures_file'] - if test_failures_file is None: - test_failures_file = open(user_examples_data['failures_filepath'],'w') - user_examples_data['failures_file'] = test_failures_file - #end if - - # copy over nexus user examples into reference generation directory - # only do this the first time as all user example tests share a test directory - if not os.path.exists(os.path.join(test_dir,'qmcpack')): - command = 'rsync -av --ignore-existing {0}/* {1}/'.format(example_dir,test_dir) - out,err,rc = execute(command) - if rc>0: - nfail('copying example directory failed\nattempted command:\n'+command) - #end if - #end if - - # execute all example scripts in generate_only mode - path = einfo['path'] - cwd = os.getcwd() - tpath = os.path.join(test_dir,path) - # remove prexisting example files - nenter(tpath,relative=True) - # copy over nexus examples files just for this example - epath = os.path.realpath(os.path.join(example_dir,path)) - command = 'rsync -av {0}/* ./'.format(epath) - out,err,rc = execute(command) - if rc>0: - nfail('copying example directory failed\nattempted command:\n'+command) - #end if - for script in einfo['scripts']: - # run the example script - command = sys.executable+' ./'+script+' --generate_only --sleep=0.01' - out,err,rc = nexus_testing.execute(command) - #end for - os.chdir(cwd) - - # check that generated files match reference files - ref_example_dir = os.path.join(reference_dir,'user_examples') - input_classes = dict( - pwscf = PwscfInput, - pw2qmcpack = Pw2qmcpackInput, - gamess = GamessInput, - qmcpack = QmcpackInput, - ) - example_path = einfo['path'] - for code,filetype,filepath in einfo['files']: - ref_filepath = os.path.join(ref_example_dir,example_path,filepath) - gen_filepath = os.path.join(test_dir,example_path,filepath) - # check that the reference file exists - if not os.path.exists(ref_filepath): - nfail('reference file is missing\nfile should be located at: {0}'.format(ref_filepath)) - #end if - # check that the generated file exists - if not os.path.exists(gen_filepath): - nfail('input file was not generated: {0}'.format(gen_filepath)) - #end if - # check that the generated file matches the reference file - # read the files into Nexus' object representation - # use object_diff to compare object represenations - # this is needed to compare floats within a tolerance - if filetype=='input': - input_class = input_classes[code] - ref_input = input_class(ref_filepath) - gen_input = input_class(gen_filepath) - diff,dgen,dref = nexus_testing.object_diff(gen_input,ref_input,full=True) - if diff: - # assume failure - failed = True - # if difference due to periodically equivalent points - # then it is not a failure - check_pbc = False - if len(dgen)==1 and len(dref)==1: - kgen = list(dgen.keys())[0].rsplit('/',1)[1] - kref = list(dref.keys())[0].rsplit('/',1)[1] - check_pbc |= code=='qmcpack' and kgen==kref=='position' - check_pbc |= code=='pwscf' and kgen==kref=='positions' - #end if - if check_pbc: - try: - # extract Structure objects from SimulationInput objects - rs = ref_input.return_structure() - gs = gen_input.return_structure() - # compare minimum image distances of all atomic coordinates - d = rs.min_image_distances(gs.pos,pairs=False) - # allow for small deviation due to precision of ascii floats in the text input files - if d.min()<1e-6: - failed = False - #end if - except: - None - #end try - #end if - if failed: - # store failing reference files - test_failures_file.write(ref_filepath+'\n') - # report on failures - from nexus.generic import obj - dgen = obj(dgen) - dref = obj(dref) - msg = 'reference and generated input files differ\n' - msg += 'reference file: '+os.path.realpath(filepath)+'\n' - msg += 'reference file difference\n' - msg += 40*'='+'\n' - msg += str(dref) - msg += 'generated file difference\n' - msg += 40*'='+'\n' - msg += str(dgen) - nfail(msg) - #end if - #end if - else: - raise NexusTestMisconstructed - #end if - #end for -#end def user_examples - - - -# create labeled tests from simple functions above - -# ordered according to logical dependencies -NexusTest( versions ) -NexusTest( required_dependencies ) -NexusTest( nexus_base ) -NexusTest( nexus_imports ) -NexusTest( testing ) -NexusTest( execute ) -NexusTest( memory ) -NexusTest( generic_operation , 'generic' ) -NexusTest( developer ) -NexusTest( unit_converter ) -NexusTest( periodic_table ) -NexusTest( numerics ) -NexusTest( grid_functions ) -NexusTest( fileio ) -NexusTest( hdfreader ) -NexusTest( xmlreader ) -NexusTest( structure ) -NexusTest( physical_system ) -NexusTest( basisset ) -NexusTest( pseudopotential ) -NexusTest( machines ) -NexusTest( simulation , 'simulation_module' ) -NexusTest( bundle ) -NexusTest( project_manager ) -NexusTest( settings_operation , 'settings' ) -NexusTest( vasp_input ) -NexusTest( pwscf_input ) -NexusTest( pwscf_postprocessor_input ) -NexusTest( gamess_input ) -NexusTest( pyscf_input ) -NexusTest( quantum_package_input ) -NexusTest( rmg_input ) -NexusTest( qmcpack_converter_input ) -NexusTest( qmcpack_input ) -NexusTest( vasp_analyzer ) -NexusTest( pwscf_analyzer ) -NexusTest( pwscf_postprocessor_analyzers ) -NexusTest( gamess_analyzer ) -NexusTest( pyscf_analyzer ) -NexusTest( quantum_package_analyzer ) -NexusTest( rmg_analyzer ) -NexusTest( qmcpack_converter_analyzers ) -NexusTest( qmcpack_analyzer ) -NexusTest( vasp_simulation ) -NexusTest( pwscf_simulation ) -NexusTest( gamess_simulation ) -NexusTest( pyscf_simulation ) -NexusTest( quantum_package_simulation ) -NexusTest( rmg_simulation ) -NexusTest( pwscf_postprocessor_simulations ) -NexusTest( qmcpack_converter_simulations ) -NexusTest( qmcpack_simulation ) -NexusTest( observables ) -NexusTest( nxs_redo ) -NexusTest( nxs_sim ) -NexusTest( qmca ) -NexusTest( qmc_fit ) -NexusTest( qdens ) -NexusTest( qdens_radial ) -NexusTest( user_examples_alt ) - - -# ordered alphabetically (pytest order) -#NexusTest( basisset ) -#NexusTest( bundle ) -#NexusTest( developer ) -#NexusTest( execute ) -#NexusTest( fileio ) -#NexusTest( gamess_analyzer ) -#NexusTest( gamess_input ) -#NexusTest( gamess_simulation ) -#NexusTest( generic_operation , 'generic' ) -#NexusTest( grid_functions ) -#NexusTest( hdfreader ) -#NexusTest( machines ) -#NexusTest( memory ) -#NexusTest( nexus_base ) -#NexusTest( nexus_imports ) -#NexusTest( numerics ) -#NexusTest( nxs_redo ) -#NexusTest( nxs_sim ) -#NexusTest( observables ) -#NexusTest( optional_dependencies , optional=True) -#NexusTest( periodic_table ) -#NexusTest( physical_system ) -#NexusTest( project_manager ) -#NexusTest( pseudopotential ) -#NexusTest( pwscf_analyzer ) -#NexusTest( pwscf_input ) -#NexusTest( pwscf_postprocessor_analyzers ) -#NexusTest( pwscf_postprocessor_input ) -#NexusTest( pwscf_postprocessor_simulations ) -#NexusTest( pwscf_simulation ) -#NexusTest( pyscf_analyzer ) -#NexusTest( pyscf_input ) -#NexusTest( pyscf_simulation ) -#NexusTest( qdens ) -#NexusTest( qdens_radial ) -#NexusTest( qmc_fit ) -#NexusTest( qmca ) -#NexusTest( qmcpack_analyzer ) -#NexusTest( qmcpack_converter_analyzers ) -#NexusTest( qmcpack_converter_input ) -#NexusTest( qmcpack_converter_simulations ) -#NexusTest( qmcpack_input ) -#NexusTest( qmcpack_simulation ) -#NexusTest( quantum_package_analyzer ) -#NexusTest( quantum_package_input ) -#NexusTest( quantum_package_simulation ) -#NexusTest( required_dependencies ) -#NexusTest( settings_operation , 'settings' ) -#NexusTest( simulation , 'simulation_module' ) -#NexusTest( structure ) -#NexusTest( testing ) -#NexusTest( unit_converter ) -#NexusTest( vasp_analyzer ) -#NexusTest( vasp_simulation ) -#NexusTest( vasp_input ) -#NexusTest( versions ) -#NexusTest( xmlreader ) - -for label in sorted(example_information.keys()): - NexusTest( - name = 'example_'+label, # individually label tests - operation = user_examples, # all tests call the same test function - op_inputs = dict(label=label), # but with different inputs - test_dir = 'user_examples', # all tests are run in the same base directory - ) -#end for - - - -# launch the actual testing framework - -# Returns failure error code to OS. -# Explicitly prints 'fail' after an optional message. -def exit_fail(msg=None): - if msg!=None: - print(msg) - #end if - print('Test status: fail') - exit(1) -#end def exit_fail - -# Returns success error code to OS. -# Explicitly prints 'pass' after an optional message. -def exit_pass(msg=None): - if msg!=None: - print(msg) - #end if - print('Test status: pass') - exit(0) -#end def exit_pass - -# execute function -from subprocess import Popen,PIPE -def execute(command,verbose=False,skip=False): - out,err = '','' - if skip: - if verbose: - print('Would have executed:\n '+command) - #end if - else: - if verbose: - print('Executing:\n '+command) - #end if - process = Popen(command,shell=True,stdout=PIPE,stderr=PIPE,close_fds=True) - out,err = process.communicate() - #end if - return out,err,process.returncode -#end def execute - - - -def regenerate_reference(update=False): - # create directory for reference file generation - refgen_dir = './reference_regen' - if os.path.exists(refgen_dir): - shutil.rmtree(refgen_dir) - #end if - os.makedirs(refgen_dir) - - nlog('generating reference data in {0}'.format(refgen_dir)) - - # create directory for example reference generation - exdir = user_examples_data['dir'] - refgen_example_dir = os.path.join(refgen_dir,exdir) - if not os.path.exists(refgen_example_dir): - os.makedirs(refgen_example_dir) - #end if - - # copy over nexus user examples into reference generation directory - out,err,rc = execute('rsync -av {0}/* {1}/'.format(example_dir,refgen_example_dir)) - if rc>0: - nerror('rsync of example directory failed, exiting',n=1) - #end if - - # execute all example scripts in generate_only mode - for label,einfo in example_information.items(): - example_path = einfo['path'] - for script in einfo['scripts']: - nlog('generating reference data for '+script,n=1) - path = os.path.join(refgen_example_dir,example_path) - cwd = os.getcwd() - nlog('current directory: '+cwd,n=2) - nlog('entering directory: '+path,n=2) - os.chdir(path) - if not os.path.exists('./'+script): - nerror('script file {} does not exist'.format(script),n=2) - #end if - command = sys.executable+' ./'+script+' --generate_only --sleep=0.1' - nlog('executing command: '+command,n=2) - out,err,rc = execute(command) - if rc>0: - nerror('example script failed to run',n=2) - #end if - os.chdir(cwd) - #end for - #end for - - # update the reference set of example files - if update: - nlog('\nupdating reference data') - if options.update_dryrun: - nlog('performing a dryrun, no files will be updated',n=1) - #end if - failures_filepath = user_examples_data['failures_filepath'] - nlog('attempting to load example failures file',n=1) - nlog('file location: {}'.format(failures_filepath),n=2) - failures_list = [] - if os.path.exists(failures_filepath): - f = open(failures_filepath,'r') - failures_list.extend(f.read().splitlines()) - f.close() - nlog('file read successfully',n=2) - nlog('files for previously failed examples:',n=2) - for filepath in failures_list: - nlog(filepath,n=3) - #end for - else: - nlog('file does not exist, skipping',n=2) - #end if - nlog('collecting file transfer information',n=1) - new_examples = [] - failed_examples = [] - all_examples = [] - ref_example_dir = os.path.join(reference_dir,exdir) - for label,einfo in example_information.items(): - example_path = einfo['path'] - for code,filetype,filepath in einfo['files']: - ref_filepath = os.path.join(ref_example_dir,example_path,filepath) - gen_filepath = os.path.join(refgen_example_dir,example_path,filepath) - ref_path,ref_file = os.path.split(ref_filepath) - transfer = label,gen_filepath,ref_filepath - if not os.path.exists(ref_filepath): - new_examples.append(transfer) - elif ref_filepath in failures_list: - failed_examples.append(transfer) - #end if - all_examples.append(transfer) - #end for - #end for - if options.update_mode=='new': - nlog('only new examples will be updated',n=1) - update_examples = new_examples - elif options.update_mode=='failed': - nlog('both failed and new examples will be updated',n=1) - update_examples = failed_examples + new_examples - elif options.update_mode=='all': - nlog('all examples will be updated',n=1) - update_examples = all_examples - #end if - if len(update_examples)==0: - nlog('no examples selected for update!',n=1) - for label,gen_filepath,ref_filepath in update_examples: - ref_path,ref_file = os.path.split(ref_filepath) - nlog('update for '+label,n=2) - nlog('ref file: '+ref_filepath,n=3) - nlog('gen file: '+gen_filepath,n=3) - if options.update_dryrun: - nlog('reference file not updated',n=3) - else: - if not os.path.exists(ref_path): - os.makedirs(ref_path) - #end if - shutil.copy2(gen_filepath,ref_path) - nlog('reference file updated',n=3) - #end if - #end for - #end if - -#end def regenerate_reference - - - - - -def find_nexus_modules(): - import sys - nexus_lib = os.path.realpath(os.path.join(__file__,'..','..')) - assert(os.path.exists(nexus_lib)) - sys.path.append(nexus_lib) -#end def find_nexus_modules - - -def import_nexus_module(module_name): - import importlib - return importlib.import_module(module_name) -#end def import_nexus_module - - -# Get Nexus version try: - # Attempt specialized path-based imports. - # (The executable should still work even if Nexus is not installed) - find_nexus_modules() - - nxs_ver_mod = import_nexus_module('nexus.nexus_version') - nexus_version = nxs_ver_mod.nexus_version - del nxs_ver_mod -except: - try: - from nexus.nexus_version import nexus_version - except: - nexus_version = 0,0,0 - #end try -#end try + import pytest +except ImportError: + print( + "You must have pytest installed to run Nexus's testing suite!\n" + "You can install it using one of the following commands:\n" + "$ pip3 install pytest\n" + "$ uv pip install pytest\n\n" + "It is also recommended to install pytest-order to aid in potential debugging:\n" + "$ pip3 install pytest-order\n" + "$ uv pip install pytest-order\n" + ) + sys.exit(1) +if __name__ == "__main__": + import os + from pathlib import Path -if __name__=='__main__': - import re - from time import time # used to get user wall clock rather than cpu time - tstart_all = time() + test_dir = Path(__file__).resolve().parent.parent / "tests" - testing_wrong_nexus_install = False try: - import nexus - nexus_file = os.path.realpath(os.path.join(nexus.__file__,'../')) - test_file = os.path.realpath(os.path.join(__file__,'../..')) - testing_wrong_nexus_install = nexus_file!=test_file - except: + # This makes the output from pytest cleaner in that it doesn't print + # the full path from the user's CWD to the Nexus libraries. + os.chdir(test_dir) + except PermissionError: pass - if testing_wrong_nexus_install: - print('\n\n\nInstalled Nexus package does not reside with this nxs-test executable.\n Currently installed nexus package: {}\n Correct Nexus package : {}\n Please install the correct Nexus package above.\n\n'.format(nexus_file,test_file)) - sys.exit(1) - - # read command line input - regex = None - ctest = False - - parser = OptionParser( - usage='usage: %prog [options]', - add_help_option=False, - version='%prog {}.{}.{}'.format(*nexus_version) - ) - - parser.add_option('-h','--help',dest='help', - action='store_true',default=False, - help='Print help information and exit (default=%default).' - ) - parser.add_option('-v','--verbose',dest='verbose', - action='store_true',default=False, - help='Print detailed information (default=%default).' - ) - parser.add_option('-R','--regex',dest='regex', - default='none', - help='Tests with names matching the regular expression (regex) will be run. The default behavior is to run all tests (default=%default).' - ) - parser.add_option('--list',dest='list', - action='store_true',default=False, - help='List tests in human readable format. (default=%default).' - ) - parser.add_option('--full',dest='full', - action='store_true',default=False, - help='Test optional features (default=%default).' - ) - parser.add_option('--ctestlist',dest='ctestlist', - action='store_true',default=False, - help='List tests in CMake format. Intended for use within CTest (default=%default).' - ) - parser.add_option('--ctest',dest='ctest', - action='store_true',default=False, - help='Compatibility mode for calls from the CTest framework (default=%default).' - ) - parser.add_option('--pythonpath',dest='pythonpath', - default='none', - help='Sets PYTHONPATH environment variable for any scripts executed by nxs-test. The default behavior is to use PYTHONPATH as already defined in the host environment.' - ) - parser.add_option('--trip',dest='trip', - default='none', - help='Cause the "trip"-th assertion statement to fail. Useful when to ensure that the CMake script is working properly when interfacing with CTest (default=%default).' - ) - parser.add_option('--generate_reference',dest='generate_reference', - action='store_true',default=False, - help='Regenerate reference data, but do not overwrite existing reference files. Intended for developer use (default=%default).' - ) - parser.add_option('--update_reference',dest='update_reference', - action='store_true',default=False, - help='Regenerate reference data and update existing reference files. Intended for developer use (default=%default).' - ) - parser.add_option('--update_mode',dest='update_mode', - default='new', - help='Modes of operation when updating reference files. Intended for developer use. Options are "new", "failed", "all" (default=%default).' - ) - parser.add_option('--update_dryrun',dest='update_dryrun', - action='store_true',default=False, - help='Perform a dryrun of updating reference files, reporting on files that will be update in a non-dryrun. Intended for developer use (default=%default).' - ) - parser.add_option('--job_ref_table',dest='job_ref_table', - action='store_true',default=False, - help='Print reference data for job run commands on various machines. Intended for developer use (default=%default).' - ) - - options,files_in = parser.parse_args() - - if options.help: - print('\n'+parser.format_help().strip()) - exit() - #end if - - if options.regex!='none': - regex = options.regex - #end if - ctest = options.ctest - if options.trip!='none': - try: - NexusTestBase.assert_trip = int(options.trip) - except: - msg='command line option "--trip" must be an integer, received {0}'.format(options.trip) - exit_fail(msg) - #end try - #end if - - # clear out old test data - NexusTest.setup() - - # initialize user example data - ued = user_examples_data - ued['dir'] = 'user_examples' - ued['test_path'] = NexusTestBase.test_path_from_dir(ued['dir']) - ued['failures_filename'] = 'test_failures.txt' - ued['failures_filepath'] = os.path.join(ued['test_path'],ued['failures_filename']) - ued['failures_file'] = None - - # If requested, regenerate reference data and exit - update_modes = ('new','failed','all') - if options.update_mode not in update_modes: - msg = 'command line option "--update_mode" must be {}, received {}'.format(update_modes,options.update_mode) - exit_fail(msg) - #end if - if options.generate_reference: - regenerate_reference(update=False) - exit() - #end if - if options.update_reference: - #exit_fail('Automatic update of reference data is not yet supported.') - regenerate_reference(update=True) - exit() - #end if - - # remove failures file prior to testing - if os.path.exists(ued['failures_filepath']): - os.remove(ued['failures_filepath']) - #end if - del ued - - # identify test list to run - tests = [] - for test in NexusTest.test_list: - if regex is None: - tests.append(test) - elif re.search(regex,test.name): - tests.append(test) - #end if - #end for - if options.list: - print('Test list:') - for test in tests: - print(' ',test.name) - #end for - exit() - #end if - if len(tests)!=1 and ctest: - exit_fail('Exactly one test should be selected when using ctest\n tests requested: {0}'.format([test.name for test in tests])) - #end if - if options.ctestlist: - c = '' - for test in tests: - c+=test.name+';' - #end for - sys.stdout.write(c[:-1]) - exit() - #end if - if options.pythonpath!='none': - os.environ['PYTHONPATH']=options.pythonpath - #end if - try: - from nexus.generic import generic_settings - except Exception as exception: - print("\n\n") - print(40*"!") - print(exception) - print(40*"!","\n\n") - print("Can not load nexus.generic, please check the offending modules!\n") - sys.exit(1) - - generic_settings.raise_error = True - - # import core testing functions (shared between nxs-test and unit tests) - try: - from nexus.testing import global_data, numpy_available - except Exception as exception: - print("\n\n") - print(40*"!") - print(exception) - print(40*"!","\n\n") - print("Can not load nexus.testing, please check the offending modules!\n") - sys.exit(1) - - global_data['verbose'] = options.verbose - global_data['job_ref_table'] = options.job_ref_table - - # guard against missing numpy (required) - if len(tests)>0 and not numpy_available: - print('\nNumPy is required to run the tests.\nPlease install NumPy and try again.\n') - exit(1) - #end if - - # run each test and print the test outcome - if not ctest: - print('') - #end if - nrunnable = 0 - for test in tests: - if test.optional and not options.full: - continue - #end if - nrunnable += 1 - #end for - n=0 - npassed = 0 - nfailed = 0 - nrun = 0 - for test in tests: - t1 = time() - - # skip optional tests, unless requested - if test.optional and not options.full: - continue - #end if - n+=1 - - # run the test - test.run() - nrun += 1 - - # print the pass/fail line - if len(test.name)<40: - title = test.name+(40-len(test.name))*'.' - else: - title = test.name - #end if - if test.passed: - status = 'Passed' - npassed+=1 - elif test.failed: - status = 'Failed' - nfailed+=1 - else: - status = 'Unknown' - #end if - t2 = time() - if not ctest: - slt = str(nrunnable) - sn = str(n) - if len(sn) 1: + if "-h" in sys.argv or "--help" in sys.argv: + print( + "Usage:\n" + '$ nxs-test \n\n' + "See https://docs.pytest.org/en/stable/how-to/usage.html\n" + "for specification of arguments.\n\n" + "To select only specific tests, use `-k ''` from\n" + "Pytest's section on specifying which tests to run.\n" + "The other methods listed there are not supported by nxs-test." + ) + sys.exit(1) + + for arg in sys.argv[1:]: + pytest_args.append(arg) + + retcode = pytest.main([ + "--exitfirst", + "--disable-warnings", + *pytest_args, + f"{test_dir}", + ]) + + sys.exit(retcode) diff --git a/nexus/nexus/bin/qdens b/nexus/nexus/bin/qdens index 07b9ae5795..844603aa18 100755 --- a/nexus/nexus/bin/qdens +++ b/nexus/nexus/bin/qdens @@ -2,9 +2,20 @@ import gc import os +import sys from pathlib import Path from optparse import OptionParser +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) + # Copied from qmca. Modification must done on qmca first # Locate and import the closely coupled Nexus module search_basepath = Path(__file__).resolve().parent.parent diff --git a/nexus/nexus/bin/qdens-radial b/nexus/nexus/bin/qdens-radial index 1315116817..748821c6c4 100755 --- a/nexus/nexus/bin/qdens-radial +++ b/nexus/nexus/bin/qdens-radial @@ -2,6 +2,17 @@ from pathlib import Path from optparse import OptionParser +import sys + +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) # Copied from qmca. Modification must done on qmca first # Locate and import the closely coupled Nexus module diff --git a/nexus/nexus/bin/qmc-fit b/nexus/nexus/bin/qmc-fit index 732378dedc..c48529e112 100755 --- a/nexus/nexus/bin/qmc-fit +++ b/nexus/nexus/bin/qmc-fit @@ -5,6 +5,16 @@ import sys import argparse from pathlib import Path +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) + try: import numpy as np except: @@ -348,7 +358,7 @@ def process_scalar_files(scalar_files,equils=None,reblock_factors=None,series_st nbe = len(E)%bt E = E[nbe:] reblock = len(E)//bt - E.shape = (bt,reblock) + npe.reshape_inplace(E, (bt,reblock)) if reblock>1: E = E.sum(1)/reblock #end if diff --git a/nexus/nexus/bin/qmca b/nexus/nexus/bin/qmca index 26de06b7e0..17b3f88316 100755 --- a/nexus/nexus/bin/qmca +++ b/nexus/nexus/bin/qmca @@ -5,6 +5,15 @@ from pathlib import Path import sys from optparse import OptionParser +if sys.version_info[0:3] < (3, 10, 0): + v = sys.version_info[0:3] + print( + f"Your version of Python ({v[0]}.{v[1]}.{v[2]}) is less than the minimum required for Nexus!\n" + "To use Nexus, please install at least Python 3.10.0 or higher!\n\n" + "If you already have a higher version installed, ensure that your Python\n" + "environment is properly activated and your $PATH is set correctly." + ) + sys.exit(1) # Gold implementation. All the Nexus scripts need to be updated once modified. # Locate and import the closely coupled Nexus module @@ -826,6 +835,12 @@ QMCA examples: qmca -pa -q e -e 10 qmc.g*.s*.scalar.dat qmca -ta -q e -e 10 qmc.g*.s*.scalar.dat + saving plots to files (-i/--image uses prefix qmca_plot; --image-prefix sets a custom prefix) + qmca -t -q e -i qmc.s*.scalar.dat + qmca -ta -q ev --image-prefix myrun qmc.g*.s*.scalar.dat + saving plots to PDF files (--image-format pdf for vector output suited to publication) + qmca -t -q e --image-format pdf --image-prefix myrun qmc.s*.scalar.dat + multiple quantities and prefixes can be used for plots as well ''' self.log(examples) @@ -922,9 +937,17 @@ QMCA examples: action='store_true',default=False, help='Display output data sorted alphabetically by file name (default=%default).' ) - parser.add_option('-i','--image',dest='image', + parser.add_option('-i','--image', dest='save_image', action='store_true',default=False, - help='(pending) Save image files (default=%default).' + help='Save plot files (default prefix: qmca_plot).' + ) + parser.add_option('--image-prefix',dest='image_prefix', + default='None',metavar='BASENAME', + help='Save plot files with basename prefix (default=%default).' + ) + parser.add_option('--image-format',dest='image_format', + default='png',metavar='FORMAT', + help='Output format for saved plots: png, pdf, svg, or eps (default=%default).' ) parser.add_option('-r','--report',dest='report', action='store_true',default=False, @@ -970,7 +993,7 @@ QMCA examples: help='Use twist weights in twist_info.dat files or not. Options: "use", "ignore", "require". "use" means use when present, "ignore" means do not use, "require" means must be used (default=%default).' ) - unsupported = set('histogram image reblock report'.split()) + unsupported = set('histogram reblock report'.split()) units = obj(hartree='Ha',ha='Ha',ev='eV',rydberg='Ry',ry='Ry',kelvin='K',kj_mol='kJ_mol',joules='J') @@ -1055,9 +1078,19 @@ QMCA examples: #end if opt.join = j #end if - if opt.image=='None': - opt.image=None + if opt.image_prefix!='None': + opt.image = opt.image_prefix + elif opt.save_image: + opt.image = 'qmca_plot' + else: + opt.image = None + #end if + image_formats = ('png','pdf','svg','eps') + fmt = opt.image_format.lower().lstrip('.') + if fmt not in image_formats: + self.error('image_format option is invalid\nimage_format must be one of: {}\nyou provided: {}'.format(image_formats,opt.image_format)) #end if + opt.image_format = fmt twist_info_options = ('use','ignore','require') if opt.twist_info not in twist_info_options: self.error('twist_info option is invalid\ntwist_info must be one of: {}\nyou provided: {}'.format(twist_info_options,opt.twist_info)) @@ -1440,7 +1473,9 @@ QMCA examples: tracestyle = color+line histstyle = color+line iplot,itrace,ihist = list(range(3)) + mode_names = ['series','trace','histogram'] modes = [opt.plot,opt.trace,opt.histogram] + save_plots = opt.image is not None quantities = [] for q in opt.quantities: all_present = True @@ -1553,12 +1588,28 @@ QMCA examples: ax.legend(loc=2,bbox_to_anchor=(1.0,1.0),borderaxespad=0.) #end if #end if + if save_plots: + safe_prefix = prefix.replace('/','_').replace(os.sep,'_') + fmt = opt.image_format + fname = '{0}_{1}_{2}_{3}.{4}'.format( + opt.image,safe_prefix,quantity,mode_names[mode],fmt) + save_kwargs = dict(format=fmt,bbox_inches='tight') + if fmt=='png': + save_kwargs['dpi'] = 150 + #end if + fig.savefig(fname,**save_kwargs) + if self.verbose: + self.log('saved plot to {0}'.format(fname),n=1) + #end if + plt.close(fig) + #end if #end if #end for #end if #end for #end for - plt.show() + if not save_plots: + plt.show() #end if #end def analyze_data #end class QMCA diff --git a/nexus/nexus/developer.py b/nexus/nexus/developer.py index 92c4fd70a0..e12d6648fb 100644 --- a/nexus/nexus/developer.py +++ b/nexus/nexus/developer.py @@ -32,13 +32,18 @@ from .utilities import to_str -from .generic import obj, object_interface, hidden, NexusError, log, error, warn, message +from .generic import obj, object_interface, hidden, NexusError +from .generic import log, error, warn, message, nxs_deprecate from .debug import ci, interact class DevBase(obj): - def not_implemented(self): - self.error('a base class function has not been implemented',trace=True) + def not_implemented(self,name=None): + if name is None: + msg = 'a member function has not been implemented for class "{}"'.format(self.__class__.__name__) + else: + msg = 'member function "{}" has not been implemented for class "{}"'.format(name,self.__class__.__name__) + self.error(msg,trace=True) #end def not_implemented #end class DevBase diff --git a/nexus/nexus/examples/dynamic_workflows/01_basic_dependencies/dyn_basic_dep.py b/nexus/nexus/examples/dynamic_workflows/01_basic_dependencies/dyn_basic_dep.py new file mode 100755 index 0000000000..073d6b937f --- /dev/null +++ b/nexus/nexus/examples/dynamic_workflows/01_basic_dependencies/dyn_basic_dep.py @@ -0,0 +1,133 @@ +#! /usr/bin/env python3 + +''' +This example shows how a familiar DAG-like Nexus workflow +is translated to the dynamic setting. + +Here, a relaxation calculation passes a relaxed structure +to subsequent SCF and NSCF runs, now at the moment of completion. + +Similarly, SCF produces and provides a charge density for +the final NSCF run. +''' + +import numpy as np +from nexus import settings,job +from nexus import generate_physical_system +from nexus import generate_pwscf +from nexus import workflow_manager + + +settings( + results = '', + pseudo_dir = '../../qmcpack/pseudopotentials', + machine = 'ws8', + dynamic = True, + ) + + +system = generate_physical_system( + structure = 'diamond', + cell = 'prim', + kgrid = (2,1,1), + C = 4, + ) + + +# small random displacement +s = system.structure +disp = 0.003*np.random.randn(*s.pos.shape) +disp = np.abs(disp) +disp = np.dot(disp,s.axes) +s.pos += disp + + +relax = generate_pwscf( + identifier = 'relax', + path = 'relax', + job = job(cores=8), + system = system, + pseudos = ['C.BFD.upf'], + input_type = 'relax', + input_dft = 'pbe', + ecut = 200, + conv_thr = 1e-6, + kgrid = (2,1,1), + kshift = (1,1,1), + # combined [path,identifier,dynamic_id] must be unique + dynamic_id = 'relax1', + # requires nothing (runs immediately) + requires = 'none', + ) + + +scf = generate_pwscf( + identifier = 'scf', + path = 'scf', + job = job(cores=4), + system = system, + pseudos = ['C.BFD.upf'], + input_type = 'generic', + ecutwfc = 200, + kgrid = (2,2,1), + nosym = True, + dynamic_id = 'scf1', + # needs structure prior to run + requires = 'structure', + ) + + +nscf = generate_pwscf( + identifier = 'nscf', + path = 'nscf', + job = job(cores=4), + system = system, + pseudos = ['C.BFD.upf'], + input_type = 'generic', + calculation = 'nscf', + ecutwfc = 200, + dynamic_id = 'nscf1', + # needs structure and charge density prior to run + requires = ('charge_density','structure'), + ) + + +# Workflow manager oversees dynamic workflow +wm = workflow_manager() + + +# Poll to submit/check runs +max_polls = 500 +for i in range(max_polls): + print('\npoll ' + str(i)) + + if relax.succ: + print('\nRelaxation completed successfully,\npassing on structure.') + scf.structure = relax.structure + nscf.structure = relax.structure + + if scf.succ: + print('\nSCF completed successfully,\npassing on charge density.') + nscf.charge_density = scf.charge_density + + if relax.fail or scf.fail or nscf.done: + if nscf.succ: + print('\nNSCF completed successfully.') + break + + # Runs execute immediately at poll if ready. + # Poll should go at loops end. + wm.poll(1) # Sleep for 1 second between polls. + + +# Check end status +if i==max_polls-1: + print('\nMax polls exceeded without runs finishing.') +elif relax.fail: + print('\nRelaxation failed.') +elif scf.fail: + print('\nSCF failed.') +elif nscf.fail: + print('\nSCF failed.') +else: + print('\nAll runs completed successfully!') diff --git a/nexus/nexus/examples/dynamic_workflows/02_energy_convergence/dyn_energy_conv.py b/nexus/nexus/examples/dynamic_workflows/02_energy_convergence/dyn_energy_conv.py new file mode 100755 index 0000000000..456dbd2da5 --- /dev/null +++ b/nexus/nexus/examples/dynamic_workflows/02_energy_convergence/dyn_energy_conv.py @@ -0,0 +1,225 @@ +#! /usr/bin/env python3 + +''' +A simple type of dynamic workflow is to automatically determine +converged parameter values. In DFT, two such cases are convergence +of the total energy with respect to increasing planewave energy +cutoff and to increasingly large k-poing grids. + +This example first iteratively finds a converged planewave energy +cutoff for a diamond primitive cell using a BFD potential for carbon +and terminating when successive iterations produce total energies +within 1e-4 Ry of each other. The resulting energy cutoff is then +fed into another iterative convergence procedure for the k-point grid, +which stops when a tolerance of 1e-3 Ry has been met. The converged +values for the energy cutoff and k-point grid are 330 Ry and 7x7x7, +respectively. + +From this example, it is clear how the workflow can be extended to +include subsequent supercell expansion, Jastrow factor optimization, +and VMC/DMC runs with total energies converged below a specified +minimum statistical errorbar. +''' + +from nexus import settings,job,workflow_manager +from nexus import generate_physical_system +from nexus import generate_pwscf + + +settings( + results = '', + pseudo_dir = '../../qmcpack/pseudopotentials', + machine = 'ws8', + dynamic = True, + ) + + +def gen_system(tiling=None,kgrid=(1,1,1)): + system = generate_physical_system( + structure = 'diamond', + cell = 'prim', + tiling = tiling, + kgrid = kgrid, + C = 4, + ) + return system + + +# convenience function to make QE sims +def gen_qe(run_type = 'scf', + dynamic_id = 'qe', + path = None, + system = None, + ecutwfc = None, + nkgrid = None, + ): + if nkgrid is None: + nkgrid = 1 + path = '01_ecut_conv/ecut_'+str(ecutwfc) + else: + path = '02_kgrid_conv/kgrid_{0}{0}{0}'.format(nkgrid) + assert run_type in ('scf','nscf') + if run_type=='scf': + kgrid = 3*[nkgrid] + extra = dict(kgrid=kgrid,requires='none') + elif run_type=='nscf': + extra = dict(nosym=True,requires='charge_density') + if system is None: + system = gen_system() + qe = generate_pwscf( + identifier = run_type, + path = path, + job = job(cores=4), + system = system, + pseudos = ['C.BFD.upf'], + input_type = 'generic', + ecutwfc = ecutwfc, + dynamic_id = dynamic_id, + **extra + ) + return qe + + +# create the dynamic workflow manager +wm = workflow_manager() + + + +#==============================================# +# Planewave energy cutoff convergence workflow # +# # +# Iteratively increase the cutoff until the # +# energy difference between iterations falls # +# below a tolerance threshold. # +#==============================================# + +# convenience function for log printing +def print_progress(ecut,energies): + print() + print(50*'=') + print(' ecuts :',ecuts) + print(' energies:',energies) + if len(energies)>=2: + dE = abs(energies[-1]-energies[-2]) + print(' dE = {:7.5f} , tol = {:7.5f}'.format(dE,tol)) + print(50*'=') + print() + + +print(3*'\n'+70*'*') +print('Determining converged PW energy cutoff') +print(70*'*'+'\n') +max_runs = 10 # maximum number of scf runs allowed +energies = [] # total energy history +ecut = 50 # initial energy cutoff +tol = 1e-4 # tolerance for convergence (Ry) +converged = False +ecuts = [] + +# Start with a single QE simulation, ecut = 50 Ry +nruns = 1 +qe = gen_qe(ecutwfc=ecut) + +# Convergence iterations +while not converged: + print('poll') + + if qe.succ: + # Current QE run succeeded + # Capture the total energy and the energy cutoff + energies.append(qe.products.energy) + ecuts.append(ecut) + # Check if the tolerance has been met + if len(energies)<2 or abs(energies[-1]-energies[-2])>tol: + print_progress(ecut,energies) + # If not, increase the energy cutoff by 50% + ecut = int(((1.5*ecut)//10)*10) + # Run subsequent QE with higher cutoff + nruns += 1 + if nruns>max_runs: + dE = abs(energies[-1]-energies[-2]) + print('\n'+50*'*') + print('Maximum number of runs exceeded ({})'.format(max_runs)) + print('Convergence level requested: {:6.4e}'.format(tol)) + print('Convergence level reached : {:6.4e}'.format(abs(dE))) + print(50*'*'+'\n') + exit(1) + qe = gen_qe(ecutwfc=ecut) + else: + # When converged, report the final energy cutoff + print_progress(ecut,energies) + print('\n'+50*'*') + print('Converged!!! Final energy cutoff: '+str(ecut)) + print(50*'*') + converged = True # to exit polling loop + elif qe.fail: + print('\nQE run failed!!!') + exit(1) + + # Run simulations actively upon poll + wm.poll(1) + + + +#==============================================# +# k-point grid convergence workflow # +# # +# Iteratively increase the k-point grid until # +# the energy difference between iterations # +# falls below a tolerance threshold. # +#==============================================# + +# convenience function for log printing +def print_progress(nkgrid,energies): + print() + print(50*'=') + print(' nkgrids :',nkgrids) + print(' energies:',energies) + if len(energies)>=2: + dE = abs(energies[-1]-energies[-2]) + print(' dE = {:6.4f} , tol = {:6.4f}'.format(dE,tol)) + print(50*'=') + print() + +print(3*'\n'+70*'*') +print('Determining converged k-point grid') +print(70*'*'+'\n') +max_runs = 10 +energies = [] +nkgrid = 1 +tol = 1e-3 +converged = False +nkgrids = [] +nruns = 1 +qe = gen_qe(ecutwfc=ecut,nkgrid=nkgrid) +while not converged: + print('poll') + if qe.succ: + energies.append(qe.products.energy) + nkgrids.append(nkgrid) + if len(energies)<2 or abs(energies[-1]-energies[-2])>tol: + print_progress(nkgrid,energies) + nkgrid += 1 + nruns += 1 + if nruns>max_runs: + dE = abs(energies[-1]-energies[-2]) + print('\n'+50*'*') + print('Maximum number of runs exceeded ({})'.format(max_runs)) + print('Convergence level requested: {:6.4e}'.format(tol)) + print('Convergence level reached : {:6.4e}'.format(abs(dE))) + print(50*'*'+'\n') + exit(1) + qe = gen_qe(ecutwfc=ecut,nkgrid=nkgrid) + else: + print_progress(nkgrid,energies) + print('\n'+50*'*') + print('Converged!!! Final kgrid: {0}x{0}x{0}'.format(nkgrid)) + print(50*'*') + converged = True # to exit polling loop + elif qe.fail: + print('\nQE run failed!!!') + exit(1) + wm.poll(1) + + + diff --git a/nexus/nexus/examples/dynamic_workflows/02_energy_convergence/dyn_energy_conv_brief.py b/nexus/nexus/examples/dynamic_workflows/02_energy_convergence/dyn_energy_conv_brief.py new file mode 100755 index 0000000000..a7e3df17ec --- /dev/null +++ b/nexus/nexus/examples/dynamic_workflows/02_energy_convergence/dyn_energy_conv_brief.py @@ -0,0 +1,146 @@ +#! /usr/bin/env python3 + +from nexus import settings,job,workflow_manager +from nexus import generate_physical_system +from nexus import generate_pwscf + +''' +A simple type of dynamic workflow is to automatically determine +converged parameter values. In DFT, two such cases are convergence +of the total energy with respect to increasing planewave energy +cutoff and to increasingly large k-poing grids. + +This example first iteratively finds a converged planewave energy +cutoff for a diamond primitive cell using a BFD potential for carbon +and terminating when successive iterations produce total energies +within 1e-4 Ry of each other. The resulting energy cutoff is then +fed into another iterative convergence procedure for the k-point grid, +which stops when a tolerance of 1e-3 Ry has been met. The converged +values for the energy cutoff and k-point grid are 330 Ry and 7x7x7, +respectively. + +From this example, it is clear how the workflow can be extended to +include subsequent supercell expansion, Jastrow factor optimization, +and VMC/DMC runs with total energies converged below a specified +minimum statistical errorbar. +''' + +settings( + results = '', + pseudo_dir = '../../qmcpack/pseudopotentials', + machine = 'ws8', + dynamic = True, + ) + + +def gen_system(tiling=None,kgrid=(1,1,1)): + system = generate_physical_system( + structure = 'diamond', + cell = 'prim', + tiling = tiling, + kgrid = kgrid, + C = 4, + ) + return system + + +def gen_qe(run_type = 'scf', + dynamic_id = 'qe', + path = None, + system = None, + ecutwfc = None, + nkgrid = None, + ): + if nkgrid is None: + nkgrid = 1 + path = '01_ecut_conv/ecut_'+str(ecutwfc) + else: + path = '02_kgrid_conv/kgrid_{0}{0}{0}'.format(nkgrid) + assert run_type in ('scf','nscf') + if run_type=='scf': + kgrid = 3*[nkgrid] + extra = dict(kgrid=kgrid,requires='none') + elif run_type=='nscf': + extra = dict(nosym=True,requires='charge_density') + if system is None: + system = gen_system() + qe = generate_pwscf( + identifier = run_type, + path = path, + job = job(cores=4), + system = system, + pseudos = ['C.BFD.upf'], + input_type = 'generic', + ecutwfc = ecutwfc, + dynamic_id = dynamic_id, + **extra + ) + return qe + + +# start the workflow manager +wm = workflow_manager() + + +# determine planewave energy cutoff +max_runs = 10 +energies = [] +ecut = 50 +tol = 1e-4 +converged = False +ecuts = [] +nruns = 1 +qe = gen_qe(ecutwfc=ecut) +while not converged: + if qe.succ: + energies.append(qe.products.energy) + ecuts.append(ecut) + if len(energies)<2 or abs(energies[-1]-energies[-2])>tol: + nruns +=1 + if nruns>max_runs: + dE = abs(energies[-1]-energies[-2]) + print('\nMaximum number of runs exceeded!!!') + exit(1) + # dynamic portion + ecut = int(((1.5*ecut)//10)*10) + qe = gen_qe(ecutwfc=ecut) + else: + print('Converged!!! Final energy cutoff: '+str(ecut)) + converged = True + elif qe.fail: + print('\nQE run failed!!!') + exit(1) + wm.poll(1) + +# determine k-point grid, using the converged energy cutoff +max_runs = 10 +energies = [] +nkgrid = 1 +tol = 1e-3 +converged = False +nkgrids = [] +nruns = 1 +qe = gen_qe(ecutwfc=ecut,nkgrid=nkgrid) +while not converged: + if qe.succ: + energies.append(qe.products.energy) + nkgrids.append(nkgrid) + if len(energies)<2 or abs(energies[-1]-energies[-2])>tol: + nruns +=1 + if nruns>max_runs: + dE = abs(energies[-1]-energies[-2]) + print('\nMaximum number of runs exceeded!!!') + exit(1) + # dynamic portion + nkgrid += 1 + qe = gen_qe(ecutwfc=ecut,nkgrid=nkgrid) + else: + print('Converged!!! Final kgrid: {0}x{0}x{0}'.format(nkgrid)) + converged = True + elif qe.fail: + print('\nQE run failed!!!') + exit(1) + wm.poll(1) + + + diff --git a/nexus/nexus/examples/dynamic_workflows/README.rst b/nexus/nexus/examples/dynamic_workflows/README.rst new file mode 100644 index 0000000000..d04eefd281 --- /dev/null +++ b/nexus/nexus/examples/dynamic_workflows/README.rst @@ -0,0 +1,36 @@ +Dynamic Workflow Examples +========================= + +These examples illustrate the basic features of dynamic workflows in Nexus. +Dynamic workflows release the requirement that simulations be networked +together in a directed acyclic graph (DAG). This new feature allows workflows +to be programmed directly in native Python, which lays the foundation to +design and implement QMC algorithms constructed from multiple simulation +runs (e.g. SHDMC). + +Please note that this feature is under active development, so the interface +to dynamic workflows and the code in these examples may change at any time. + +Two examples are provided: + +1. A basic demonstration of how dependencies are processed. +2. A sequence of planewave energy cutoff and k-poing grid size based on a total energy tolerance. + +See the descriptions at the top of the example `.py` files. + + +Basic dependencies +------------------ + +This example shows how a familiar DAG-like Nexus workflow is translated to the dynamic setting. Here, a relaxation calculation passes a relaxed structure to subsequent SCF and NSCF runs, now at the moment of completion. Similarly, SCF produces and provides a charge density for the final NSCF run. + +Energy convergence +------------------ + +A simple type of dynamic workflow is to automatically determine converged parameter values. In DFT, two such cases are convergence of the total energy with respect to increasing planewave energy cutoff and to increasingly large k-poing grids. + +This example first iteratively finds a converged planewave energy cutoff for a diamond primitive cell using a BFD potential for carbon and terminating when successive iterations produce total energies within 1e-4 Ry of each other. The resulting energy cutoff is then fed into another iterative convergence procedure for the k-point grid, which stops when a tolerance of 1e-3 Ry has been met. The converged values for the energy cutoff and k-point grid are 330 Ry and 7x7x7, respectively. + +From this example, it is clear how the workflow can be extended to include subsequent supercell expansion, Jastrow factor optimization, and VMC/DMC runs with total energies converged below a specified minimum statistical errorbar. + + diff --git a/nexus/nexus/fileio.py b/nexus/nexus/fileio.py index 9f8715e8ae..d2ee7cbf39 100644 --- a/nexus/nexus/fileio.py +++ b/nexus/nexus/fileio.py @@ -30,6 +30,7 @@ from .periodic_table import Elements from .unit_converter import convert from . import numpy_extensions as npe +from .utilities import path_string class TextFile(DevBase): # interface to mmap files @@ -39,11 +40,13 @@ def __init__(self,filepath=None): self.mm = None self.f = None if filepath is not None: + filepath = path_string(filepath) self.open(filepath) #end if #end def __init__ def open(self,filepath): + filepath = path_string(filepath) if not os.path.exists(filepath): self.error('cannot open non-existent file: {0}'.format(filepath)) #end if @@ -243,7 +246,8 @@ class StandardFile(DevBase): def __init__(self,filepath=None): if filepath is None: None - elif isinstance(filepath, (str, Path)): + elif isinstance(filepath, str | bytes | Path): + filepath = path_string(filepath) self.read(filepath) else: self.error('unsupported input: {0}'.format(filepath)) @@ -255,7 +259,9 @@ def read(self,filepath): if not os.path.exists(filepath): self.error('read failed\nfile does not exist: {0}'.format(filepath)) #end if - self.read_text(open(filepath,'r').read()) + with open(filepath, "r") as f: + self.read_text(f.read()) + self.check_valid('read failed') #end def read @@ -264,7 +270,8 @@ def write(self,filepath=None): self.check_valid('write failed') text = self.write_text() if filepath is not None: - open(filepath,'w').write(text) + with open(filepath, "w") as f: + f.write(text) #end if return text #end def write diff --git a/nexus/nexus/gamess.py b/nexus/nexus/gamess.py index 1267997beb..1fcc81f8f6 100644 --- a/nexus/nexus/gamess.py +++ b/nexus/nexus/gamess.py @@ -225,7 +225,8 @@ def app_command(self): def check_sim_status(self): - output = open(os.path.join(self.locdir,self.outfile),'r').read() + with open(os.path.join(self.locdir,self.outfile), "r") as out: + output = out.read() #errors = open(os.path.join(self.locdir,self.errfile),'r').read() self.failed = 'EXECUTION OF GAMESS TERMINATED -ABNORMALLY-' in output diff --git a/nexus/nexus/gamess_analyzer.py b/nexus/nexus/gamess_analyzer.py index ca5783d0a5..7e003f7180 100644 --- a/nexus/nexus/gamess_analyzer.py +++ b/nexus/nexus/gamess_analyzer.py @@ -21,6 +21,7 @@ from .fileio import TextFile from .simulation import SimulationAnalyzer,Simulation from .gamess_input import GamessInput +from .utilities import path_string def assign_value(host,dest,file,string): @@ -68,6 +69,7 @@ def __init__(self,arg0=None,prefix=None,analyze=False,exit=False,**outfilenames) infile = arg0 #end if if infile is not None: + infile = path_string(infile) info = self.info info.path = os.path.dirname(infile) info.input = GamessInput(infile) @@ -194,6 +196,8 @@ def analyze_log(self): self.ao_populations = ao_populations #end if #end if + if log is not None: + log.close() #end def analyze_log @@ -484,6 +488,7 @@ def analyze_punch(self): #end if punch.norbitals = norbs #end if + text.close() #end if except: if self.info.exit: diff --git a/nexus/nexus/gamess_input.py b/nexus/nexus/gamess_input.py index f47a0c819a..f6dac9184f 100644 --- a/nexus/nexus/gamess_input.py +++ b/nexus/nexus/gamess_input.py @@ -36,6 +36,7 @@ from .developer import DevBase, obj, error, warn from .nexus_base import nexus_noncore from .simulation import SimulationInput +from .utilities import path_string class GIbase(DevBase): @@ -801,6 +802,7 @@ class GamessInput(SimulationInput,GIbase): def __init__(self,filepath=None): if filepath is not None: + filepath = path_string(filepath) self.read(filepath) #end if #end def __init__ diff --git a/nexus/nexus/gaussian_process.py b/nexus/nexus/gaussian_process.py deleted file mode 100644 index 722dde934d..0000000000 --- a/nexus/nexus/gaussian_process.py +++ /dev/null @@ -1,2253 +0,0 @@ -################################################################## -## (c) Copyright 2018- by Richard K. Archibald ## -## and Jaron T. Krogel ## -################################################################## - - -#====================================================================# -# gaussian_process.py # -# Uses Gaussian Processes to estimate optimization surfaces of # -# noisy data. # -# # -# Content summary: # -# lhs # -# Function to generate a latin-hypercube design. # -# # -# _lhsmaximin # -# Function to maximize the minimum distance between points. # -# Subroutine of lhs. # -# # -# _lhsclassic # -# Subroutine of _lhsmaximin # -# # -# _pdist # -# Function to calculate the pair-wise point distances of a # -# matrix. Subroutine of lhsmaximin. # -# # -# _fdist # -# Function to calculate distances between all points. # -# Subroutine of find_hyperparameters, find_min, and # -# find_new_points. # -# # -# cfgp # -# Function to calculate correlation function for Gaussian # -# Process. Subroutine of cmgp. # -# # -# cmgp # -# Function to calculate correlation matrix for Gaussian # -# Process. Subroutine of find_min. # -# # -# find_hyperparameters # -# Function to find best Gaussian Process hyperparameters. # -# Subroutine of gp_opt. # -# # -# find_min # -# Function to find local minimum of Gaussian Process surface. # -# Subroutine of gp_opt. # -# # -# find_new_points # -# Function to estimate optimal new points for Gaussian Process. # -# Subroutine of gp_opt. # -# # -# multiscale_E # -# Function to perform multiscale normalization of E. # -# Subroutine of gp_opt. # -# # -# inv_multiscale_E # -# Function to reverse multiscale normalization of E. # -# Subroutine of gp_opt. # -# # -# norm_pos # -# Function to normalize molecular positions to unit hyper cube. # -# Subroutine of gp_opt. # -# # -# inv_norm_pos # -# Function to reverse normalization of molecular positions. # -# Subroutine of gp_opt. # -# # -# gp_opt_setup # -# Function that sets up parameters and variables for GP. # -# # -# gp_opt # -# Function that performs one iteration of Gaussian Process # -# optimization. This is the main interface to Gaussian Process # -# iterations. # -# # -# opt_surface_f # -# Example function to optimize. # -# # -# gp_opt_example # -# Example using Gaussian Process optimization on opt_surface_f. # -# # -#====================================================================# - -import os -import numpy as np -from .developer import DevBase, obj, unavailable, error -from . import numpy_extensions as npe - -try: - import matplotlib.pyplot as plt -except: - plt = unavailable('matplotlib.pyplot') -#end try -try: - from scipy.spatial import Delaunay -except: - Delaunay = unavailable('scipy.spatial','Delaunay') -#end try -try: - from scipy.linalg import logm -except: - logm = unavailable('scipy.linalg','logm') -#end try - - -class GParmFlags: - """ - Define an empty class to store GP parameters and information - """ - pass - -def lhs(n, samples=None, iterations=None): - """ - Generate a latin-hypercube design - - Parameters - ---------- - n : int - The number of factors to generate samples for - - Optional - -------- - samples : int - The number of samples to generate for each factor (Default: n) - - iterations : int - The number of iterations in the maximin and correlations algorithms - (Default: 5). - - Returns - ------- - H : 2d-array - An n-by-samples design matrix that has been normalized so factor - values are uniformly spaced between zero and one. - - - Example - ------- - - A 4-factor design with 5 samples and 10 iterations:: - - >>> lhs(4, samples=5, iterations=10) - - """ - H = None - - if samples is None: - samples = n - - if iterations is None: - iterations = 5 - - H = _lhsmaximin(n, samples, iterations) - - - return H - -############################################################################### - -def _lhsclassic(n, samples): - # Generate the intervals - cut = np.linspace(0, 1, samples + 1) - - # Fill points uniformly in each interval - u = np.random.rand(samples, n) - a = cut[:samples] - b = cut[1:samples + 1] - rdpoints = np.zeros_like(u) - for j in range(n): - rdpoints[:, j] = u[:, j]*(b-a) + a - - # Make the random pairings - H = np.zeros_like(rdpoints) - for j in range(n): - order = np.random.permutation(range(samples)) - H[:, j] = rdpoints[order, j] - - return H - - -############################################################################### - -def _lhsmaximin(n, samples, iterations): - maxdist = 0 - - # Maximize the minimum distance between points - for i in range(iterations): - Hcandidate = _lhsclassic(n, samples) - - d = _pdist(Hcandidate) - if maxdist>> x = np.array([[0.1629447, 0.8616334], - ... [0.5811584, 0.3826752], - ... [0.2270954, 0.4442068], - ... [0.7670017, 0.7264718], - ... [0.8253975, 0.1937736]]) - >>> _pdist(x) - array([ 0.6358488, 0.4223272, 0.6189940, 0.9406808, 0.3593699, - 0.3908118, 0.3087661, 0.6092392, 0.6486001, 0.5358894]) - - """ - - x = np.atleast_2d(x) - assert len(x.shape)==2, 'Input array must be 2d-dimensional' - - m, n = x.shape - if m<2: - return [] - - d = np.zeros((m**2-m)/2) - c_v = 0 - for i in range(m - 1): - d[0+c_v:m-i-1+c_v]=np.sqrt(np.sum((np.repeat(np.reshape(x[i, :],\ - [1,n]),m-i-1,axis=0)-x[i+1:m+1, :])**2,axis=1)) - c_v = c_v+m-i-1 - - return d - -############################################################################### - -def _fdist(x): - - """ - Calculate Distance between all points - - - Parameters - ---------- - x: n x d array of points - - Returns - ------- - Dm : n x m correlation matrix - - """ - - [n,d] = x.shape - Dm = np.zeros([n,n]) - - for jn in range(n): - Dm[jn,:] = np.sqrt(np.sum((np.repeat(np.reshape(x[jn,:],[1,d]),\ - n,axis=0)-x)**2,axis=1)) - - - return Dm -############################################################################### - -def opt_surface_f(x,opt_fun): - - """ - Optimization Surface Function - - Parameters - ---------- - x: n x d-array, x \in Hyper cube - opt_fun: Optimization Function case - - Returns - ------- - y : value of optimization surface function - - """ - [n,d] = x.shape - - if opt_fun == 1: - y = np.zeros([n,1]) - for jp in range(n): - y[jp,0] = lennard_jones(x[jp,:]) - elif opt_fun == 2: - y = np.zeros([n,1]) - for jp in range(n): - y[jp,0] = beale(x[jp,:]) - elif opt_fun == 3: - y = np.zeros([n,1]) - for jp in range(n): - y[jp,0] = rosenbrock(x[jp,:]) - elif opt_fun == 4: - y = np.zeros([n,1]) - for jp in range(n): - y[jp,0] = goldstein_price(x[jp,:]) - else: - y = np.reshape(2.0*np.sin(np.pi*np.sum(x**2,1)/2)-1,[n,1]) - - - return y - - -############################################################################### -def lennard_jones(x): - # parameters, 1+2+3*nx - x = x.ravel() - nparams = len(x) - if nparams!=1 and nparams%3!=0 or nparams==0: - print('invalid number of parameters for lennard jones') - exit() - #end if - r = [[ 0,0,0], - [x[0],0,0]] - if nparams>1: - r.append([x[1],x[2],0]) - #end if - if nparams>3: - i=3 - while i+2=0 - ep: val ep>0 - - Returns - ------- - y : value of correlation function - - """ - - y = np.exp(-ep*r**2) - - return y - -############################################################################### - -def cmgp(S1,S2,ep): - - """ - Calculate correlation matrix for Gaussian Process - - - Parameters - ---------- - S1: n x d array of points - S2: m x d array of points - ep: GP kernel parameter ep>0 - - Returns - ------- - K : n x m correlation matrix - - """ - - n = S1.shape[0] - d = S1.shape[1] - m = S2.shape[0] - K = np.zeros([n,m]) - - for jn in range(n): - K[jn,:] = np.sqrt(np.sum((np.repeat(np.reshape(S1[jn,:],[1,d]),\ - m,axis=0)-S2)**2,axis=1)) - - K = cfgp(K,ep) - - return K - -############################################################################### - -def find_hyperparameters(mol_pos,E,dE): - - """ - Finds best Gaussian Process hyperparameters - - - Parameters - ---------- - mol_pos: GP centers - E: Energy for GP centers - dE: Uncertainty in energy - - Returns - ------- - hyp_parm: GP hyperparameters - Co_GP: GP coefficents - """ - [Nc,d] = mol_pos.shape - - W = np.diag(dE[:,0]) - - D =_fdist(mol_pos) - - hyp_parm = np.zeros(2) - - hyp_parm[0] = np.log(np.max(np.min(D+np.max(D)*np.eye(Nc),axis=1)))/2.0 - dhyp_parm = np.zeros(2) - dhyp_parm[:] = 1e-1*np.abs(hyp_parm[0]) - tol = 1e-2*np.abs(hyp_parm[0]) - - K = np.exp(2.0*hyp_parm[1])*cfgp(D,np.exp(-2.0*hyp_parm[0])) - Kw_inv = np.linalg.pinv(K+W) - Co_GP = np.matmul(Kw_inv,E) - - b_loocv_err = np.matmul(np.transpose(E),Co_GP)+np.trace(logm(K+W)) - - while max(dhyp_parm)>tol: - for jp in range(hyp_parm.shape[0]): - did_move = 0 - chyp_parm = np.copy(hyp_parm) - chyp_parm[jp] = chyp_parm[jp]+dhyp_parm[jp] - K = np.exp(2.0*chyp_parm[1])*cfgp(D,np.exp(-2.0*chyp_parm[0])) - Kw_inv = np.linalg.pinv(K+W) - Co_GP = np.matmul(Kw_inv,E) - - c_loocv_err = np.matmul(np.transpose(E),Co_GP)+np.trace(logm(K+W)) - - if c_loocv_err1: - T = Delaunay(mol_pos) - us_ind = np.setdiff1d(np.arange(Nc),np.unique(T.convex_hull)) - if us_ind.shape[0] == 0: - us_ind = np.zeros(1, dtype=int) - us_ind[0] = np.argmin(E) - else: - us_ind = np.arange(Nc) - - D =_fdist(mol_pos) - best_pos = mol_pos - ref_dis = np.min(np.min(D+np.max(D)*np.eye(Nc),axis=1))/10 - K = np.exp(2.0*hyp_parm[1])*cfgp(D,np.exp(-2.0*hyp_parm[0])) - W = np.diag(dE[:,0]) - Kw_inv = np.linalg.pinv(K+W) - - cnum = np.linalg.cond(K+W) - if cnum>1e16: - print('Warning high condition number results may suffer') - - delta_pos = ref_dis+np.zeros([Nc,d]) - tol_pos = ref_dis/10 - best_E = np.matmul(K,Co_GP) - Nc_search = us_ind.shape[0] - - - delta_pos = delta_pos[us_ind,:] - best_E = best_E[us_ind,:] - best_pos = best_pos[us_ind,:] - - - while np.max(delta_pos)>tol_pos: - for jp in range(Nc_search): - for jd in range(d): - did_move = 0 - c_pos = np.copy(best_pos) - c_pos[jp,jd]= min(best_pos[jp,jd]+delta_pos[jp,jd],1.0) - - Kc = np.exp(2.0*hyp_parm[1])*cmgp(np.reshape(c_pos[jp,:],[1,d]),mol_pos,np.exp(-2.0*hyp_parm[0])) - c_E = np.matmul(Kc,Co_GP) - if c_E1: - us_ind = np.argwhere(T.find_simplex(best_pos)>-1) - if us_ind.shape[0] == 0: - us_ind = np.argwhere(T.simplices==np.argmin(E)) - c_E = np.zeros([us_ind.shape[0],1]) - for jp in range(us_ind.shape[0]): - c_E[jp] = np.mean(E[T.simplices[us_ind[jp,0],:],:]) - - best_ind = np.argmin(c_E[:,0]) - best_E = np.reshape(c_E[best_ind,:],[1,1]) - best_pos = np.mean(mol_pos[T.simplices[us_ind[best_ind,0],:],:],axis=0) - else: - best_E = best_E[us_ind[:,0],:] - best_pos = best_pos[us_ind[:,0],:] - else: - us_ind = np.union1d(np.argwhere(best_pos[:,0]>min(mol_pos)),np.argwhere(best_pos[:,0]1: - jp = 0 - ind_T = T.find_simplex(best_pos) - ind_T = np.reshape(ind_T,[ind_T.shape[0],1]) - while jp1: - min_ind = np.argmin(best_E[us_ind[:,0],0]) - best_E[us_ind[0,0],0] = best_E[us_ind[min_ind,0],0] - best_pos[us_ind[0,0],:] = best_pos[us_ind[min_ind,0],:] - best_E = np.delete(best_E,us_ind[1:us_ind.shape[0],0],0) - best_pos = np.delete(best_pos,us_ind[1:us_ind.shape[0],0],0) - ind_T = np.delete(ind_T,us_ind[1:us_ind.shape[0],0],0) - - jp += 1 - - jp = 0 - while jp1: - min_ind = np.argmin(best_E[us_ind[:,0],0]) - best_E[us_ind[0,0],0] = best_E[us_ind[min_ind,0],0] - best_pos[us_ind[0,0],:] = best_pos[us_ind[min_ind,0],:] - best_E = np.delete(best_E,us_ind[1:us_ind.shape[0],0],0) - best_pos = np.delete(best_pos,us_ind[1:us_ind.shape[0],0],0) - - jp += 1 - - ind_T = T.find_simplex(best_pos) - ind_T = np.reshape(ind_T,[ind_T.shape[0],1]) - - if best_E.shape[0] > 1: - ind_sort = np.argsort(best_E[:,0]) - ind_rm = np.argwhere(best_E[ind_sort,0]>np.mean(E)-np.std(E)) - if ind_rm.shape[0]>0: - if ind_rm[0,0] == 0: - ind_rm = 1 - else: - ind_rm = min(ind_rm[0,0],d+1) - - ind_sort = ind_sort[0:ind_rm] - - best_E = best_E[ind_sort,:] - best_pos = best_pos[ind_sort,:] - ind_T = ind_T[ind_sort,:] - - neig_data_ind = T.simplices[ind_T[:,0],:] - else: - - jp = 0 - while jp1: - min_ind = np.argmin(best_E[us_ind[:,0],0]) - best_E[us_ind[0,0],0] = best_E[us_ind[min_ind,0],0] - best_pos[us_ind[0,0],:] = best_pos[us_ind[min_ind,0],:] - best_E = np.delete(best_E,us_ind[1:us_ind.shape[0],0],0) - best_pos = np.delete(best_pos,us_ind[1:us_ind.shape[0],0],0) - - jp += 1 - - if best_E.shape[0] > 1: - ind_sort = np.argsort(best_E[:,0]) - ind_rm = np.argwhere(best_E[ind_sort,0]>np.mean(E)-np.std(E)) - if ind_rm.shape[0]>0: - if ind_rm[0,0] == 0: - ind_rm = 1 - else: - ind_rm = ind_rm[0,0] - - ind_sort = ind_sort[0:ind_rm] - - best_E = best_E[ind_sort,:] - best_pos = best_pos[ind_sort,:] - - neig_data_ind = np.zeros([best_pos.shape[0],2], dtype=int) - for jp in range(best_pos.shape[0]): - c_dis = np.sqrt(np.sum((np.repeat(np.reshape(best_pos[jp,:],[1,d]),\ - mol_pos.shape[0],axis=0)-mol_pos)**2,axis=1)) - sort_ind = np.argsort(c_dis) - neig_data_ind[jp,0]=sort_ind[0] - neig_data_ind[jp,1]=sort_ind[1] - - ## Estimate Error - K_res = np.exp(2.0*hyp_parm[1])*cmgp(best_pos,mol_pos,np.exp(-2.0*hyp_parm[0])) - best_dE = np.reshape(2*np.abs(np.exp(2.0*hyp_parm[1])-\ - np.diag(np.matmul(K_res,np.matmul(Kw_inv,np.transpose(K_res))))),[best_pos.shape[0],1]) - - return best_pos,best_E,best_dE,neig_data_ind - - -############################################################################### -def find_new_points(mol_pos,best_pos,delta_r,Nc0): - - """ - Estimate optimal new points for Gaussian Process - - - Parameters - ---------- - best_pos: Estimated local minimum - best_E: Estimated local energies - delta_r: Maximum distance of new search space - Nc0: Number of points to add - - Returns - ------- - new_points: New sample points for GP - """ - - [Nc,d] = mol_pos.shape - - if best_pos.shape[0]>Nc0: - best_pos = best_pos[0:Nc0,:] - - new_points = np.zeros([Nc0,d]) - n_clusters = best_pos.shape[0] - ind_clusters = np.round(np.linspace(0,n_clusters,n_clusters+1)*Nc0/(n_clusters)) - ind_clusters = ind_clusters.astype(int) - shyper_cube = np.zeros([d,2]) - n_min_d = 5 - - for jc in range(n_clusters): - n_pnts = ind_clusters[jc+1]-ind_clusters[jc] - shyper_cube[:,0] = np.maximum(best_pos[jc,:]-delta_r,0) - shyper_cube[:,1] = np.minimum(best_pos[jc,:]+delta_r,1) - c_dis = min(np.sqrt(np.sum((np.repeat(np.reshape(best_pos[jc,:],[1,d]),\ - mol_pos.shape[0],axis=0)-mol_pos)**2,axis=1))) - - test_points = np.repeat(np.reshape(shyper_cube[:,1]-shyper_cube[:,0],[1,d]) \ - ,n_pnts,axis=0)*lhs(d,n_pnts)+np.repeat(np.reshape(shyper_cube[:,0],[1,d]),n_pnts,axis=0) - - D =_fdist(np.append(mol_pos,new_points[0:ind_clusters[jc]+n_pnts,:],axis=0)) - b_mes_v = np.min(D+np.max(D)*np.eye(Nc+ind_clusters[jc]+n_pnts),axis=1) - - ## Only includes best_pos if it is significantly different from mol_pos ## - if c_dis>min(b_mes_v): - test_points[0,:] = best_pos[jc,:] - b_mes_v[0] = c_dis - - b_mes = np.sum(b_mes_v) - new_points[ind_clusters[jc]:ind_clusters[jc]+n_pnts,:] = test_points - - for jit in range(n_min_d): - cnew_points = np.copy(new_points) - test_points = np.repeat(np.reshape(shyper_cube[:,1]-shyper_cube[:,0],[1,d]) \ - ,n_pnts,axis=0)*lhs(d,n_pnts)+ \ - np.repeat(np.reshape(shyper_cube[:,0],[1,d]),n_pnts,axis=0) - - D =_fdist(np.append(mol_pos,cnew_points[0:ind_clusters[jc]+n_pnts,:],axis=0)) - c_mes_v = np.min(D+np.max(D)*np.eye(Nc+ind_clusters[jc]+n_pnts),axis=1) - ## Only includes best_pos if it is significantly different from mol_pos ## - if c_dis>min(c_mes_v): - test_points[0,:] = best_pos[jc,:] - c_mes_v[0] = c_dis - - cnew_points[ind_clusters[jc]:ind_clusters[jc]+n_pnts,:] = test_points - c_mes = np.sum(c_mes_v) - - if c_mes>b_mes: - new_points = np.copy(cnew_points) - b_mes = c_mes - - - return new_points - -############################################################################### - -def multiscale_E(E,dE): - - """ - Multiscale normalization of E - - - Parameters - ---------- - E: Energy - dE: Uncertainty in Energy - - Returns - ------- - E_parm: Scale parameters - E_scaled: Scaled energies - dE_scaled: Scaled uncertainties in energies - """ - - E_parm = np.zeros(3) - E_parm[0] = min(E) - us_ind = np.argsort(E, axis=0) - E_parm[1] = E[us_ind[np.int(np.round(E.shape[0]/4.0)),0],0] - E_parm[1] = min(max(E_parm[1],E_parm[0]+100*np.mean(dE[np.argwhere(E<=E_parm[1])])),max(E)) - if E_parm[1] == E_parm[0]: - E_parm[1] = min(E_parm[0]+1,max(E)) - - E_scaled = (np.copy(E)-E_parm[0])/(E_parm[1]-E_parm[0]) - dE_scaled = np.copy(dE)/(E_parm[1]-E_parm[0]) - us_ind = np.argwhere(E_scaled[:,0]>1.0) - - if us_ind.shape[0]>0: - dE_scaled[us_ind[:,0],:] = np.log(1+dE_scaled[us_ind[:,0],:]/E_scaled[us_ind[:,0],:]) - E_scaled[us_ind[:,0],:] = np.log(E_scaled[us_ind[:,0],:])+1 - E_parm[2] = max(E_scaled) - E_scaled[us_ind[:,0],:] = 9.0*(E_scaled[us_ind[:,0],:]-1)/(E_parm[2]-1) +1 - dE_scaled[us_ind[:,0],:] = 9.0*dE_scaled[us_ind[:,0],:]/(E_parm[2]-1) - dE_scaled[us_ind[:,0],:] = np.maximum(dE_scaled[us_ind[:,0],:],np.mean(dE_scaled[np.argwhere(E<=E_parm[1])])) - - - - return E_parm,E_scaled,dE_scaled - -############################################################################### - -def inv_multiscale_E(E_parm,E_scaled,dE_scaled): - - """ - Reverses Multiscale normalization of E - - - Parameters - ---------- - E_parm: Scale parameters - E_scaled: Scaled energies - - Returns - ------- - E: Energy - """ - E = np.copy(E_scaled) - dE = np.copy(dE_scaled) - if E_parm[2]>0: - us_ind = np.argwhere(E[:,0]>1.0) - if us_ind.shape[0]>0: - E[us_ind[:,0],:] = np.exp((E[us_ind[:,0],:]-1)*(E_parm[2]-1)/9.0) - - E = E*(E_parm[1]-E_parm[0])+E_parm[0] - dE = dE*(E_parm[1]-E_parm[0]) - - return E,dE - -############################################################################### - -def inv_norm_pos(mol_pos_norm,hyper_cube): - - """ - Reverses normalization of molecular positions to unit hyper cube - - - Parameters - ---------- - hyper_cube: Hyper cube - mol_pos_norm: Normalized GP centers - - - Returns - ------- - mol_pos: GP centers - """ - - [n,d] = mol_pos_norm.shape - mol_pos = np.repeat(np.reshape(hyper_cube[:,1]-hyper_cube[:,0],[1,d]) \ - ,n,axis=0)*mol_pos_norm+ \ - np.repeat(np.reshape(hyper_cube[:,0],[1,d]),n,axis=0) - - - return mol_pos - - -############################################################################### - -def norm_pos(mol_pos,hyper_cube): - - """ - Reverses normalization of molecular positions to unit hyper cube - - - Parameters - ---------- - hyper_cube: Hyper cube - mol_pos_norm: Normalized GP centers - - - Returns - ------- - mol_pos: GP centers - """ - - [n,d] = mol_pos.shape - mol_pos_norm = (mol_pos-np.repeat(np.reshape(hyper_cube[:,0],[1,d]),n,axis=0))/ \ - np.repeat(np.reshape(hyper_cube[:,1]-hyper_cube[:,0],[1,d]),n,axis=0) - - - return mol_pos_norm - -############################################################################### - - -def gp_opt_setup(GP_info): - """ - Setup parameters and variables for GP - - - Parameters - ---------- - GP_info: GP information - E_b: Scale parameters - E_scaled: Scaled energies - - - Returns - ------- - E: - """ - - ## Define Empty arrays for energies, positions, and uncertainties - E = [] - dE = [] - mol_pos = [] - - best_pos =[] - best_E = [] - - d = GP_info.hyper_cube.shape[0] - try: - GP_info.n_its - except: - GP_info.n_its = 5 # Number of maximum iterations - - try: - GP_info.do_vis - except: - GP_info.do_vis = 0 # Visualize Error - - - try: - GP_info.Nc0 - except: - GP_info.Nc0 = (d+2)*(d+1) # Number of points to add per iteration - - try: - GP_info.delta_r - except: - GP_info.delta_r = 0.5 # Initial Radius of Convergence - - try: - GP_info.delta_r_s - except: - GP_info.delta_r_s = 1.25 # Radius shrink factor - - - try: - GP_info.n_min_d - except: - GP_info.n_min_d = 10 # Number of times to resample LHC - - return E,dE,mol_pos,best_pos,best_E,GP_info - -############################################################################### - -def gp_opt(E,dE,mol_pos,GP_info): - """ - Setup parameters and variables for GP - - - Parameters - ---------- - best_pos: Estimated local minimum - best_E: Estimated local energies - mol_pos: GP centers - GP_info: GP information - - E: Energy for GP centers - dE: Uncertainty in energy for GP centers - mol_pos: GP coefficents - GP_info: GP information - - Returns - ------- - new_points: New points to sample - best_pos: Estimated local minimum - best_E: Estimated local energies - GP_info: GP information - """ - - ## Define Empty arrays for energies, positions, and uncertainties - d = GP_info.hyper_cube.shape[0] - - if GP_info.jits == 0: - mol_pos_norm = lhs(d,GP_info.Nc0,GP_info.n_min_d) - new_points = inv_norm_pos(mol_pos_norm,GP_info.hyper_cube) - best_pos = [] - best_E =[] - best_dE = [] - neig_data = [] - else: - GP_info.delta_r = GP_info.delta_r/GP_info.delta_r_s - mol_pos_norm = norm_pos(mol_pos,GP_info.hyper_cube) - - - E_parm,E_scaled,dE_scaled = multiscale_E(E,dE) - ## Best Approximation of Optimization Surface ## - hyp_parm,Co_GP = find_hyperparameters(mol_pos_norm,E_scaled,dE_scaled) - ## Find Global Min ## - best_pos_norm,best_E_scaled,best_dE_scaled,neig_data_ind = find_min(Co_GP,mol_pos_norm,E_scaled,dE_scaled,hyp_parm) - best_E,best_dE = inv_multiscale_E(E_parm,best_E_scaled,best_dE_scaled) - best_pos = inv_norm_pos(best_pos_norm,GP_info.hyper_cube) - - new_points = find_new_points(mol_pos_norm,best_pos_norm,GP_info.delta_r,GP_info.Nc0) - new_points = inv_norm_pos(new_points,GP_info.hyper_cube) - - neig_data = E[neig_data_ind,0] - neig_data = np.append(neig_data,dE[neig_data_ind,0],axis=0) - - if GP_info.do_vis == 1: - - - neig_bool = neig_data[0:best_E.shape[0],:]- \ - 2*neig_data[best_E.shape[0]:2*best_E.shape[0],:] - neig_bool = neig_bool1: - GP_info.hyper_cube[1:d,0] = 0 - GP_info.n_its = 5 - - if d == 3: - print('True min: f(x) = -3, x = [1 .5 sqrt(3)/2]') - else: - print('True min: f(x) = -1, x = 1') - - elif opt_fun == 2: - d = 2 - GP_info.hyper_cube = np.ones([d,2]) # Upper and lower bound for each dimension - GP_info.hyper_cube[0,0] = 2 - GP_info.hyper_cube[1,0] = -.5 - GP_info.hyper_cube[0,1] = 4 - GP_info.hyper_cube[1,1] = 1 - - print('Only defined for d=2') - print('2D function, global minimum at (3,.5)' ) - - elif opt_fun == 3: - - if d>7: - d = 2 - elif d<3: - d = 3 - - - GP_info.Nc0 = 2*(d+2)*(d+1) - GP_info.hyper_cube = 1.5*np.ones([d,2]) # Upper and lower bound for each dimension - GP_info.hyper_cube[:,0] = 0.5 - - print('Only defined for d=3-7') - print('Global minimum at (1,1,...,1)') - - elif opt_fun == 4: - d = 2 - GP_info.hyper_cube = np.ones([d,2]) # Upper and lower bound for each dimension - GP_info.hyper_cube[0,0] = -1 - GP_info.hyper_cube[1,0] = -2 - GP_info.hyper_cube[0,1] = 1 - GP_info.hyper_cube[1,1] = 0 - - print('Only defined for d=2') - print('2D function, global minimum at (0,-1)' ) - - else: - GP_info.hyper_cube = np.ones([d,2])/2 # Upper and lower bound for each dimension - GP_info.hyper_cube[:,0] = -GP_info.hyper_cube[:,0] - - GP_info.n_its = 4 - - print('True min: f(x) = -1, x = 0') - - ## Setup Gausian Process Structure ## - try: - GP_info.hyper_cube - E,dE,mol_pos,best_pos,best_E,GP_info = gp_opt_setup(GP_info) - except: - print('Please Define GP_info.hyper_cube') - exit - - ## Do Gausian Process Iteration ## - - for jits in range(GP_info.n_its): - GP_info.jits = jits - new_points,best_pos,best_E,best_dE,GP_info,neig_data = gp_opt(E,dE,mol_pos,GP_info) - if jits < GP_info.n_its-1: - ## Simulate random uncertainty in optimization function - new_dE = (sigma_b-sigma_a)*np.random.rand(GP_info.Nc0,1)+sigma_a - new_E = opt_surface_f(new_points,opt_fun)+new_dE*np.random.randn(GP_info.Nc0, 1) - if jits == 0: - mol_pos = np.copy(new_points) - E = np.copy(new_E) - dE = np.copy(new_dE) - else: - mol_pos = np.append(mol_pos,new_points,axis=0) - E = np.append(E,new_E,axis=0) - dE = np.append(dE,new_dE,axis=0) - - - print('Best Guess in position: ') - print(best_pos) - print('Best Guess in energy: ') - print(best_E) -#end def gp_opt_example - - -############################################################################### - - - - -class GPState(DevBase): - """ - Represents internal state of a Gaussian Process iteration. - - The GPState class is the primary interface to the procedural GP optimization - approach represented by the gp_opt function and sub-functions. This class - represents the state of the GP at each iteration and allows for the state - to be stored and loaded from disk. This allows for interruptible GP - optimizations, which is useful when interfacing to target functions that - are expensive to evaluate, such as a QMC energy surface that is evaluated - on an HPC machine with Nexus driven workflows. - - GPState is not intended for public instantiation. GaussianProcessOptimizer - class is the sole intended owner. Read only access (intended) is granted - by GaussianProcessOptimizer to the user when a GPState instance is passed in - to the user-provided energy_function. See GaussianProcessOptimizer.optimize. - """ - - def __init__(self, - param_lower = None, - param_upper = None, - niterations = None, - save_path = './', - ): - """ - Setup initial GP data. - - Parameters - ---------- - param_lower : Lower bounds of the parameter search domain (list-like). - param_upper : Upper bounds of the parameter search domain (list-like). - niterations : Number of GP iterations to perform. - save_path : (Optional) directory where state snapshots will be saved. - """ - if isinstance(param_lower,GPState): - o = param_lower.copy() - self.__dict__ = o.__dict__ - return - #end if - dim = -1 - Pdomain = None - E = None - dE = None - P = None - Popt = None - Eopt = None - GP_info = None - if param_lower is not None: - dim = len(param_lower) - param_lower = np.array(param_lower) - param_upper = np.array(param_upper) - hyper_cube = np.zeros([dim,2],dtype=float) - hyper_cube[:,0] = param_lower - hyper_cube[:,1] = param_upper - Pdomain = hyper_cube.copy() - # Setup Gaussian Process data structure - GP_info = GParmFlags() - GP_info.n_its = niterations - GP_info.Nc0 = 2*(dim+2)*(dim+1) - GP_info.hyper_cube = hyper_cube - E,dE,P,Popt,Eopt,GP_info = gp_opt_setup(GP_info) - #end if - self.save_path = save_path - self.dim = dim - self.Pdomain = Pdomain - self.E = E - self.dE = dE - self.P = P - self.Popt = Popt - self.Eopt = Eopt - self.GP_info = GP_info - self.iteration = -1 - self.Pnew = None - self.neig_data = None - self.Popt_hist = [] - self.Eopt_hist = [] - #end def __init__ - - - def gp_inputs(self): - """ - Returns inputs required by the gp_opt function. - """ - return self.list('E dE P GP_info'.split()) - #end def gp_inputs - - - def update_gp(self,gp_opt_outputs): - """ - Stores outputs from the gp_opt_function. - """ - self.Pnew = gp_opt_outputs[0] - self.Popt = gp_opt_outputs[1] - self.Eopt = gp_opt_outputs[2] - self.dEopt = gp_opt_outputs[3] - self.GP_info = gp_opt_outputs[4] - self.neig_data = gp_opt_outputs[5] - #end def update_gp - - - def parameters(self): - """ - Returns parameters generated/sampled in the current iteration. - """ - return self.Pnew.copy() - #end def parameters - - - def sample_parameters(self): - """ - Calls the gp_opt function to obtain LHC parameter samples and predicted - optimal parameters and energies. - """ - self.GP_info.jits = self.iteration - self.update_gp(gp_opt(*self.gp_inputs())) - return self.parameters() - #end def sample_parameters - - - def update_energies(self,energies,errors): - """ - Appends parameter and energy+error data to internal state arrays. - """ - - if self.iteration==0: - self.P = self.Pnew.copy() - self.E = energies.copy() - self.dE = errors.copy() - else: - self.P = np.append(self.P ,self.Pnew,axis=0) - self.E = np.append(self.E ,energies ,axis=0) - self.dE = np.append(self.dE,errors ,axis=0) - #end if - #end def update_energies - - - def optimal_parameters(self): - """ - Returns predicted optimal parameters for the current iteration. - """ - return self.Popt.copy() - #end def optimal_parameters - - - def optimal_energies(self): - """ - Returns predicted optimal energies for the current iteration. - """ - return self.Eopt.copy() - #end def optimal_energies - - - def update_optimal_trajectory(self): - """ - Stores a history of predicted optimal parameters/energies across all - iterations. - """ - Popt = self.optimal_parameters() - Eopt = self.optimal_energies() - self.Popt_hist.append(Popt) - self.Eopt_hist.append(Eopt) - return Popt,Eopt - #end def update_optimal_trajectory - - - def optimal_trajectory(self): - """ - Returns the predicted optimal parameters/energies across all iterations. - """ - return self.Popt_hist,self.Eopt_hist - #end def optimal_trajectory - - - def state_filepath(self,label=None,path=None,prefix='gp_state',filepath=None): - """ - Returns the filepath used to store the state of the current iteration. - """ - if filepath is not None: - return filepath - #end if - if path is None: - path = self.save_path - #end if - filename = prefix+'_iteration_{0}'.format(self.iteration) - if label is not None: - filename += '_'+label - #end if - filename += '.p' - filepath = os.path.join(path,filename) - return filepath - #end def state_filepath - - - def save(self,*args,**kwargs): - """ - Saves the state of the current iteration to disk. - """ - filepath = self.state_filepath(*args,**kwargs) - path,file = os.path.split(filepath) - if not os.path.exists(path): - os.makedirs(path) - #end if - s = obj(self) - s.save(filepath) - #end def save - - - def load(self,*args,**kwargs): - """ - Loads the state of the current iteration from disk. - """ - filepath = self.state_filepath(*args,**kwargs) - s = obj() - s.load(filepath) - self.transfer_from(s) - #end def load - - - def attempt_load(self,*args,**kwargs): - """ - Attempts to load current iteration state from disk. - """ - loaded = False - filepath = self.state_filepath(*args,**kwargs) - if os.path.exists(filepath): - self.load(filepath=filepath) - loaded = True - #end if - return loaded - #end def attempt_load -#end class GPState - - - -class GaussianProcessOptimizer(DevBase): - """ - Offers the main user interface to Gaussian Process optimization. - - Apart from instantiation, the user should only need to call the "optimize" - member function. - - Examples - -------- - :: - - # minimize a 2D parabola over the domain -1 < x,y < 1 - def x2(x,s): - E = (x**2).sum(axis=1,keepdims=1) - dE = 0*E - return E,dE - #end def x2 - gpo = GaussianProcessOptimizer(5,[-1,-1],[1,1],x2) - P0,E0 = gpo.optimize() - print 'optimal parameters:',P0[-1] - print 'optimal energy :',E0[-1] - """ - - allowed_modes = 'stateless stateful'.split() - - def __init__(self, - niterations = None, - param_lower = None, - param_upper = None, - energy_function = None, - state_path = './opt_gp_states', - output_path = './opt_gp_output', - mode = 'stateful', - verbose = True, - exit_on_save = False, - ): - """ - Parameters - ---------- - niterations : Number of GP iterations to perform. - param_lower : Lower bounds of the parameter search domain (list-like). - param_upper : Upper bounds of the parameter search domain (list-like). - energy_function : Target function for optimization. Must accept parameters - and a GPState instance as arguments and return energies - and errorbars for the energies (function-like). - state_path : (Optional) directory where state snapshots will be saved. - output_path : (Optional) directory where parameter/energy data will be - saved for each iteration. - mode : (Optional) selects whether or not to save state during - the GP optimization. Can be "stateless" or "stateful", - default is "stateful". - verbose : (Optional) selects whether detailed information is - printed (bool). - exit_on_save : (Optional) testing parameter that selects whether to - exit each time state is saved to disk. This enables - the user to check that the optimizer can suspend and - resume properly. - """ - if niterations is None: - self.error('niterations is required') - #end if - if param_lower is None: - self.error('param_lower is required') - #end if - if param_upper is None: - self.error('param_upper is required') - #end if - if energy_function is None: - self.error('energy_function is required') - #end if - self.niterations = niterations - self.state_path = state_path - self.output_path = output_path - self.state = GPState(param_lower,param_upper,niterations,state_path) - self.energy_function = energy_function - self.mode = mode - self.verbose = verbose - self.exit_on_save = exit_on_save - if self.mode not in self.allowed_modes: - self.error('mode {0} is not allowed\nallowed modes are: {1}'.format(self.mode,self.allowed_modes)) - #end if - self.state_hist = obj() - #end def __init__ - - - def optimize(self): - """ - Runs the main optimization cycle. - """ - self.vlog('Beginning Gaussian Process optimization') - res = None - if self.mode=='stateless': - res = self.optimize_stateless() - elif self.mode=='stateful': - res = self.optimize_stateful() - else: - self.error('cannot optimize, mode "{0}" has not been implemented'.format(self.mode)) - #end if - self.vlog('Gaussian Process optimization finished') - return res - #end def optimize - - - def optimize_stateless(self): - """ - Optimizes energy_function without saving state. - """ - state = self.state - for i in range(self.niterations+1): - state.iteration+=1 - self.vlog('iteration {0}'.format(state.iteration),n=1) - self.vlog('sampling parameters',n=2) - params = state.sample_parameters() - if i>0: - self.vlog('updating predicted optimal params/energies',n=2) - state.update_optimal_trajectory() - #end if - if i0: - Popt,Eopt = state.update_optimal_trajectory() - self.save_optimal(Popt,Eopt) - #end if - self.save_parameters(params) - else: - params = state.parameters() - #end if - if i1: - r.append([x[1],x[2],0]) - #end if - if nparams>3: - i=3 - while i+21: - E = np.log(E)+1 - #end if - return E - #end def trunc_log_lennard_jones - - - sphere2 = GPTestFunction( - name = 'sphere2', - niterations = 6, - param_lower = [-1,-1], - param_upper = [ 1, 1], - function = sphere, - Pmin = [0,0], - deterministic = True, - sigma = 1e-6, - ) - - ackley2 = GPTestFunction( - name = 'ackley2', - niterations = 5, - param_lower = [-1,-1], - param_upper = [ 1, 1], - function = ackleyf, - Pmin = [0,0], - deterministic = True, - sigma = 1e-6, - ) - - ackley4 = GPTestFunction( - name = 'ackley4', - niterations = 10, - param_lower = [-1,-1,-1,-1], - param_upper = [ 1, 1, 1, 1], - function = ackleyf, - Pmin = [0,0,0,0], - deterministic = True, - sigma = 1e-6, - ) - - rosenbrock2 = GPTestFunction( - name = 'rosenbrock2', - niterations = 8, - param_lower = [-2,-2], - param_upper = [ 2, 2], - function = rosenbrock, - Pmin = [1,1], - deterministic = True, - sigma = 1e-6, - ) - - beale2 = GPTestFunction( - name = 'beale2', - niterations = 8, - param_lower = [-4.5,-4.5], - param_upper = [ 4.5, 4.5], - function = beale, - Pmin = [3,0.5], - deterministic = True, - sigma = 1e-6, - ) - - goldstein_price2 = GPTestFunction( - name = 'goldstein_price2', - niterations = 8, - param_lower = [-2,-2], - param_upper = [ 2, 2], - function = goldstein_price, - Pmin = [0,-1], - deterministic = True, - sigma = 1e-6, - ) - - himmelblau2 = GPTestFunction( - name = 'himmelblau2', - niterations = 10, - param_lower = [-5,-5], - param_upper = [ 5, 5], - function = himmelblau, - Pmin = [-3.779310,-3.283186], - deterministic = True, - sigma = 1e-6, - ) - - holdertable2 = GPTestFunction( - name = 'holdertable2', - niterations = 10, - param_lower = [-10,-10], - param_upper = [ 10, 10], - function = holder_table, - Pmin = [8.05502,-9.66459], - deterministic = True, - sigma = 1e-6, - ) - - lennardjones1 = GPTestFunction( - name = 'lennardjones1', - niterations = 10, - #param_lower = [ 0 ], - param_lower = [ 0.4 ], - param_upper = [ 2 ], - function = lennard_jones, - Pmin = [1.0], - deterministic = True, - sigma = 1e-6, - #plot = True, - ) - - lennardjones3 = GPTestFunction( - name = 'lennardjones3', - niterations = 5, - #param_lower = [ 0, 0, 0], - param_lower = [ 0.4, 0.4, 0.4], - param_upper = [ 2, 2, 2], - function = lennard_jones, - #function = trunc_log_lennard_jones, - Pmin = [1.0,0.5,np.sqrt(3.)/2], - deterministic = True, - sigma = 1e-6, - #plot = True, - ) - - lennardjones6 = GPTestFunction( - name = 'lennardjones6', - niterations = 10, - param_lower = [ 0, 0, 0, 0, 0, 0], - param_upper = [ 2, 2, 2, 2, 2, 2], - function = lennard_jones, - Pmin = [1.0,0.5,np.sqrt(3.)/2,0.5,1./(2*np.sqrt(3.)),np.sqrt(2./3)], - deterministic = True, - sigma = 1e-6, - ) - - - sphere2_save_state = GPTestFunction( - name = 'sphere2', - niterations = 6, - param_lower = [-1,-1], - param_upper = [ 1, 1], - function = sphere, - Pmin = [0,0], - deterministic = True, - sigma = 1e-6, - mode = 'stateful', - verbose = True, - exit_on_save = False, - ) - - #sphere2.test() - #ackley2.test() - #ackley4.test() - #rosenbrock2.test() - #beale2.test() - #goldstein_price2.test() - #himmelblau2.test() - #holdertable2.test() - lennardjones1.test() - #lennardjones3.test() - #lennardjones6.test() - - #sphere2_save_state.test() - -#end if diff --git a/nexus/nexus/generic.py b/nexus/nexus/generic.py index 84b4ff3fcf..0ef81554b7 100644 --- a/nexus/nexus/generic.py +++ b/nexus/nexus/generic.py @@ -30,15 +30,22 @@ #====================================================================# +import os import sys import traceback +from typing import TextIO from copy import deepcopy import pickle from pickle import UnpicklingError from random import randint +from pathlib import Path +import warnings +from typing import TypeAlias +import functools -from .utilities import sorted_py2 +from .utilities import sorted_py2, path_string +VersionStr: TypeAlias = str class generic_settings: devlog = sys.stdout @@ -51,6 +58,58 @@ class NexusError(Exception): #end class NexusError +class NexusDevWarning(Warning): + def __init__(self, msg: str, indent: str = " ", cls: str | None = None): + self.message = msg + self.indent = indent + self.cls = cls +#end class NexusDevWarning + + +class NexusUserWarning(NexusDevWarning): + None +#end class NexusUserWarning + + +# Hook for replacing `warnings.showwarning` +def __nexus_showwarning(message, category, filename, lineno, file=None, line=None): + if file is None: + file = generic_settings.devlog + + indent = "" + cls = "" + if isinstance(message, DeprecationWarning): + message = str(message) + # To pass indentation through `DeprecationWarning` we prepend it + # to the message along with a pipe character "|". + # Here we strip the whitespace indentation, then make sure the + # message starts with the pipe character before splitting it to + # retrieve the indentation. + # This reduces the chance of an accidental split. + if message.lstrip().startswith("|"): + indent, msg = message.split("|", maxsplit=1) + else: + msg = message + elif isinstance(message, NexusDevWarning | NexusUserWarning): + msg = message.message + indent = message.indent + cls = f"{message.cls}:" if message.cls is not None else "" + else: + msg = message + + if os.path.exists(filename): + filename = os.path.realpath(filename) + + msg = (indent*2)+msg.strip().replace("\n", "\n"+(indent*2)) + + file.write( + f"{indent}{filename}:{lineno}:{cls} {category.__name__}:\n" + f"{msg}\n" + ) + +warnings.showwarning = __nexus_showwarning + + exit_call = sys.exit @@ -62,67 +121,7 @@ def nocopy(value): sorted_generic = sorted_py2 -# There must be a better way to do this than store these, but this was faster for testing -nexus_modules = [ - "xmlreader", - "fileio", - "quantum_package_analyzer", - "pwscf", - "pwscf_analyzer", - "quantum_package_input", - "testing", - "rmg_input", - "machines", - "qmcpack_converters", - "simulation", - "pwscf_postprocessors", - "pyscf_sim", - "unit_converter", - "execute", - "qmcpack_result_analyzers", - "basisset", - "project_manager", - "gamess_input", - "quantum_package", - "pwscf_input", - "pyscf_input", - "physical_system", - "pseudopotential", - "nexus_version", - "periodic_table", - "rmg_analyzer", - "memory", - "vasp_input", - "qmcpack", - "numerics", - "qmcpack_analyzer", - "structure", - "gamess_analyzer", - "developer", - "template_simulation", - "bundle", - "qmcpack_property_analyzers", - "qmcpack_quantity_analyzers", - "rmg", - "grid_functions", - "hdfreader", - "utilities", - "qmcpack_analyzer_base", - "vasp", - "generic", - "nexus_base", - "debug", - "qmcpack_method_analyzers", - "observables", - "gamess", - "versions", - "vasp_analyzer", - "gaussian_process", - "pwscf_data_reader", - "qmcpack_input", - "pyscf_analyzer", -] - +nexus_modules = [mod.stem for mod in Path(__file__).parent.iterdir() if mod.suffix == ".py"] class NexusUnpickler(pickle.Unpickler): """This class is designed for backwards compatibility with pickles generated @@ -186,16 +185,151 @@ def message(msg,header=None,post_header=' message:',indent=' ',logfile=None): #end def message -def warn(msg,header=None,indent=' ',logfile=None): - if logfile is None: - logfile = generic_settings.devlog - #end if - post_header=' warning:' - message(msg,header,post_header,indent,logfile) +def warn( + msg : str, + indent : str = " ", + warn_type: str = "user", + cls : str | None = None, + ) -> None: + """Report a warning. + + Parameters + ---------- + msg : str + The message for the warning. + indent : str. default=" " + The indentation for the warning message. + warn_type : {"user", "dev", "deprecate", "class"} + See the notes for a description of when you should use each + warning type. + cls : str, optional + Meant to be passed through ``self.warn()`` in a class that + derives from ``object_interface``. + + Notes + ----- + If you are a developer who wants to use this function but are unsure + of what kind of warning type to use, here are some basic guidelines + for choosing: + + - If the function you're putting a warning in will be directly + called by a user, you should use ``"user"``, as this will show + them where in their own script they've called the function. + - If the function you're putting a warning in will be indirectly + called by a function that a user has called, **and** if the + problem is due to something the user has done you should use the + class's ``self.warn()`` functionality if it inherits from + ``DevBase``, otherwise use the warning type ``"class"`` and pass + in the name of the class and/or function you're calling from. + - If the function is called indirectly by a user and it is not + necessarily their fault that something has gone awry, you should + use ``"dev"``. This should likely only be used in places where + you are *mostly* sure there won't be any problems but the code + has not been thoroughly tested. + - If you are deprecating a function, use the ``@nxs_deprecate`` + decorator and supply the version and the replacement that a user + should use instead of the soon-to-be-removed function. + """ + match warn_type: + case "dev": + msg = NexusDevWarning(msg, indent, cls) + warnings.warn(msg, stacklevel=2) + case "user": + msg = NexusUserWarning(msg, indent, cls) + # len(traceback.format_stack()) brings you all the way back + # to the user file no matter where the warning was raised. + warnings.warn(msg, stacklevel=len(traceback.format_stack())) + case "deprecate": + msg = DeprecationWarning(f"{indent}|{msg}") + warnings.warn(msg, stacklevel=3) + case "class": + msg = NexusUserWarning(msg, indent, cls) + warnings.warn(msg, stacklevel=3) #end def warn -def error(msg,header=None,exit=True,trace=True,indent=' ',logfile=None): +def nxs_deprecate( + since: VersionStr, + replacement: str, + indent: str = " " + ): + """Decorator for signaling the deprecation of a Nexus function. + + This should itself be deprecated when the minimum Python version is + 3.13, when the official ``warnings.deprecated()`` decorator is added. + + Parameters + ---------- + since : Version + The version of Nexus when the function was deprecated. + replacement : str + The replacement function for the function being deprecated. + indent : str, default = " " + Indentation to go before the warning. + """ + def inner(f): + @functools.wraps(f) + def wrapper(*args, **kwargs): + warn_msg = f"{f.__qualname__} is deprecated as of Nexus version {since}, and will be removed in a future update." + if replacement is not None: + warn_msg += f"\nPlease use {replacement} instead." + + warn(msg=warn_msg, indent=indent, warn_type="deprecate") + return f(*args, **kwargs) + return wrapper + return inner +#end def nxs_deprecate + + +def error( + msg : str, + header : str | None = None, + exit : bool = True, + trace : int | None = -1, + indent : str = ' ', + logfile : TextIO | None = None, + ): + """Report an error. + + Parameters + ---------- + msg : str + The message to write + header : str, optional + Header to print before the message. Will have ``" error:"`` appended to + it. + exit : bool, default=True + Whether or not to force an exit through ``sys.exit()``. See Notes. + trace : int or None, default=-1 + How much of the traceback to print. + + ``None`` prints the full traceback, positive integers limit to a number + of frames relative to this function, and negative integers limit to a + number of frames up to this function. Setting this to ``0`` will disable + the traceback completely. + + The default value is ``-1``, which will print only the traceback up to + the location that this function was called, but will not show the + location of this function. + indent : str, default=" " + A string that will be used to indent the error message. + logfile : TextIO, default=generic_settings.devlog + The already-opened file to write to. Typically this is ``sys.stdout``. + + Raises + ------ + NexusError + If ``generic_settings.raise_error = True``. + + Notes + ----- + If you set ``exit=True``, then this will call ``sys.exit(1)``, which will + force an exit that can not be caught or handled. + + See Also + -------- + generic_settings + """ if generic_settings.raise_error: raise NexusError(msg) #end if @@ -206,8 +340,9 @@ def error(msg,header=None,exit=True,trace=True,indent=' ',logfile=None): message(msg,header,post_header,indent,logfile) if exit: log(' exiting.\n') - if trace: - traceback.print_stack() + if trace is True: # Preserve old behavior + trace = None + traceback.print_stack(limit=trace) #end if exit_call() #end if @@ -570,14 +705,21 @@ def log(self,*items,**kwargs): log(*items,**kwargs) #end def log - def warn(self,message,header=None): - if header is None: - header=self.__class__.__name__ - #end if - warn(message,header,logfile=self._logfile) + def warn(self, msg: str, indent: str = " "): + """Warning from inside a Nexus class. + + See ``generic.warn()`` for description. + """ + warn(msg, indent, warn_type="class", cls=type(self).__qualname__) #end def warn - def error(self,message,header=None,exit=True,trace=True): + def error(self,message,header=None,exit=True,trace=-2): + """Report an error inside a class. + + This is the same as ``generic.error()``, but with ``trace=-2`` as the + default. This has the benefit of only printing a traceback up to the + call location, and not inadvertently pointing someone to ``generic.py``. + """ if header is None: header = self.__class__.__name__ #end if @@ -598,7 +740,14 @@ def class_warn(cls,message,header=None,post_header=' Warning:'): #end def class_warn @classmethod - def class_error(cls,message,header=None,exit=True,trace=True,post_header=' Error:'): + def class_error(cls,message,header=None,exit=True,trace=-2,post_header=' Error:'): + """Report an error relating to a class. + + See Also + -------- + object_interface.error : Used inside subclasses of ``object_interface``. + generic.error : Called when you are not reporting an error specific to a class. + """ if header is None: header = cls.__name__ #end if @@ -1106,7 +1255,8 @@ def inverse(self): def path_exists(self,path): o = self - if isinstance(path,str): + if isinstance(path, str | bytes | Path): + path = path_string(path) path = path.split('/') #end if for p in path: @@ -1121,7 +1271,8 @@ def path_exists(self,path): def set_path(self,path,value=None): o = self cls = self.__class__ - if isinstance(path,str): + if isinstance(path, str | bytes | Path): + path = path_string(path) path = path.split('/') #end if for p in path[0:-1]: @@ -1135,7 +1286,8 @@ def set_path(self,path,value=None): def get_path(self,path,value=None): o = self - if isinstance(path,str): + if isinstance(path, str | bytes | Path): + path = path_string(path) path = path.split('/') #end if for p in path[0:-1]: diff --git a/nexus/nexus/hdfreader.py b/nexus/nexus/hdfreader.py index 1050593255..0779ac0fc4 100644 --- a/nexus/nexus/hdfreader.py +++ b/nexus/nexus/hdfreader.py @@ -22,6 +22,7 @@ import keyword from inspect import getmembers from .developer import DevBase, obj, unavailable, valid_variable_name +from .utilities import path_string try: import h5py @@ -263,7 +264,7 @@ def sum(self,*names): class HDFreader(DevBase): def __init__(self,fpath,verbose=False,view=False): - + fpath = path_string(fpath) HDFglobals.view = view if verbose: diff --git a/nexus/nexus/machines.py b/nexus/nexus/machines.py index e87c02f6a5..4014fd4918 100644 --- a/nexus/nexus/machines.py +++ b/nexus/nexus/machines.py @@ -44,13 +44,16 @@ import os -#from multiprocessing import cpu_count +from pathlib import Path +import platform from socket import gethostname -from subprocess import Popen +import subprocess +from subprocess import Popen, CalledProcessError import numpy as np -from .developer import DevBase, obj +from .developer import DevBase, obj, warn from .nexus_base import NexusCore, nexus_core from .execute import execute +from .utilities import path_string import importlib.util import importlib.machinery @@ -66,31 +69,50 @@ def our_load_source(modname, filename): loader.exec_module(module) return module -def cpu_count(): - """ Number of virtual or physical CPUs on this system, i.e. - user/real as output by time(1) when called with an optimally scaling - userspace-only program""" - # Python 2.6+ - try: - import multiprocessing - return multiprocessing.cpu_count() - except (ImportError, NotImplementedError): - pass - #end try +def get_cpu_cores() -> int: + """Get the number of physical CPU cores, defaulting to logical if not available. - # POSIX + This function makes calls to ``lscpu`` on Linux and ``sysctl`` on MacOS. + If these commands fail, it will default to :py:func:`os.cpu_count()`, which returns + the number of logical processors in the system. This may be up to twice as + much as the number of physical cores. + """ + n_cores = os.cpu_count() # Set ahead of time so it is never unbound try: - res = int(os.sysconf('SC_NPROCESSORS_ONLN')) + sysname = platform.system() + match sysname: + case "Linux": + query = subprocess.run( + ["lscpu", "-p=Core,Socket"], + capture_output=True, + check=True, + ) + output = query.stdout.decode().strip().splitlines() + # set will automatically remove duplicate entries. + # Anything that remains is the list of physical cores. + output = set([i for i in output if not i.startswith("#")]) + n_cores = len(output) + case "Darwin": + query = subprocess.run( + ["sysctl", "-n", "hw.physicalcpu"], + capture_output=True, + check=True, + ) + n_cores = int(query.stdout.decode().strip()) + case _: + warn( + f"Operating system '{sysname}' not recognized by Nexus.\n" + "Could not get number of physical CPU cores, defaulting to logical..." + ) - if res > 0: - return res - #end if - except (AttributeError, ValueError): - pass - #end try -#end def cpu_count + except CalledProcessError as err: + warn( + "Could not get number of physical CPU cores, defaulting to logical...\n" + f"Error is:\n{err}" + ) + return n_cores class Options(DevBase): @@ -239,6 +261,25 @@ def zero_time(cls): def __init__(self,**kwargs): # rewrap keyword arguments kw = obj(**kwargs) + # Ensure no pathlib.Path objects are stored + path_arguments = ( + "directory", + "subdir", + "outfile", + "errfile", + "subfile", + ) + for arg in path_arguments: + if arg in kw: + kw[arg] = path_string(kw[arg]) + + # Theoretically a bash alias can have invalid filename characters, + # so we treat app_name with some more special logic. + if "app_name" in kw: + if isinstance(kw.app_name, Path): + kw.app_name = path_string(kw.app_name) + elif not isinstance(kw.app_name, str): + self.error("app_name must be a str or Path object!") # save information used to initialize job object self.init_info = kw.copy() @@ -936,7 +977,7 @@ def __init__(self, Machine.__init__(self,name) self.app_launcher = app_launcher if cores is None: - self.cores = cpu_count() + self.cores = get_cpu_cores() else: self.cores = cores #end if @@ -1421,10 +1462,17 @@ def requeue_job(self,job): #end if self.process_job(job) self.jobs[jid] = job - job.status = job.states.running - self.running.add(jid) - process = obj(job=job) - self.processes[pid] = process + if not nexus_core.dynamic: + self.running.add(jid) + process = obj(job=job) + self.processes[pid] = process + else: + # If a workstation job is requeued + # then it is waking from interruption + # and should be resubmitted from the top + job.status = job.states.running + job.status = job.states.waiting + self.waiting.add(jid) else: self.error('requeue_job received non-Job instance '+job.__class__.__name__) #end if @@ -1915,31 +1963,37 @@ def seconds_to_walltime(seconds): #end def seconds_to_walltime def validate_queue_config(self, job): - """ - Validate job against queue configuration constraints - Returns True if valid, raises an error with detailed message if invalid - - Queue config format: - queue_configs = { - 'default': 'queue_name', - 'queue_name': { - 'min_nodes' : minimum number of nodes, - 'max_nodes' : maximum number of nodes, - 'max_walltime' : maximum walltime in hours, - 'cores_per_node': cores per node, - 'ram_per_node' : RAM per node in GB, - 'constraints' : { - 'knl': { - 'max_nodes': knl specific max nodes, - 'max_time': knl specific max time, - ... - }, - 'haswell': {...}, - 'gpu': {...}, - 'cpu': {...} - } - } - } + """Validate job against queue configuration constraints + + Returns + ------- + bool + ``True`` if valid, raises an error with detailed message if invalid + + Examples + -------- + Queue config format + + >>> queue_configs = { + ... 'default': 'queue_name', + ... 'queue_name': { + ... 'min_nodes' : minimum number of nodes, + ... 'max_nodes' : maximum number of nodes, + ... 'max_walltime' : maximum walltime in hours, + ... 'cores_per_node': cores per node, + ... 'ram_per_node' : RAM per node in GB, + ... 'constraints' : { + ... 'knl': { + ... 'max_nodes': knl specific max nodes, + ... 'max_time': knl specific max time, + ... ... + ... }, + ... 'haswell': {...}, + ... 'gpu': {...}, + ... 'cpu': {...} + ... } + ... } + ... } """ if self.queue_configs is None: return True diff --git a/nexus/nexus/nexus_base.py b/nexus/nexus/nexus_base.py index faaaebf350..f5e8d9771a 100644 --- a/nexus/nexus/nexus_base.py +++ b/nexus/nexus/nexus_base.py @@ -28,7 +28,7 @@ import os import gc as garbage_collector from os import PathLike -from pathlib import Path +from .utilities import path_string from .nexus_version import nexus_version from .memory import resident from .developer import DevBase, obj, log @@ -102,6 +102,8 @@ progress_tty = False, # used by: ProjectManager graph_sims = False, # used by: ProjectManager command_line = True, # used by: Settings + dynamic = False, # used by: DynamicWorkflowManager + # Simulation **nexus_core_noncore_defaults ) @@ -170,10 +172,16 @@ def mem_usage(self): def log(self,*texts,**kwargs): """Write output to log file. - Keyword arguments - n - spaces to indent - progress - if True and output is to a terminal, overwrite and - update the last line, rather than scrolling. + + Parameters + ---------- + *texts + Strings that will be joined by newlines + n : int, kwargs + Spaces to indent + progress : bool, kwargs + If ``True`` and output is to a terminal, overwrite and update the + last line, rather than scrolling. """ if nexus_core.verbose: if len(kwargs)>0: @@ -230,8 +238,7 @@ def enter(self, directory: PathLike, changedir: bool = True, msg: str = ''): Optional message to pass to the output log. """ NexusCore.working_directory = os.getcwd() - if isinstance(directory, Path): - directory = str(directory.resolve()) + directory = path_string(directory) self.log(' Entering ' + directory, msg) if changedir: @@ -245,3 +252,12 @@ def leave(self): os.chdir(NexusCore.working_directory) #end def leave #end class NexusCore + + +# support dynamic workflows +dynamic_storage = obj( + simulations = obj(), # all sims, in dyn proc or not + simulation_ids = set(), + dynamic_processes = obj(), + dynamic_process_ids = set(), + ) diff --git a/nexus/nexus/nexus_version.py b/nexus/nexus/nexus_version.py index 14f7751a39..6a9a0914fb 100644 --- a/nexus/nexus/nexus_version.py +++ b/nexus/nexus/nexus_version.py @@ -9,7 +9,7 @@ #====================================================================# -nexus_version = 2,2,9 +nexus_version = 2,3,9 """ Current Nexus version. """ diff --git a/nexus/nexus/numerics.py b/nexus/nexus/numerics.py index d66a147e62..0c18ca4098 100644 --- a/nexus/nexus/numerics.py +++ b/nexus/nexus/numerics.py @@ -803,25 +803,31 @@ def check_jackknife_inputs(args,kwargs,position): #""" def ndgrid(*args, **kwargs): - """ - n-dimensional gridding like Matlab's NDGRID - - The input *args are an arbitrary number of numerical sequences, - e.g. lists, arrays, or tuples. - The i-th dimension of the i-th output argument - has copies of the i-th input argument. - - Optional keyword argument: - same_dtype : If False (default), the result is an ndarray. - If True, the result is a lists of ndarrays, possibly with - different dtype. This can save space if some *args - have a smaller dtype than others. + """n-dimensional gridding like Matlab's NDGRID + + Parameters + ---------- + *args + An arbitrary number of numerical sequences, e.g. lists, arrays, or tuples. + + The i-th dimension of the i-th output argument has copies of the i-th + input argument. + same_dtype : bool, default False, kwargs + If False (default), the result is an ``ndarray``. + + If True, the result is a lists of ``ndarrays``, possibly with + different dtype. This can save space if some ``*args`` have a + smaller dtype than others. + + Examples + -------- + Typical usage - Typical usage: >>> x, y, z = [0, 1], [2, 3, 4], [5, 6, 7, 8] >>> X, Y, Z = ndgrid(x, y, z) # unpacking the returned ndarray into X, Y, Z Each of X, Y, Z has shape [len(v) for v in x, y, z]. + >>> X.shape == Y.shape == Z.shape == (2, 3, 4) True >>> X @@ -847,6 +853,7 @@ def ndgrid(*args, **kwargs): [5, 6, 7, 8]]]) With an unpacked argument list: + >>> V = [[0, 1], [2, 3, 4]] >>> ndgrid(*V) # an array of two arrays with shape (2, 3) array([[[0, 0, 0], @@ -856,11 +863,13 @@ def ndgrid(*args, **kwargs): For input vectors of different data types, same_dtype=False makes ndgrid() return a list of arrays with the respective dtype. + >>> ndgrid([0, 1], [1.0, 1.1, 1.2], same_dtype=False) [array([[0, 0, 0], [1, 1, 1]]), array([[ 1. , 1.1, 1.2], [ 1. , 1.1, 1.2]])] Default is to return a single array. + >>> ndgrid([0, 1], [1.0, 1.1, 1.2]) array([[[ 0. , 0. , 0. ], [ 1. , 1. , 1. ]], [[ 1. , 1.1, 1.2], [ 1. , 1.1, 1.2]]]) diff --git a/nexus/nexus/periodic_table.py b/nexus/nexus/periodic_table.py index ffa0b7320a..ba79ebc61b 100644 --- a/nexus/nexus/periodic_table.py +++ b/nexus/nexus/periodic_table.py @@ -2,27 +2,12 @@ ## (c) Copyright 2015- by Jaron T. Krogel ## ################################################################## - -#====================================================================# -# periodic_table.py # -# Collected periodic table data. # -# # -# Content summary: # -# PeriodicTable # -# Class representing the periodic table. # -# # -# periodic_table or pt # -# References to a single, complete PeriodicTable instance. # -# Used extensively by importing modules for data access. # -# # -# Element # -# Class representing a single element. # -# # -#====================================================================# +"""Classes and methods for getting data and properties of elements.""" from __future__ import annotations from dataclasses import dataclass from enum import Enum +from .developer import warn @dataclass(frozen=True) @@ -42,7 +27,50 @@ def __hash__(self): self.group, tuple(self.isotopes.keys()), tuple(self.isotopes.values()), - )) + )) + + def principle_isotope(self) -> tuple[int, float]: + """Get the mass number and relative atomic weight of the most common isotope. + + Isotopic abundances defined by NIST [1]_. + + Returns + ------- + mass_number : int + Mass number of the most common isotope. + relative_atomic_mass : float + The relative atomic mass of the isotope. + + References + ---------- + .. [1] https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses + """ + mass_number = list(self.isotopes.keys())[0] + return mass_number, self.isotopes[mass_number] + + def protons(self) -> int: + """Alias for ``self.atomic_number``.""" + return self.atomic_number + + def neutrons(self, mass_number: int | None = None) -> int: + """Get the number of neutrons for the isotope with the given mass number. + + If no mass number is provided, this defaults to the most common isotope. + + Warns + ----- + NexusWarning + If mass number is not in the known isotopes for the element. + """ + if mass_number is None: + mass_number = self.principle_isotope()[0] + elif mass_number not in self.isotopes.keys(): + warn( + f"Mass number {mass_number} is not in the known isotopes for {self.name}.\n" + "Will proceed with given mass number, but you may want to check your inputs!" + ) + + return mass_number - self.atomic_number #end class ElementData @@ -66,6 +94,11 @@ class Elements(ElementData, Enum): This can be accessed as ``Element.Name.isotopes[mass_number]``, which yields the relative atomic mass. + These dictionaries are sorted in order of decreasing isotopic + abundance, as defined by NIST [2]_. The code to generate the + isotope dictionaries can be found at + https://github.com/QMCPACK/qmcpack/pull/6006. + References ---------- .. [1] https://iupac.qmul.ac.uk/AtWt/ @@ -127,6 +160,18 @@ class Elements(ElementData, Enum): >>> Elements.Hydrogen + + All functions defined for ``ElementData`` are accessible for members + of this enum. + + >>> Elements.Carbon.protons() + 6 + >>> Elements.Carbon.neutrons() + 6 + >>> Elements.Carbon.neutrons(mass_number=13) + 7 + >>> Elements.Carbon.most_common_isotope() + (12, 12.0) """ def __new__( @@ -155,11 +200,9 @@ def __repr__(self): f"group={self.group}>" ) - def __str__(self) -> str: return self.symbol - @classmethod def _missing_(cls, value): """Workaround to not having access to ``_add_alias_`` or @@ -184,7 +227,6 @@ def _missing_(cls, value): raise ValueError(f"Can not determine element for input value: {value}!") - @staticmethod def is_element( value: str, @@ -292,108 +334,108 @@ def num_elements() -> int: return len(Elements) - 1 # Dummy atom # Name Symbol Number Mass Group Isotopes - Unknown = "Xx", 0, 0.0, 0, {0:0.0} - Hydrogen = "H", 1, 1.0080, 1, {1:1.00782503223, 2:2.01410177812, 3:3.0160492779} - Helium = "He", 2, 4.002602, 18, {3:3.0160293201, 4:4.00260325413} - Lithium = "Li", 3, 6.94, 1, {6:6.0151228874, 7:7.0160034366} - Beryllium = "Be", 4, 9.0121831, 2, {9:9.012183065} - Boron = "B", 5, 10.81, 13, {10:10.01293695, 11:11.00930536} - Carbon = "C", 6, 12.011, 14, {12:12.0000000, 13:13.00335483507, 14:14.0032419884} - Nitrogen = "N", 7, 14.007, 15, {14:14.00307400443, 15:15.00010889888} - Oxygen = "O", 8, 15.999, 16, {16:15.99491461957, 17:16.9991317565, 18:17.99915961286} - Fluorine = "F", 9, 18.998403162, 17, {19:18.99840316273} - Neon = "Ne", 10, 20.1797, 18, {20:19.9924401762, 21:20.993846685, 22:21.991385114} - Sodium = "Na", 11, 22.98976928, 1, {23:22.989769282} - Magnesium = "Mg", 12, 24.305, 2, {24:23.985041697, 25:24.985836976, 26:25.982592968} - Aluminum = "Al", 13, 26.9815384, 13, {27:26.98153853} - Silicon = "Si", 14, 28.085, 14, {28:27.97692653465, 29:28.9764946649, 30:29.973770136} - Phosphorus = "P", 15, 30.973761998, 15, {31:30.97376199842} - Sulfur = "S", 16, 32.06, 16, {32:31.9720711744, 33:32.9714589098, 34:33.967867004, 36:35.96708071} - Chlorine = "Cl", 17, 35.45, 17, {35:34.968852682, 37:36.965902602} - Argon = "Ar", 18, 39.95, 18, {36:35.967545105, 38:37.96273211, 40:39.9623831237} - Potassium = "K", 19, 39.0983, 1, {39:38.9637064864, 40:39.963998166, 41:40.9618252579} - Calcium = "Ca", 20, 40.078, 2, {40:39.962590863, 42:41.95861783, 43:42.95876644, 44:43.95548156, 46:45.953689, 48:47.95252276} - Scandium = "Sc", 21, 44.955907, 3, {45:44.95590828} - Titanium = "Ti", 22, 47.867, 4, {46:45.95262772, 47:46.95175879, 48:47.94794198, 49:48.94786568, 50:49.94478689} - Vanadium = "V", 23, 50.9415, 5, {50:49.94715601, 51:50.94395704} - Chromium = "Cr", 24, 51.9961, 6, {50:49.94604183, 52:51.94050623, 53:52.94064815, 54:53.93887916} - Manganese = "Mn", 25, 54.938043, 7, {55:54.93804391} - Iron = "Fe", 26, 55.845, 8, {54:53.93960899, 56:55.93493633, 57:56.93539284, 58:57.93327443} - Cobalt = "Co", 27, 58.933194, 9, {59:58.93319429} - Nickel = "Ni", 28, 58.6934, 10, {58:57.93534241, 60:59.93078588, 61:60.93105557, 62:61.92834537, 64:63.92796682} - Copper = "Cu", 29, 63.546, 11, {63:62.92959772, 65:64.9277897} - Zinc = "Zn", 30, 65.38, 12, {64:63.92914201, 66:65.92603381, 67:66.92712775, 68:67.92484455, 70:69.9253192} - Gallium = "Ga", 31, 69.723, 13, {69:68.9255735, 71:70.92470258} - Germanium = "Ge", 32, 72.630, 14, {70:69.92424875, 72:71.922075826, 73:72.923458956, 74:73.921177761, 76:75.921402726} - Arsenic = "As", 33, 74.921595, 15, {75:74.92159457} - Selenium = "Se", 34, 78.971, 16, {74:73.922475934, 76:75.919213704, 77:76.919914154, 78:77.91730928, 80:79.9165218, 82:81.9166995} - Bromine = "Br", 35, 79.904, 17, {79:78.9183376, 81:80.9162897} - Krypton = "Kr", 36, 83.798, 18, {78:77.92036494, 80:79.91637808, 82:81.91348273, 83:82.91412716, 84:83.9114977282, 86:85.9106106269} - Rubidium = "Rb", 37, 85.4678, 1, {85:84.9117897379, 87:86.909180531} - Strontium = "Sr", 38, 87.62, 2, {84:83.9134191, 86:85.9092606, 87:86.9088775, 88:87.9056125} - Yttrium = "Y", 39, 88.905838, 3, {89:88.9058403} - Zirconium = "Zr", 40, 91.222, 4, {90:89.9046977, 91:90.9056396, 92:91.9050347, 94:93.9063108, 96:95.9082714} - Niobium = "Nb", 41, 92.90637, 5, {93:92.906373} - Molybdenum = "Mo", 42, 95.95, 6, {92:91.90680796, 94:93.9050849, 95:94.90583877, 96:95.90467612, 97:96.90601812, 98:97.90540482, 100:99.9074718} - Technetium = "Tc", 43, 97.0, 7, {97:96.9063667, 98:97.9072124, 99:98.9062508} - Ruthenium = "Ru", 44, 101.07, 8, {96:95.90759025, 98:97.9052868, 99:98.9059341, 100:99.9042143, 101:100.9055769, 102:101.9043441, 104:103.9054275} + Unknown = "Xx", 0, 0.0, 0, { 0:0.0} + Hydrogen = "H", 1, 1.0080, 1, { 1: 1.00782503223, 2: 2.01410177812, 3: 3.0160492779} + Helium = "He", 2, 4.002602, 18, { 4: 4.00260325413, 3: 3.0160293201} + Lithium = "Li", 3, 6.94, 1, { 7: 7.0160034366, 6: 6.0151228874} + Beryllium = "Be", 4, 9.0121831, 2, { 9: 9.012183065} + Boron = "B", 5, 10.81, 13, { 11: 11.00930536, 10: 10.01293695} + Carbon = "C", 6, 12.011, 14, { 12: 12.0, 13: 13.00335483507, 14: 14.0032419884} + Nitrogen = "N", 7, 14.007, 15, { 14: 14.00307400443, 15: 15.00010889888} + Oxygen = "O", 8, 15.999, 16, { 16: 15.99491461957, 18: 17.99915961286, 17: 16.9991317565} + Fluorine = "F", 9, 18.998403162, 17, { 19: 18.99840316273} + Neon = "Ne", 10, 20.1797, 18, { 20: 19.9924401762, 22: 21.991385114, 21: 20.993846685} + Sodium = "Na", 11, 22.98976928, 1, { 23: 22.989769282} + Magnesium = "Mg", 12, 24.305, 2, { 24: 23.985041697, 26: 25.982592968, 25: 24.985836976} + Aluminum = "Al", 13, 26.9815384, 13, { 27: 26.98153853} + Silicon = "Si", 14, 28.085, 14, { 28: 27.97692653465, 29: 28.9764946649, 30: 29.973770136} + Phosphorus = "P", 15, 30.973761998, 15, { 31: 30.97376199842} + Sulfur = "S", 16, 32.06, 16, { 32: 31.9720711744, 34: 33.967867004, 33: 32.9714589098, 36: 35.96708071} + Chlorine = "Cl", 17, 35.45, 17, { 35: 34.968852682, 37: 36.965902602} + Argon = "Ar", 18, 39.95, 18, { 40: 39.9623831237, 36: 35.967545105, 38: 37.96273211} + Potassium = "K", 19, 39.0983, 1, { 39: 38.9637064864, 41: 40.9618252579, 40: 39.963998166} + Calcium = "Ca", 20, 40.078, 2, { 40: 39.962590863, 44: 43.95548156, 42: 41.95861783, 48: 47.95252276, 43: 42.95876644, 46: 45.953689} + Scandium = "Sc", 21, 44.955907, 3, { 45: 44.95590828} + Titanium = "Ti", 22, 47.867, 4, { 48: 47.94794198, 46: 45.95262772, 47: 46.95175879, 49: 48.94786568, 50: 49.94478689} + Vanadium = "V", 23, 50.9415, 5, { 51: 50.94395704, 50: 49.94715601} + Chromium = "Cr", 24, 51.9961, 6, { 52: 51.94050623, 53: 52.94064815, 50: 49.94604183, 54: 53.93887916} + Manganese = "Mn", 25, 54.938043, 7, { 55: 54.93804391} + Iron = "Fe", 26, 55.845, 8, { 56: 55.93493633, 54: 53.93960899, 57: 56.93539284, 58: 57.93327443} + Cobalt = "Co", 27, 58.933194, 9, { 59: 58.93319429} + Nickel = "Ni", 28, 58.6934, 10, { 58: 57.93534241, 60: 59.93078588, 62: 61.92834537, 61: 60.93105557, 64: 63.92796682} + Copper = "Cu", 29, 63.546, 11, { 63: 62.92959772, 65: 64.9277897} + Zinc = "Zn", 30, 65.38, 12, { 64: 63.92914201, 66: 65.92603381, 68: 67.92484455, 67: 66.92712775, 70: 69.9253192} + Gallium = "Ga", 31, 69.723, 13, { 69: 68.9255735, 71: 70.92470258} + Germanium = "Ge", 32, 72.630, 14, { 74: 73.921177761, 72: 71.922075826, 70: 69.92424875, 73: 72.923458956, 76: 75.921402726} + Arsenic = "As", 33, 74.921595, 15, { 75: 74.92159457} + Selenium = "Se", 34, 78.971, 16, { 80: 79.9165218, 78: 77.91730928, 76: 75.919213704, 82: 81.9166995, 77: 76.919914154, 74: 73.922475934} + Bromine = "Br", 35, 79.904, 17, { 79: 78.9183376, 81: 80.9162897} + Krypton = "Kr", 36, 83.798, 18, { 84: 83.9114977282, 86: 85.9106106269, 82: 81.91348273, 83: 82.91412716, 80: 79.91637808, 78: 77.92036494} + Rubidium = "Rb", 37, 85.4678, 1, { 85: 84.9117897379, 87: 86.909180531} + Strontium = "Sr", 38, 87.62, 2, { 88: 87.9056125, 86: 85.9092606, 87: 86.9088775, 84: 83.9134191} + Yttrium = "Y", 39, 88.905838, 3, { 89: 88.9058403} + Zirconium = "Zr", 40, 91.222, 4, { 90: 89.9046977, 94: 93.9063108, 92: 91.9050347, 91: 90.9056396, 96: 95.9082714} + Niobium = "Nb", 41, 92.90637, 5, { 93: 92.906373} + Molybdenum = "Mo", 42, 95.95, 6, { 98: 97.90540482, 96: 95.90467612, 95: 94.90583877, 92: 91.90680796, 100:99.9074718, 97: 96.90601812, 94: 93.9050849} + Technetium = "Tc", 43, 97.0, 7, { 97: 96.9063667, 98: 97.9072124, 99: 98.9062508} + Ruthenium = "Ru", 44, 101.07, 8, {102:101.9043441, 104:103.9054275, 101:100.9055769, 99: 98.9059341, 100:99.9042143, 96: 95.90759025, 98: 97.9052868} Rhodium = "Rh", 45, 102.90549, 9, {103:102.905498} - Palladium = "Pd", 46, 106.42, 10, {102:101.9056022, 104:103.9040305, 105:104.9050796, 106:105.9034804, 108:107.9038916, 110:109.9051722} - Silver = "Ag", 47, 107.8682, 11, {107:106.9050916, 109:108.9047553} - Cadmium = "Cd", 48, 112.414, 12, {106:105.9064599, 108:107.9041834, 110:109.90300661, 111:110.90418287, 112:111.90276287, 113:112.90440813, 114:113.90336509, 116:115.90476315} - Indium = "In", 49, 114.818, 13, {113:112.90406184, 115:114.903878776} - Tin = "Sn", 50, 118.710, 14, {112:111.90482387, 114:113.9027827, 115:114.903344699, 116:115.9017428, 117:116.90295398, 118:117.90160657, 119:118.90331117, 120:119.90220163, 122:121.9034438, 124:123.9052766} - Antimony = "Sb", 51, 121.760, 15, {121:120.903812, 123:122.9042132} - Tellurium = "Te", 52, 127.60, 16, {120:119.9040593, 122:121.9030435, 123:122.9042698, 124:123.9028171, 125:124.9044299, 126:125.9033109, 128:127.90446128, 130:129.906222748} + Palladium = "Pd", 46, 106.42, 10, {106:105.9034804, 108:107.9038916, 105:104.9050796, 110:109.9051722, 104:103.9040305, 102:101.9056022} + Silver = "Ag", 47, 107.8682, 11, {107:106.9050916, 109:108.9047553} + Cadmium = "Cd", 48, 112.414, 12, {114:113.90336509, 112:111.90276287, 111:110.90418287, 110:109.90300661, 113:112.90440813, 116:115.90476315, 106:105.9064599, 108:107.9041834} + Indium = "In", 49, 114.818, 13, {115:114.903878776, 113:112.90406184} + Tin = "Sn", 50, 118.710, 14, {120:119.90220163, 118:117.90160657, 116:115.9017428, 119:118.90331117, 117:116.90295398, 124:123.9052766, 122:121.9034438, 112:111.90482387, 114:113.9027827, 115:114.903344699} + Antimony = "Sb", 51, 121.760, 15, {121:120.903812, 123:122.9042132} + Tellurium = "Te", 52, 127.60, 16, {130:129.906222748, 128:127.90446128, 126:125.9033109, 125:124.9044299, 124:123.9028171, 122:121.9030435, 123:122.9042698, 120:119.9040593} Iodine = "I", 53, 126.90447, 17, {127:126.9044719} - Xenon = "Xe", 54, 131.293, 18, {124:123.905892, 126:125.9042983, 128:127.903531, 129:128.9047808611, 130:129.903509349, 131:130.90508406, 132:131.9041550856, 134:133.90539466, 136:135.907214484} + Xenon = "Xe", 54, 131.293, 18, {132:131.9041550856, 129:128.9047808611, 131:130.90508406, 134:133.90539466, 136:135.907214484, 130:129.903509349, 128:127.903531, 124:123.905892, 126:125.9042983} Cesium = "Cs", 55, 132.90545196, 1, {133:132.905451961} - Barium = "Ba", 56, 137.327, 2, {130:129.9063207, 132:131.9050611, 134:133.90450818, 135:134.90568838, 136:135.90457573, 137:136.90582714, 138:137.905247} - Lanthanum = "La", 57, 138.90547, 3, {138:137.9071149, 139:138.9063563} - Cerium = "Ce", 58, 140.116, 0, {136:135.90712921, 138:137.905991, 140:139.9054431, 142:141.9092504} + Barium = "Ba", 56, 137.327, 2, {138:137.905247, 137:136.90582714, 136:135.90457573, 135:134.90568838, 134:133.90450818, 130:129.9063207, 132:131.9050611} + Lanthanum = "La", 57, 138.90547, 3, {139:138.9063563, 138:137.9071149} + Cerium = "Ce", 58, 140.116, 0, {140:139.9054431, 142:141.9092504, 138:137.905991, 136:135.90712921} Praseodymium = "Pr", 59, 140.90766, 0, {141:140.9076576} - Neodymium = "Nd", 60, 144.242, 0, {142:141.907729, 143:142.90982, 144:143.910093, 145:144.9125793, 146:145.9131226, 148:147.9168993, 150:149.9209022} - Promethium = "Pm", 61, 145.0, 0, {145:144.9127559, 147:146.915145} - Samarium = "Sm", 62, 150.36, 0, {144:143.9120065, 147:146.9149044, 148:147.9148292, 149:148.9171921, 150:149.9172829, 152:151.9197397, 154:153.9222169} - Europium = "Eu", 63, 151.964, 0, {151:150.9198578, 153:152.921238} - Gadolinium = "Gd", 64, 157.249, 0, {152:151.9197995, 154:153.9208741, 155:154.9226305, 156:155.9221312, 157:156.9239686, 158:157.9241123, 160:159.9270624} + Neodymium = "Nd", 60, 144.242, 0, {142:141.907729, 144:143.910093, 146:145.9131226, 143:142.90982, 145:144.9125793, 148:147.9168993, 150:149.9209022} + Promethium = "Pm", 61, 145.0, 0, {145:144.9127559, 147:146.915145} + Samarium = "Sm", 62, 150.36, 0, {152:151.9197397, 154:153.9222169, 147:146.9149044, 149:148.9171921, 148:147.9148292, 150:149.9172829, 144:143.9120065} + Europium = "Eu", 63, 151.964, 0, {153:152.921238, 151:150.9198578} + Gadolinium = "Gd", 64, 157.249, 0, {158:157.9241123, 160:159.9270624, 156:155.9221312, 157:156.9239686, 155:154.9226305, 154:153.9208741, 152:151.9197995} Terbium = "Tb", 65, 158.925354, 0, {159:158.9253547} - Dysprosium = "Dy", 66, 162.500, 0, {156:155.9242847, 158:157.9244159, 160:159.9252046, 161:160.9269405, 162:161.9268056, 163:162.9287383, 164:163.9291819} + Dysprosium = "Dy", 66, 162.500, 0, {164:163.9291819, 162:161.9268056, 163:162.9287383, 161:160.9269405, 160:159.9252046, 158:157.9244159, 156:155.9242847} Holmium = "Ho", 67, 164.930329, 0, {165:164.9303288} - Erbium = "Er", 68, 167.259, 0, {162:161.9287884, 164:163.9292088, 166:165.9302995, 167:166.9320546, 168:167.9323767, 170:169.9354702} + Erbium = "Er", 68, 167.259, 0, {166:165.9302995, 168:167.9323767, 167:166.9320546, 170:169.9354702, 164:163.9292088, 162:161.9287884} Thulium = "Tm", 69, 168.934219, 0, {169:168.9342179} - Ytterbium = "Yb", 70, 173.045, 0, {168:167.9338896, 170:169.9347664, 171:170.9363302, 172:171.9363859, 173:172.9382151, 174:173.9388664, 176:175.9425764} - Lutetium = "Lu", 71, 174.96669, 0, {175:174.9407752, 176:175.9426897} - Hafnium = "Hf", 72, 178.486, 4, {174:173.9400461, 176:175.9414076, 177:176.9432277, 178:177.9437058, 179:178.9458232, 180:179.946557} - Tantalum = "Ta", 73, 180.94788, 5, {180:179.9474648, 181:180.9479958} - Tungsten = "W", 74, 183.84, 6, {180:179.9467108, 182:181.94820394, 183:182.95022275, 184:183.95093092, 186:185.9543628} - Rhenium = "Re", 75, 186.207, 7, {185:184.9529545, 187:186.9557501} - Osmium = "Os", 76, 190.23, 8, {184:183.9524885, 186:185.953835, 187:186.9557474, 188:187.9558352, 189:188.9581442, 190:189.9584437, 192:191.961477} - Iridium = "Ir", 77, 192.217, 9, {191:190.9605893, 193:192.9629216} - Platinum = "Pt", 78, 195.084, 10, {190:189.9599297, 192:191.9610387, 194:193.9626809, 195:194.9647917, 196:195.96495209, 198:197.9678949} + Ytterbium = "Yb", 70, 173.045, 0, {174:173.9388664, 172:171.9363859, 173:172.9382151, 171:170.9363302, 176:175.9425764, 170:169.9347664, 168:167.9338896} + Lutetium = "Lu", 71, 174.96669, 0, {175:174.9407752, 176:175.9426897} + Hafnium = "Hf", 72, 178.486, 4, {180:179.946557, 178:177.9437058, 177:176.9432277, 179:178.9458232, 176:175.9414076, 174:173.9400461} + Tantalum = "Ta", 73, 180.94788, 5, {181:180.9479958, 180:179.9474648} + Tungsten = "W", 74, 183.84, 6, {184:183.95093092, 186:185.9543628, 182:181.94820394, 183:182.95022275, 180:179.9467108} + Rhenium = "Re", 75, 186.207, 7, {187:186.9557501, 185:184.9529545} + Osmium = "Os", 76, 190.23, 8, {192:191.961477, 190:189.9584437, 189:188.9581442, 188:187.9558352, 187:186.9557474, 186:185.953835, 184:183.9524885} + Iridium = "Ir", 77, 192.217, 9, {193:192.9629216, 191:190.9605893} + Platinum = "Pt", 78, 195.084, 10, {195:194.9647917, 194:193.9626809, 196:195.96495209, 198:197.9678949, 192:191.9610387, 190:189.9599297} Gold = "Au", 79, 196.966570, 11, {197:196.96656879} - Mercury = "Hg", 80, 200.592, 12, {196:195.9658326, 198:197.9667686, 199:198.96828064, 200:199.96832659, 201:200.97030284, 202:201.9706434, 204:203.97349398} - Thallium = "Tl", 81, 204.38, 13, {203:202.9723446, 205:204.9744278} - Lead = "Pb", 82, 207.2, 14, {204:203.973044, 206:205.9744657, 207:206.9758973, 208:207.9766525} + Mercury = "Hg", 80, 200.592, 12, {202:201.9706434, 200:199.96832659, 199:198.96828064, 201:200.97030284, 198:197.9667686, 204:203.97349398, 196:195.9658326} + Thallium = "Tl", 81, 204.38, 13, {205:204.9744278, 203:202.9723446} + Lead = "Pb", 82, 207.2, 14, {208:207.9766525, 206:205.9744657, 207:206.9758973, 204:203.973044} Bismuth = "Bi", 83, 208.98040, 15, {209:208.9803991} - Polonium = "Po", 84, 209.0, 16, {209:208.9824308, 210:209.9828741} - Astatine = "At", 85, 210.0, 17, {210:209.9871479, 211:210.9874966} - Radon = "Rn", 86, 222.0, 18, {211:210.9906011, 220:220.0113941, 222:222.0175782} + Polonium = "Po", 84, 209.0, 16, {209:208.9824308, 210:209.9828741} + Astatine = "At", 85, 210.0, 17, {210:209.9871479, 211:210.9874966} + Radon = "Rn", 86, 222.0, 18, {211:210.9906011, 220:220.0113941, 222:222.0175782} Francium = "Fr", 87, 223.0, 1, {223:223.019736} - Radium = "Ra", 88, 226.0, 2, {223:223.0185023, 224:224.020212, 226:226.0254103, 228:228.0310707} + Radium = "Ra", 88, 226.0, 2, {223:223.0185023, 224:224.020212, 226:226.0254103, 228:228.0310707} Actinium = "Ac", 89, 227.0, 3, {227:227.0277523} - Thorium = "Th", 90, 232.0377, 0, {230:230.0331341, 232:232.0380558} + Thorium = "Th", 90, 232.0377, 0, {232:232.0380558, 230:230.0331341} Protactinium = "Pa", 91, 231.03588, 0, {231:231.0358842} - Uranium = "U", 92, 238.02891, 0, {233:233.0396355, 234:234.0409523, 235:235.0439301, 236:236.0455682, 238:238.0507884} - Neptunium = "Np", 93, 237.0, 0, {236:236.04657, 237:237.0481736} - Plutonium = "Pu", 94, 244.0, 0, {238:238.0495601, 239:239.0521636, 240:240.0538138, 241:241.0568517, 242:242.0587428, 244:244.0642053} - Americium = "Am", 95, 243.0, 0, {241:241.0568293, 243:243.0613813} - Curium = "Cm", 96, 247.0, 0, {243:243.0613893, 244:244.0627528, 245:245.0654915, 246:246.0672238, 247:247.0703541, 248:248.0723499} - Berkelium = "Bk", 97, 247.0, 0, {247:247.0703073, 249:249.0749877} - Californium = "Cf", 98, 251.0, 0, {249:249.0748539, 250:250.0764062, 251:251.0795886, 252:252.0816272} + Uranium = "U", 92, 238.02891, 0, {238:238.0507884, 235:235.0439301, 234:234.0409523, 233:233.0396355, 236:236.0455682} + Neptunium = "Np", 93, 237.0, 0, {236:236.04657, 237:237.0481736} + Plutonium = "Pu", 94, 244.0, 0, {238:238.0495601, 239:239.0521636, 240:240.0538138, 241:241.0568517, 242:242.0587428, 244:244.0642053} + Americium = "Am", 95, 243.0, 0, {241:241.0568293, 243:243.0613813} + Curium = "Cm", 96, 247.0, 0, {243:243.0613893, 244:244.0627528, 245:245.0654915, 246:246.0672238, 247:247.0703541, 248:248.0723499} + Berkelium = "Bk", 97, 247.0, 0, {247:247.0703073, 249:249.0749877} + Californium = "Cf", 98, 251.0, 0, {249:249.0748539, 250:250.0764062, 251:251.0795886, 252:252.0816272} Einsteinium = "Es", 99, 252.0, 0, {252:252.08298} Fermium = "Fm", 100, 257.0, 0, {257:257.0951061} - Mendelevium = "Md", 101, 258.0, 0, {258:258.0984315, 260:260.10365} + Mendelevium = "Md", 101, 258.0, 0, {258:258.0984315, 260:260.10365} Nobelium = "No", 102, 259.0, 0, {259:259.10103} Lawrencium = "Lr", 103, 262.0, 0, {262:262.10961} Rutherfordium = "Rf", 104, 267.0, 4, {267:267.12179} diff --git a/nexus/nexus/physical_system.py b/nexus/nexus/physical_system.py index 52df4de5e5..4d4af3ea59 100644 --- a/nexus/nexus/physical_system.py +++ b/nexus/nexus/physical_system.py @@ -33,6 +33,7 @@ #====================================================================# import os +from pathlib import Path from copy import deepcopy import numpy as np from .developer import DevBase, obj @@ -667,7 +668,7 @@ def generate_physical_system(**kwargs): if 'structure' in kwargs: s = kwargs['structure'] is_str = isinstance(s,str) - if is_str: + if is_str or isinstance(s, Path): if os.path.exists(s): if 'elem' in kwargs: s = read_structure(s,elem=kwargs['elem']) diff --git a/nexus/nexus/project_manager.py b/nexus/nexus/project_manager.py index df561fdab0..f86d9972a8 100644 --- a/nexus/nexus/project_manager.py +++ b/nexus/nexus/project_manager.py @@ -18,9 +18,10 @@ import time from . import memory -from .developer import obj -from .nexus_base import NexusCore, nexus_core +from .developer import obj, error +from .nexus_base import NexusCore, nexus_core, dynamic_storage from .simulation import Simulation +from .machines import Machine,Job def trivial(sim,*args,**kwargs): @@ -381,3 +382,132 @@ def write_cascade_dependents(self): #end class ProjectManager + + +class DynamicWorkflowManager(NexusCore): + '''Replacement for ProjectManager for dynamic workflows''' + + # all dynamic processes encountered + all_dp = set() # all dp found via add_new_dyn_procs + all_sims = set() # all sims associated w/ dp + + def __init__(self): + # dynamic processes by status + self.untouched_dp = obj() # newly minted, perform initial setup + self.blocked_dp = obj() # blocked by the user, do nothing + self.active_dp = obj() # actively progressing through run stages + self.finished_dp = obj() # system or batch process no longer running + self.succeeded_dp = obj() # may have failed if detection is faulty + self.failed_dp = obj() # known to have failed + self.machine = Machine.get(Job.machine) + self.add_new_dyn_procs() + #end def __init__ + + + def add_new_dyn_procs(self): + new_dps = dynamic_storage.dynamic_process_ids-self.all_dp + if len(new_dps)>0: + for dpid in new_dps: + dp = dynamic_storage.dynamic_processes[dpid] + self.all_dp.add(dpid) + self.untouched_dp[dpid] = dp + sim = dp.sim + self.all_sims.add(sim.simid) + if len(sim.dependencies)>0 or len(sim.dependents)>0: + self.error('encountered simulation with explicit dependencies, but these are not allowed in dynamic workflows.\nSimulation id: {}\nSimulation directory: {}'.format(sim.simid,sim.locdir)) + # screen for simulations not associated with dyn process + all_sims = dynamic_storage.simulation_ids + rogue_sims = all_sims-self.all_sims + if len(rogue_sims)>0: + msg = 'encountered simulations not associated with any dynamic process.\nSimulation ids: {}\nSimulation directories:' + paths = [all_sims[simid].locdir for simid in rogue_sims] + for p in sorted(paths): + msg += '\n'+p + msg += '\nThis is likely a developer error.\nPlease contact the developers.' + self.error(msg) + #end def add_new_dyn_procs + + + def poll(self,sleep=None): + if sleep is None: + sleep = nexus_core.sleep + + # find and add newly created dynamic process objects + self.add_new_dyn_procs() + + # update the machine queue for currently running jobs + self.machine.query_queue() + + # setup new sims + rem = [] + for dp in self.untouched_dp.values(): + sim = dp.sim + assert len(sim.dependencies)==0 + assert len(sim.dependents)==0 + if sim.block: + self.blocked_dp[dp.dpid] = dp + del self.untouched_dp[dp.dpid] + continue + if not sim.created_directories: + sim.create_directories() + if not sim.setup: + sim.write_inputs() + if not sim.sent_files: + sim.send_files() + self.active_dp[dp.dpid] = dp + rem.append(dp.dpid) + for dpid in rem: + del self.untouched_dp[dpid] + + # manage active sims + rem = [] + for dp in self.active_dp.values(): + #if not dp.requirements_met(): + # self.error('Requirements not met for simulation execution.\nSimulation type: {}\nSimulation id: {}\nSimulation directory: {}\nDynamic process id: {}\nUnmet requirements: {}'.format(sim.__class__.__name__,sim.simid,sim.locdir,dp.dpid,dp.unmet_reqs)) + sim = dp.sim + assert len(sim.dependencies)==0 + assert len(sim.dependents)==0 + if len(dp.unmet_reqs)>0: + continue + if not sim.finished: + sim.submit() + if sim.finished: + if not sim.got_output: + sim.get_output() + if not sim.analyzed: + sim.analyze() + self.finished_dp[dp.dpid] = dp + if sim.failed: + self.failed_dp[dp.dpid] = dp + else: + self.succeeded_dp[dp.dpid] = dp + rem.append(dp.dpid) + for dpid in rem: + del self.active_dp[dpid] + + # submit jobs on the machine and store machine pid in sim + self.machine.submit_jobs() + for dp in self.active_dp.values(): + dp.sim.update_process_id() + + # wait until next poll + time.sleep(sleep) + #end def poll + +#end class DynamicWorkflowManager + + + + +def workflow_manager(**kw): + if not hasattr(workflow_manager,'first'): + workflow_manager.first = True + else: + workflow_manager.first = False + if not nexus_core.dynamic: + error('workflow_manager is only compatible with dynamic workflows.\nIf you intend to use dynamic workflows, please set dynamic=True in settings.') + elif not workflow_manager.first: + error('function "workflow_manager" should only be called once') + wm = DynamicWorkflowManager(**kw) + return wm +#end def workflow_manager diff --git a/nexus/nexus/pseudopotential.py b/nexus/nexus/pseudopotential.py index d5f83a0267..853db30f31 100644 --- a/nexus/nexus/pseudopotential.py +++ b/nexus/nexus/pseudopotential.py @@ -37,6 +37,7 @@ #====================================================================# import os +from pathlib import Path import numpy as np from .execute import execute from .fileio import TextFile @@ -47,6 +48,7 @@ from .basisset import process_gaussian_text, GaussianBasisSet from .physical_system import PhysicalSystem from .testing import object_eq +from .utilities import path_string, is_valid_filename try: import matplotlib.pyplot as plt @@ -56,6 +58,9 @@ def pp_elem_label(filename,guard=False): + if guard and not is_valid_filename(filename): + error(f"Pseudopotential file name {filename} is invalid!") + el = '' for c in filename: if c=='.' or c=='_' or c=='-': @@ -119,7 +124,8 @@ def __init__(self,filepath=None): #end def __init__ def read(self,filepath): - lines = open(filepath,'r').read().splitlines() + with open(filepath, "r") as f: + lines = f.read().splitlines() new_block = True tokens = [] block = '' @@ -175,8 +181,8 @@ def __init__(self,*pseudopotentials): for pp in pseudopotentials: if isinstance(pp,PseudoFile): pps.append(pp) - elif isinstance(pp,str): - ppfiles.append(pp) + elif isinstance(pp, str | Path): + ppfiles.append(path_string(pp)) else: self.error('expected PseudoFile type or filepath, got '+str(type(pp)),exit=False) errors = True @@ -296,16 +302,18 @@ def __call__(self,label,**code_pps): #end if ppcoll = obj() for pp in pps: - if not isinstance(pp,str): + if not isinstance(pp, (str, Path)): self.error('incorrect use of ppset\nnon-filename provided with set labeled "{0}" for simulation code "{1}"\neach pseudopential file name must be a string\nreceived type: {2}\nwith value: {3}'.format(label,code,pp.__class__.__name__,pp)) - #end if - elem_label,symbol,is_elem = pp_elem_label(pp) + else: + pp = path_string(pp) + elem_label, symbol, is_elem = pp_elem_label(pp) + if not is_elem: self.error('invalid filename provided to ppset\ncannot determine element for pseudopotential file: {0}\npseudopotential file names must be prefixed by an atomic symbol or label\n(e.g. Si, Si1, etc)'.format(pp)) elif symbol in ppcoll: self.error('incorrect use of ppset\nmore than one pseudopotential file provided for element "{0}" for code "{1}" in set labeled "{2}"\nfirst file: {3}\nsecond file: {4}'.format(symbol,code,label,ppcoll[symbol],pp)) #end if - ppcoll[symbol] = pp + ppcoll[symbol] = path_string(pp) #end for pseudos[clow] = ppcoll #end for @@ -379,6 +387,7 @@ def transfer_core_from(self,other): def read(self,filepath,format=None): + filepath = path_string(filepath) if self.requires_format: if format is None: self.error('format keyword must be specified to read file {0}\nvalid options are: {1}'.format(filepath,self.formats)) @@ -390,7 +399,8 @@ def read(self,filepath,format=None): self.error('cannot read {0}, file does not exist'.format(filepath)) #end if self.element = pp_elem_label(os.path.split(filepath)[1])[0] - text = open(filepath,'r').read() + with open(filepath, "r") as f: + text = f.read() self.read_text(text,format,filepath=filepath) #end def read @@ -405,7 +415,8 @@ def write(self,filepath=None,format=None): #end if text = self.write_text(format) if filepath is not None: - open(filepath,'w').write(text) + with open(filepath, "w") as f: + f.write(text) #end if return text #end def write @@ -1489,7 +1500,8 @@ def write_qmcpack(self,filepath=None): text = header+grid+L2+semilocal+footer if filepath is not None: - open(filepath,'w').write(text) + with open (filepath, "w") as f: + f.write(text) #end if return text #end def write_qmcpack @@ -1712,7 +1724,7 @@ def read_text(self,text,format=None,filepath=None): if not Elements.is_element(element): if not Elements.is_element(self.element): - self.error('cannot identify element for pseudopotential file '+filepath) + self.error('cannot identify element for pseudopotential file '+path_string(filepath)) #end if else: self.element = element @@ -2016,8 +2028,10 @@ def scale_component(self,l,scale): # test needed def simplify(self): - ''' - This function simplifies the Guassian ECP. The simplificactions are as follows: + '''This function simplifies the Gaussian ECP. + + The simplificactions are as follows: + 1. Remove all terms with coefficients that are equal to zero -- unless only one term exists. 2. Within each component, look for terms that have matching exponents and r-powers, if any are present, then sum their coefficicents to make a single term. If the coefficients sum to @@ -2424,7 +2438,7 @@ def transform_to_truncated_L2(self,keep=None,lmax=None,outfile=None,inplace=True keep_chans = keep.split() # Are the labels recognized? if keep_chans[0] not in chan_labels or keep_chans[1] not in chan_labels: - slef.error('Requested channel to keep is not recognized') + self.error('Requested channel to keep is not recognized') #end if # Does the original potential contain the requested channels? if keep_chans[0] not in comps or keep_chans[1] not in comps: @@ -2612,6 +2626,7 @@ class CasinoPP(SemilocalPP): unitmap = dict(rydberg='Ry',hartree='Ha',ev='eV') def read(self,filepath,format=None): + filepath = path_string(filepath) if not os.path.exists(filepath): self.error('cannot read {0}, file does not exist'.format(filepath)) #end if @@ -2656,7 +2671,7 @@ def read(self,filepath,format=None): #end for lpots.append(convert(v,self.unitmap[units],'Ha')) #end while - + file.close() # fill in SemilocalPP class data obtained from read self.element = element self.Zval = int(Z) diff --git a/nexus/nexus/pwscf.py b/nexus/nexus/pwscf.py index ddef6c1dd6..4a4275822d 100644 --- a/nexus/nexus/pwscf.py +++ b/nexus/nexus/pwscf.py @@ -18,10 +18,12 @@ import os +import shutil import numpy as np +from .nexus_base import nexus_core from .developer import obj from .physical_system import PhysicalSystem -from .simulation import Simulation +from .simulation import Simulation, DynamicProcess from .pwscf_input import PwscfInput, generate_pwscf_input from .pwscf_analyzer import PwscfAnalyzer from .execute import execute @@ -90,6 +92,9 @@ class Pwscf(Simulation): vdw_table = None + # dynamic workflow support + allowed_requirements = ['none','structure','charge_density','orbitals'] + @staticmethod def settings(vdw_table=None): # van der Waals family of functional require the vdW table generated by @@ -356,11 +361,134 @@ def get_output_files(self): def app_command(self): return self.app_name+' -input '+self.infile #end def app_command + + + # dynamic workflow support + + def fill_produces(self): + calc = 'scf' + if 'calculation' in self.input.control: + calc = self.input.control.calculation.lower() + + # charge density + if calc=='scf': + self.produces.add('charge_density') + self.produces.add('energy') + + # orbitals + if calc=='nscf': + self.produces.add('orbitals') + elif calc=='scf': + k_points = self.input.k_points + nkpoints = 1 + if 'grid' in k_points and k_points.grid==(1,1,1): + nkpoints = 1 + elif 'kpoints' in self.input.k_points: + nkpoints = len(self.input.k_points.kpoints) + nosym = True + if 'nosym' in self.input.system: + nosym = self.input.system.nosym + if nkpoints==1 or not nosym: + self.produces.add('orbitals') + + # structure + if 'relax' in calc: + self.produces.add('structure') + self.produces.add('energy') + #end def fill_produces + + + def fill_products(self): + if not self.filled_products: + self.filled_products = True + else: + self.error('fill_products must be called only once.\nThis is likely a developer error.') + if len(self.produces)==0: + return + analyzer = self.load_analyzer_image() + input = analyzer.input + if 'energy' in self.produces: + self.products.energy = analyzer.E + if 'charge_density' in self.produces: + outdir = input.control.outdir + path = os.path.join(self.locdir,outdir) + self.products.charge_density = path + if 'orbitals' in self.produces: + outdir = input.control.outdir + path = os.path.join(self.locdir,outdir) + self.products.orbitals = path + if 'structure' in self.produces: + pa = analyzer + structs = pa.structures + struct = structs[len(structs)-1].copy() + pos = struct.positions + atoms = struct.atoms + if 'celldm(1)' in self.input.system: + scale = self.input.system['celldm(1)'] + else: + scale = 1.0 + pos = scale*np.array(pos) + structure = self.system.structure.copy() + structure.change_units('B') + structure.set_pos(pos) + structure.set_elem(atoms) + if 'axes' in struct: + structure._set_axes(struct.axes) + self.products.structure = structure + #end def fill_products + + + def receive_charge_density(self,charge_density_path): + if not os.path.isdir(charge_density_path): + self.error('charge density path is not a directory.\nPath provided: {}'.format(charge_density_path)) + c = self.input.control + res_path = os.path.realpath(charge_density_path) + loc_path = os.path.realpath(self.locdir) + if res_path==loc_path: + return # don't need to do anything if in same directory + outdir = os.path.join(self.locdir,c.outdir) + # try shutil copytree, should be ok if never copying over + #command = 'rsync -av {0}/* {1}/'.format(res_path,outdir) + if not os.path.exists(outdir): + os.makedirs(outdir) + sync_record = os.path.join(outdir,'nexus_sync_record') + if not os.path.exists(sync_record): + print(' Copying directory: {}\n this might take a while'.format(outdir)) + #execute(command) + shutil.copytree(res_path, outdir, dirs_exist_ok=True) + print(' directory copy complete') + # fix "permission denied" on some systems + execute('chmod -R a+rw '+outdir) + f = open(sync_record,'w') + f.write('\n') + f.close() + #end def recieve_charge_density + + + def receive_structure(self,struct): + struct.change_units('B') + self.system.structure = struct + self.system.remove_folded() + input = self.input + preserve_kp = 'k_points' in input and 'specifier' in input.k_points and (input.k_points.specifier=='automatic' or input.k_points.specifier=='gamma') + if preserve_kp: + kp = input.k_points.copy() + input.incorporate_system(self.system) + if preserve_kp: + input.k_points = kp + #end def receive_structure + #end class Pwscf def generate_pwscf(**kwargs): + + if nexus_core.dynamic: + dp,dyn_args = DynamicProcess.check_first_gen(kwargs) + if dp is not None: + return dp + sim_args,inp_args = Pwscf.separate_inputs(kwargs) if 'input' not in sim_args: @@ -369,5 +497,8 @@ def generate_pwscf(**kwargs): #end if pwscf = Pwscf(**sim_args) + if nexus_core.dynamic: + pwscf = DynamicProcess(sim=pwscf,**dyn_args) + return pwscf #end def generate_pwscf diff --git a/nexus/nexus/pwscf_analyzer.py b/nexus/nexus/pwscf_analyzer.py index 14cf8089a5..459d820316 100644 --- a/nexus/nexus/pwscf_analyzer.py +++ b/nexus/nexus/pwscf_analyzer.py @@ -28,6 +28,7 @@ from .pwscf_input import PwscfInput from .pwscf_data_reader import read_qexml from .fileio import TextFile +from .utilities import path_string from . import numpy_extensions as npe @@ -88,7 +89,7 @@ def __init__(self,arg0=None,infile_name=None,outfile_name=None,pw2c_outfile_name outfile_name= sim.outfile self.input_structure = sim.system.structure elif arg0 is not None: - path = arg0 + path = path_string(arg0) if not os.path.exists(path): self.error('path to QE data does not exist\npath provided: {}'.format(path)) #end if @@ -178,7 +179,8 @@ def analyze(self): #end try try: - lines = open(outfile,'r').read().splitlines() + with open(outfile, "r") as f: + lines = f.read().splitlines() except: nx+=1 if self.info.warn: @@ -622,7 +624,8 @@ def analyze(self): try: if pw2c_outfile_name is not None: - lines = open(os.path.join(path,pw2c_outfile_name),'r').readlines() + with open(os.path.join(path,pw2c_outfile_name), "r") as out: + lines = out.readlines() for l in lines: if l.find('Kinetic')!=-1: tokens = l.split() diff --git a/nexus/nexus/pwscf_data_reader.py b/nexus/nexus/pwscf_data_reader.py index 5153132633..0acd058aaa 100644 --- a/nexus/nexus/pwscf_data_reader.py +++ b/nexus/nexus/pwscf_data_reader.py @@ -124,7 +124,8 @@ def read_qexml(inp): if isinstance(inp,list): rawlines = inp elif isinstance(inp,str):# and os.path.exists(inp): - rawlines = open(inp,'r').read().splitlines() + with open(inp, "r") as f: + rawlines = f.read().splitlines() else: print('read_qexml error: input can only be filename or list of lines') print(' input received: ',inp) diff --git a/nexus/nexus/pwscf_input.py b/nexus/nexus/pwscf_input.py index 8b3ce94090..544d29f7dc 100644 --- a/nexus/nexus/pwscf_input.py +++ b/nexus/nexus/pwscf_input.py @@ -45,6 +45,7 @@ import os +import sys import inspect from copy import deepcopy import numpy as np @@ -904,7 +905,6 @@ class ee(Section): #end for -exit_ = exit def check_new_variables(exit=True): sections = section_classes msg = '' @@ -925,7 +925,7 @@ def check_new_variables(exit=True): log('section checks of new variables passed') #end if if exit: - exit_() + sys.exit() #end if #end def check_new_variables #check_new_variables() @@ -970,7 +970,7 @@ def check_section_classes(exit=True): log('pwscf input checks passed') #end if if exit: - exit_() + sys.exit() #end if #end def check_section_classes #check_section_classes() diff --git a/nexus/nexus/pwscf_postprocessors.py b/nexus/nexus/pwscf_postprocessors.py index 4926720eb1..c15a6c4fd4 100644 --- a/nexus/nexus/pwscf_postprocessors.py +++ b/nexus/nexus/pwscf_postprocessors.py @@ -760,7 +760,8 @@ def write_lowdin(self,filepath=None,sum=None,tot=None,pol=None,up=None,down=None #end if #end for if filepath is not None: - open(filepath,'w').write(text) + with open(filepath, "w") as f: + f.write(text) #end if return text #end def write_lowdin diff --git a/nexus/nexus/pyscf_sim.py b/nexus/nexus/pyscf_sim.py index 85ecb16b65..83e125edac 100644 --- a/nexus/nexus/pyscf_sim.py +++ b/nexus/nexus/pyscf_sim.py @@ -17,6 +17,7 @@ import os +import textwrap from .developer import obj from .simulation import Simulation from .pyscf_input import PyscfInput, generate_pyscf_input @@ -82,9 +83,39 @@ def incorporate_result(self,result_name,result,sim): def check_sim_status(self): - # success of a generic pyscf script is too hard to assess - # burden of when to initiate dependent simulations left to user - self.failed = False + self.failed = False + errors = self.errfile_text() + pyscf_errors = [ + "NotConvergedError", # pyscf/pyscf/geomopt/geometric_solver.py + "BasisNotFoundError", # pyscf/pyscf/lib/exceptions.py + "PointGroupSymmetryError", # pyscf/pyscf/lib/exceptions.py + "WfnSymmetryError", # pyscf/pyscf/lib/exceptions.py + "LinearDependencyError", # pyscf/pyscf/lib/exceptions.py + "ProcessRuntimeError", # pyscf/pyscf/lib/misc.py + "ThreadRuntimeError", # pyscf/pyscf/lib/misc.py + "XCSplitError", # pyscf/pyscf/mcpdft/_libxc.py + "BatchSizeError", # pyscf/pyscf/mp/dfmp2_native.py + "KPointSymmetryError", # pyscf/pyscf/pbc/lib/kpts_helper.py + "RotationAxisNotFound", # pyscf/pyscf/symm/geom.py + ] + err_start = "Traceback (most recent call last):" + if err_start in errors: + self.failed = True + else: + for pyscf_err in pyscf_errors: + if pyscf_err in errors: + self.failed = True + + if self.failed: + error_txt = textwrap.indent(errors, " ", lambda _: True) + self.log( + "\n" + "PySCF run failed!\n" + "Error File Contents:\n\n" + f"{error_txt}\n", + n=4 + ) + self.finished = self.job.finished #end def check_sim_status diff --git a/nexus/nexus/qmcpack.py b/nexus/nexus/qmcpack.py index 78057a8697..5e7348987c 100644 --- a/nexus/nexus/qmcpack.py +++ b/nexus/nexus/qmcpack.py @@ -601,6 +601,8 @@ class Qmcpack(Simulation): application_properties = set(['serial','omp','mpi']) application_results = set(['jastrow','cuspcorr','wavefunction']) + # dynamic workflow support + allowed_requirements = ['none','pwscf_orbitals','jastrow','wavefunction'] def has_afqmc_input(self): afqmc_input = False @@ -1580,6 +1582,176 @@ def read_bandinfo_dat(self): #end for return edata #end def read_bandinfo_dat + + + # dynamic worfklow support + + def fill_produces(self): + calctypes = self.input.get_output_info('calctypes') + if 'opt' in calctypes: + if self.input.has_jastrows(): + self.produces.add('jastrows') + self.produces.add('wavefunction') + #end def fill_produces + + + def fill_products(self): + if len(self.produces)==0: + return + if 'jastrow' in self.produces or 'wavefunction' in self.produces: + analyzer = self.load_analyzer_image() + if 'results' not in analyzer or 'optimization' not in analyzer.results: + self.error('analyzer did not compute results required to determine jastrow or wavefunction') + opt_file = str(analyzer.results.optimization.optimal_file) + opt_file = os.path.join(self.locdir,opt_file) + if 'jastrow' in self.produces: + self.products.jastrow = opt_file + if 'wavefunction' in self.produces: + self.products.wavefunction = opt_file + #end def fill_products + + + def receive_structure(self,struct): + struct.change_units('B') + self.system.structure = struct + self.system.remove_folded() + self.input.incorporate_system(self.system) + #end def receive_structure + + + def receive_pwscf_orbitals(self,orb_file): + if not orb_file.endswith('.h5'): + self.error('pwscf orbitals must be in hdf5 (.h5) file.\nFile provided: {}'.format(orb_file)) + input = self.input + system = self.system + h5file = orb_file + wavefunction = input.get('wavefunction') + if isinstance(wavefunction,collection): + wavefunction = wavefunction.get_single('psi0') + wf = wavefunction + if 'sposet_builder' in wf and wf.sposet_builder.type=='bspline': + orb_elem = wf.sposet_builder + elif 'sposet_builders' in wf and 'bspline' in wf.sposet_builders: + orb_elem = wf.sposet_builders.bspline + elif 'sposet_builders' in wf and 'einspline' in wf.sposet_builders: + orb_elem = wf.sposet_builders.einspline + elif 'determinantset' in wf and wf.determinantset.type in ('bspline','einspline'): + orb_elem = wf.determinantset + else: + self.error('Could not incorporate pw2qmcpack orbitals.\nbspline sposet_builder and determinantset are both missing.') + if 'href' in orb_elem and isinstance(orb_elem.href,str) and os.path.exists(orb_elem.href): + # user specified h5 file for orbitals, bypass orbital dependency + orb_elem.href = os.path.relpath(orb_elem.href,self.locdir) + else: + orb_elem.href = os.path.relpath(h5file,self.locdir) + if system.structure.folded_structure is not None: + orb_elem.tilematrix = np.array(system.structure.tmatrix) + defs = obj( + #twistnum = 0, + meshfactor = 1.0 + ) + for var,val in defs.items(): + if var not in orb_elem: + orb_elem[var] = val + has_twist = 'twist' in orb_elem + has_twistnum = 'twistnum' in orb_elem + if not has_twist and not has_twistnum: + orb_elem.twistnum = 0 + + structure = system.structure + nkpoints = len(structure.kpoints) + if nkpoints==0: + self.error('system must have kpoints to assign twistnums') + + twistnums = list(range(len(structure.kpoints))) + if self.should_twist_average: + self.twist_average(twistnums) + elif not has_twist and orb_elem.twistnum is None: + orb_elem.twistnum = twistnums[0] + + #end def receive_pwscf_orbitals + + + def receive_jastrow(self,jastrow_file): + opt_file = jastrow_file + opt = QmcpackInput(opt_file) + wavefunction = input.get('wavefunction') + optwf = opt.qmcsystem.wavefunction + # handle spinor case + spinor = input.get('spinor') + if spinor is not None and spinor: + # remove u-d term from optmized jastrow + # also set correct cusp condition + J2 = optwf.get('J2') + if J2 is not None: + corr = J2.get('correlation') + if 'ud' in corr: + del corr.ud + if 'uu' in corr: + corr.uu.cusp = -0.5 + J3 = optwf.get('J3') + if J3 is not None: + corr = J3.get('correlation') + if hasattr(corr, 'coefficients'): + # For single-species systems, the data structure changes. + # In this case, the only J3 term should be 'uu'. + # Otherwise, the user might be trying to do something strange. + assert 'uu' in corr.coefficients.id, 'Only uu J3 terms are allowed in SOC calculations.' + else: + j3_ids = [] + for j3_term in corr: + j3_id = j3_term.coefficients.id + j3_ids.append(j3_id) + for j3_id in j3_ids: + if 'ud' in j3_id: + delattr(corr, j3_id) + def process_jastrow(wf): + if 'jastrow' in wf: + js = [wf.jastrow] + elif 'jastrows' in wf: + js = list(wf.jastrows.values()) + else: + js = [] + jd = dict() + for j in js: + jtype = j.type.lower().replace('-','_').replace(' ','_') + key = jtype + # take care of multiple jastrows of the same type + if key in jd: # use name to distinguish + key += j.name + if key in jd: # if still duplicate then error out + msg = 'duplicate jastrow in '+self.__class__.__name__ + self.error(msg) + jd[key] = j + return jd + #end def process_jastrow + if wavefunction is None: + qs = input.get('qmcsystem') + qs.wavefunction = optwf.copy() + else: + jold = process_jastrow(wavefunction) + jopt = process_jastrow(optwf) + jnew = list(jopt.values()) + for jtype in jold.keys(): + if jtype not in jopt: + jnew.append(jold[jtype]) + if len(jnew)==1: + wavefunction.jastrow = jnew[0].copy() + else: + wavefunction.jastrows = collection(jnew) + #end def receive_jastrow + + + def receive_wavefunction(self,wf_file): + opt = QmcpackInput(wf_file) + qs = input.get('qmcsystem') + wfn = opt.qmcsystem.wavefunction.copy() + ovp = 'override_variational_parameters' # name is too long + if ovp in wfn: + wfn[ovp].href = os.path.relpath(wfn[ovp].href,self.locdir) + qs.wavefunction = wfn + #end def receive_wavefunction + #end class Qmcpack diff --git a/nexus/nexus/qmcpack_analyzer.py b/nexus/nexus/qmcpack_analyzer.py index 6d3b8ed456..8951055b69 100644 --- a/nexus/nexus/qmcpack_analyzer.py +++ b/nexus/nexus/qmcpack_analyzer.py @@ -25,6 +25,7 @@ import os import sys import traceback +from pathlib import Path import numpy as np #custom library imports from .developer import obj, unavailable @@ -117,7 +118,7 @@ def __init__(self,source=None,destination=None,savefile='', output=set(['averages','samples']), ndmc_blocks=1000,equilibration=None,group_num=None, traces=False,dm_settings=None): - self.source = source + self.source = source if not isinstance(source, Path) else str(source.resolve()) self.destination = destination self.savefile = str(savefile) self.output = set(output) @@ -241,7 +242,7 @@ def __init__(self,arg0=None,**kwargs): #end if elif isinstance(arg0,QmcpackAnalysisRequest): request = arg0 - elif isinstance(arg0,str): + elif isinstance(arg0, (str, Path)): kwargs['source']=arg0 request = QmcpackAnalysisRequest(**kwargs) else: diff --git a/nexus/nexus/qmcpack_converters.py b/nexus/nexus/qmcpack_converters.py index c757192f76..c1e4ce2a56 100644 --- a/nexus/nexus/qmcpack_converters.py +++ b/nexus/nexus/qmcpack_converters.py @@ -46,7 +46,9 @@ import os import numpy as np from .developer import obj, error +from .nexus_base import nexus_core from .simulation import Simulation, SimulationInput, SimulationAnalyzer +from .simulation import DynamicProcess from .pwscf import Pwscf from .gamess import Gamess from .pyscf_sim import Pyscf @@ -292,6 +294,9 @@ class Pw2qmcpack(Simulation): application_properties = set(['serial']) application_results = set(['orbitals','gc_occupation']) + # dynamic workflow support + allowed_requirements = ['orbitals'] + def check_result(self,result_name,sim): calculating_result = False if result_name=='orbitals': @@ -386,9 +391,8 @@ def incorporate_result(self,result_name,result,sim): def check_sim_status(self): outfile = os.path.join(self.locdir,self.outfile) - fobj = open(outfile,'r') - output = fobj.read() - fobj.close() + with open(outfile, "r") as fobj: + output = fobj.read() inputpp = self.input.inputpp prefix = 'pwscf' outdir = './' @@ -437,12 +441,64 @@ def get_output_files(self): def app_command(self): return self.app_name+'<'+self.infile #end def app_command + + + # dynamic workflow support + + def fill_produces(self): + self.produces.add('orbitals') + #end def fill_produces + + + def fill_products(self): + inputpp = self.input.inputpp + prefix = 'pwscf' + outdir = './' + if 'prefix' in inputpp: + prefix = inputpp.prefix + if 'outdir' in inputpp: + outdir = inputpp.outdir + if outdir.startswith('./'): + outdir = outdir[2:] + orb_file = os.path.join(self.locdir,outdir,prefix+'.pwscf.h5') + self.products.orbitals = orb_file + #end def fill_products + + + def receive_orbitals(self,orb_path): + # This just checks if output paths match. + # Otherwise running pw2qmcpack will fail. + orbdir = os.path.realpath(orb_path) + if not os.path.isdir(orb_path): + self.error('orbitals path is not a directory.\nPath provided: {}'.format(orb_path)) + savedir = None + for d in os.listdir(orbdir): + if d.endswith('.save'): + savedir = d + break + if savedir is None or not os.path.exists(os.path.join(orbdir,savedir)): + self.error('.save directory does not exist at provided orbitals path.\nPath provided: {}'.format(orb_path)) + prefix = savedir.rsplit('.',1) + p2in = self.input.inputpp + if prefix!=p2in.prefix: + self.error('pw2qmcpack must have same prefix as pwscf run\npwscf prefix: {}\npw2qmcpack prefix: {}'.format(prefix,p2in.prefix)) + p2dir = os.path.realpath(os.path.join(self.locdir,p2in.outdir)) + if p2dir!=orbdir: + self.error('pwscf orbital location does not match pw2qmcpack.\npwscf location: {}\npw2qmcpack location: {}'.format(orbdir,p2dir)) + #end def receive_orbitals + #end class Pw2qmcpack def generate_pw2qmcpack(**kwargs): + + if nexus_core.dynamic: + dp,dyn_args = DynamicProcess.check_first_gen(kwargs) + if dp is not None: + return dp + sim_args,inp_args = Simulation.separate_inputs(kwargs) if 'input' not in sim_args: @@ -450,6 +506,9 @@ def generate_pw2qmcpack(**kwargs): #end if pw2qmcpack = Pw2qmcpack(**sim_args) + if nexus_core.dynamic: + pw2qmcpack = DynamicProcess(sim=pw2qmcpack,**dyn_args) + return pw2qmcpack #end def generate_pw2qmcpack @@ -856,7 +915,8 @@ def incorporate_result(self,result_name,result,sim): def check_sim_status(self): - output = open(os.path.join(self.locdir,self.outfile),'r').read() + with open(os.path.join(self.locdir,self.outfile), "r") as out: + output = out.read() #errors = open(os.path.join(self.locdir,self.errfile),'r').read() # Recent versions of convert4qmc no longer produce the orbs.h5 file. @@ -1348,7 +1408,8 @@ def incorporate_result(self,result_name,result,sim): def check_sim_status(self): - output = open(os.path.join(self.locdir,self.outfile),'r').read() + with open(os.path.join(self.locdir,self.outfile), "r") as out: + output = out.read() success = '# Finished.' in output success &= os.path.exists(os.path.join(self.locdir,self.input.output)) diff --git a/nexus/nexus/qmcpack_input.py b/nexus/nexus/qmcpack_input.py index d3a3e33a2e..258f92b2af 100644 --- a/nexus/nexus/qmcpack_input.py +++ b/nexus/nexus/qmcpack_input.py @@ -134,6 +134,7 @@ import os +from pathlib import Path import inspect import keyword import numpy as np @@ -145,6 +146,7 @@ from .physical_system import PhysicalSystem from .simulation import SimulationInput, SimulationInputTemplate from .pwscf_input import array_to_string as pwscf_array_string +from .utilities import path_string from . import numpy_extensions as npe yesno_dict = {True:'yes' ,False:'no'} @@ -3166,8 +3168,8 @@ def __init__(self,arg0=None,arg1=None): element = None if arg0 is None and arg1 is None: None - elif isinstance(arg0,str) and arg1 is None: - filepath = arg0 + elif isinstance(arg0,(str, Path)) and arg1 is None: + filepath = path_string(arg0) elif isinstance(arg0,QIxml) and arg1 is None: element = arg0 elif isinstance(arg0,meta) and isinstance(arg1,QIxml): @@ -4540,482 +4542,506 @@ def modify(self, qmc = None, **gen_calcs ): - """ - Modify the parameters and xml elements of a QMCPACK input file. + """Modify the parameters and xml elements of a QMCPACK input file. Parameters ---------- - driver : {'batched', 'legacy', None}, default = None - Sets `driver_version` in QMCPACK input. If None, 'batched' is assumed. - remove_system : bool, default = False - Removes `` and `'. - change_system : PhysicalSystem (such as from `generate_physical_system` - Updates physical system information in `` and `' - to match the contents of the PhysicalSystem object. - remove_jastrows: bool, default = False - Removes all `` elements. - remove_J1: bool, default = False - Remove only the one-body jastrow, `` - remove_J2: bool, default = False - Remove only the two-body jastrow, `` - remove_J3: bool, default = False - Remove only the three-body jastrow, `` - remove_determinants: bool, default = False - Removes `` - remove_multidet: bool, default = False - Removes `` - remove_calculations: bool, default = False - Removes all `` and ` elements. - optimize: {bool, None}, default = None - Sets `optimize` parameter in all wavefunction components. - If `True` or `False` `optimize` is set accordingly. - If `None` no changes are made. - jastrow_opt: {bool, None}, default = None - Sets `optimize` parameters in all `` elements. - Logic is identical to `optimize`. - orbitals_h5: {str, None} + driver : {'batched', 'legacy'} or None, default=None + Sets ``driver_version`` in QMCPACK input. If ``None``, ``'batched'`` + is assumed. + remove_system : bool, default=False + Removes ```` and ````. + change_system : PhysicalSystem (such as from `generate_physical_system`) + Updates physical system information in ```` and + ```` to match the contents of the ``PhysicalSystem`` + object. + remove_jastrows : bool, default=False + Removes all ```` elements. + remove_J1 : bool, default=False + Remove only the one-body jastrow, ```` + remove_J2 : bool, default=False + Remove only the two-body jastrow, ```` + remove_J3 : bool, default=False + Remove only the three-body jastrow, ```` + remove_determinants : bool, default=False + Removes ```` + remove_multidet : bool, default=False + Removes ```` + remove_calculations : bool, default=False + Removes all ```` and ```` elements. + optimize : bool or None, default=None + Sets ``optimize`` parameter in all wavefunction components. + If ``True`` or ``False`` ``optimize`` is set accordingly. + If ``None`` no changes are made. + jastrow_opt : bool or None, default=None + Sets ``optimize`` parameters in all ```` elements. + Logic is identical to ``optimize``. + orbitals_h5 : str or None Sets path to an HDF5 file containing single particle orbitals. - If type `str`, `href` is set in `' or - `' if present and in `' + If type ``str``, ``href`` is set in ```` or + ```` if present and in ```` otherwise. - If `None`, no action is taken. - multidet_h5: {bool, None}, default = None + If ``None``, no action is taken. + multidet_h5 : bool or None, default=None Set path to an HDF5 file containing multideterminat coefficents. - If type `str`, `href` is set in ``. - If `None`, no action is taken. - multidet_cutoff: {float, None}, default = None - Sets the multideterminant coefficient cutoff, which itself - determints to include based on their magnitude relative to + If type ``str``, ``href`` is set in ````. + If ``None``, no action is taken. + multidet_cutoff : float or None, default=None + Sets the multideterminant coefficient cutoff, which itself + determints to include based on their magnitude relative to the cutoff. - If type `float`, `cutoff` in `` is set. - If `None`, no action is taken. - pseudo_files: **kwargs, default = **{} + If type ``float``, ``cutoff`` in ```` is set. + If ``None``, no action is taken. + pseudo_files : dict of str:str, default={} Sets paths to pseudopotential files. - Any atomic species as keywords and pseudopotential filepaths as - values. - For example: + Any atomic species as keywords and pseudopotential filepaths + as values. + For example: + + .. code-block:: python + qi.modify( pseudo_files = dict( Mo = 'Mo.ccECP.xml', S = 'S.ccECP.xml')) + Atomic species matching is case insensitive. - calculations: `None` or list of `qmc` or `loop` objects - Overwrite all `' or `' elements with those provided. - If `None`, no action is taken. + calculations : None or list of qmc or loop objects + Overwrite all ```` or ```` elements with those provided. + If ``None``, no action is taken. + + Notes + ----- + The remaining input parameters are broken into sections based on + what part of the input file they modify. Jastrow Generation Parameters - ----------------------------- - Generate Jastrow factors based on the parameters given. Existing - Jastrows are overwritten. - - The parameter signature is identical to `generate_jastrows_alt` - called both here and by `generate_qmcpack_input` or - `generate_qmcpack`. - - J1: bool, default False - Creates a one-body B-spline Jastrow if `True`. - If no other `J1_` parameters are given, sensible defaults are set: - cutoff set to the Wigner-Seitz radius for periodic systems or to + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + + Generate Jastrow factors based on the parameters given. Existing + Jastrows are overwritten. The parameter signature is identical + to ``generate_jastrows_alt`` called both here and by + ``generate_qmcpack_input`` or ``generate_qmcpack``. + + J1 : bool, default=False + Creates a one-body B-spline Jastrow if ``True``. + If no other ``J1_`` parameters are given, sensible defaults are set: + cutoff set to the Wigner-Seitz radius for periodic systems or to 5 Bohr for open boundary conditions. By default, one knot is placed every 0.5 Bohr up to the cutoff. - J2: bool, default False. - Creates both one-body and two-body B-spline Jastrows if `True`. - If no other `J2_` parameters are given, sensible defaults are set: - cutoff set to the Wigner-Seitz radius for periodic systems or to + J2 : bool, default=False. + Creates both one-body and two-body B-spline Jastrows if ``True``. + If no other ``J2_`` parameters are given, sensible defaults are set: + cutoff set to the Wigner-Seitz radius for periodic systems or to 10 Bohr for open boundary conditions. By default, one knot is placed every 0.5 Bohr up to the cutoff. - J3: bool, default False. - Creates one-, two-, and three-body B-spline Jastrows if `True`. - If no other `J3_` parameters are given, sensible defaults are set: - cutoff set to 5 Bohr, `isize=3`, esize=3`. - J1_rcut: {float, None}, default = None - Sets the cutoff (`rcut`) in the one-body Jastrow. - If `None`, the Wigner-Seitz radius is used for periodic systems, - or the value of `J1_rcut_open` for open boundary conditions. - J1_rcut_open: float, default = 5.0 - Sets the cutoff (`rcut`) in the one-body Jastrow for open systems.. - J1_size: {int, None}, default = None + J3 : bool, default=False. + Creates one-, two-, and three-body B-spline Jastrows if ``True``. + If no other ``J3_`` parameters are given, sensible defaults are set: + cutoff set to 5 Bohr, ``isize=3``, ``esize=3``. + J1_rcut : float or None, default=None + Sets the cutoff (``rcut``) in the one-body Jastrow. + If ``None``, the Wigner-Seitz radius is used for periodic systems, + or the value of ``J1_rcut_open`` for open boundary conditions. + J1_rcut_open : float, default=5.0 + Sets the cutoff (``rcut``) in the one-body Jastrow for open systems. + J1_size : int or None, default=None Sets the number of knots in the one-body B-spline Jastrow. - If `int`, knots are placed up to the cutoff. - If `None`, `J1_dr` is used instead. - J1_dr: float, default = 0.5 - Sets B-spline knots every `J1_dr` up to the cutoff. - J1_opt: {True, False, None}, default = None - If `bool`, sets `optimize` flag in the one-body Jastrow. - If `None`, no action is taken. - J2_rcut: {float, None}, default = None - Sets the cutoff (`rcut`) in the two-body Jastrow. - If `None`, the Wigner-Seitz radius is used for periodic systems, - or the value of `J2_rcut_open` for open boundary conditions. - J2_rcut_open: float, default = 10.0 - Sets the cutoff (`rcut`) in the two-body Jastrow for open systems. - J2_size: {int, None}, default = None + If ``int``, knots are placed up to the cutoff. + If ``None``, ``J1_dr`` is used instead. + J1_dr : float, default=0.5 + Sets B-spline knots every ``J1_dr`` up to the cutoff. + J1_opt : bool or None, default=None + If ``bool``, sets ``optimize`` flag in the one-body Jastrow. + If ``None``, no action is taken. + J2_rcut : float or None, default=None + Sets the cutoff (``rcut``) in the two-body Jastrow. + If ``None``, the Wigner-Seitz radius is used for periodic systems, + or the value of ``J2_rcut_open`` for open boundary conditions. + J2_rcut_open : float, default=10.0 + Sets the cutoff (``rcut``) in the two-body Jastrow for open systems. + J2_size : int or None, default=None Sets the number of knots in the one-body B-spline Jastrow. - If `int`, knots are placed up to the cutoff. - If `None`, `J2_dr` is used instead. - J2_dr: float, default = 0.5 - Sets B-spline knots every `J2_dr` up to the cutoff. - J2_opt: {True, False, None}, default = None - If `bool`, sets `optimize` flag in the two-body Jastrow. - If `None`, no action is taken. - J2_init: {'zero', 'rpa'}, default = 'zero' - If `zero`, set all B-spline coefficients to 0.0. - If `rpa`, set B-spline coefficents based on the RPA Jastrow for - a homogeneous electron gas with the same electron density as the + If ``int``, knots are placed up to the cutoff. + If ``None``, ``J2_dr`` is used instead. + J2_dr : float, default=0.5 + Sets B-spline knots every ``J2_dr`` up to the cutoff. + J2_opt : bool or None, default=None + If ``bool``, sets ``optimize`` flag in the two-body Jastrow. + If ``None``, no action is taken. + J2_init : {'zero', 'rpa'}, default='zero' + If ``zero``, set all B-spline coefficients to 0.0. + If ``rpa``, set B-spline coefficents based on the RPA Jastrow for + a homogeneous electron gas with the same electron density as the current atomic system. - For an open system only 'zero' is allowed. - J1k: bool, default False - Creates a one-body k-space Jastrow with defaults below if `True`. - J1k_kcut: float, default 5.0 + For an open system only ``'zero'`` is allowed. + J1k : bool, default=False + Creates a one-body k-space Jastrow with defaults below if ``True``. + J1k_kcut : float, default=5.0 Sets the k-space cutoff which determines how many plane-waves and coefficients are used. - J1k_symm: {'crystal', 'isotropic', 'none'} + J1k_symm : {'crystal', 'isotropic', 'none'} Whether to use symmetries to constrain the plane-wave coefficients. - If 'crystal', enforce translation symmetries. - If 'isotropic', impose symmetry based on identical |k|. - If 'none', the coefficients are fully unconstrained. - J1k_opt: {True, False, None}, default = None - If `bool`, sets `optimize` flag in the one-body k-space Jastrow. - If `None`, no action is taken. - J2k: bool, default False - Creates a two-body k-space Jastrow with defaults below if `True`. - J2k_kcut: float, default 5.0 + If ``'crystal'``, enforce translation symmetries. + If ``'isotropic'``, impose symmetry based on identical :math:`|k|`. + If ``'none'``, the coefficients are fully unconstrained. + J1k_opt : bool or None, default=None + If ``bool``, sets ``optimize`` flag in the one-body k-space Jastrow. + If ``None``, no action is taken. + J2k : bool, default=False + Creates a two-body k-space Jastrow with defaults below if ``True``. + J2k_kcut : float, default=5.0 Sets the k-space cutoff which determines how many plane-waves and coefficients are used. - J2k_symm: {'crystal', 'isotropic', 'none'} + J2k_symm : {'crystal', 'isotropic', 'none'} Whether to use symmetries to constrain the plane-wave coefficients. - If 'crystal', enforce translation symmetries. - If 'isotropic', impose symmetry based on identical |k-k'|. - If 'none', the coefficients are fully unconstrained. - J2k_opt: {True, False, None}, default = None - If `bool`, sets `optimize` flag in the two-body k-space Jastrow. - If `None`, no action is taken. + If ``'crystal'``, enforce translation symmetries. + If ``'isotropic'``, impose symmetry based on identical :math:`|k-k'|`. + If ``'none'``, the coefficients are fully unconstrained. + J2k_opt : bool or None, default=None + If ``bool``, sets ``optimize`` flag in the two-body k-space Jastrow. + If ``None``, no action is taken. QMC Calculation Generation Parameters - ------------------------------------- - Generate `` and/or `` elements. Any existing elements - are overwritten + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + + Generate ```` and/or ```` elements. Any existing elements + are overwritten. - The number of input parameters depends on the value of `qmc` and - are given as keyword inputs represented by **gen_calcs. + The number of input parameters depends on the value of ``qmc`` and + are given as keyword inputs represented by ``gen_calcs``. Only inputs for batched drivers are described below. - Parameters at the top are shared by nearly all `qmc` methods. + Parameters at the top are shared by nearly all ``qmc`` methods. - qmc: {'vmc', 'vmc_test', 'vmc_noJ', 'dmc', 'dmc_test', 'dmc_noJ', - 'opt', None} - If `None`, no action is taken. + qmc : {'vmc', 'vmc_test', 'vmc_noJ', 'dmc', 'dmc_test', 'dmc_noJ', 'opt'} or None + If ``None``, no action is taken. Otherwise calculations are generated as detailed below. Shared Parameters - ----------------- - total_walkers: {None, int}, default None - If not `None`, set the `total_walkers` parameter, which is the - number of independent walker configuration trajectories across + ^^^^^^^^^^^^^^^^^ + + total_walkers : int or None, default=None + If not ``None``, set the ``total_walkers`` parameter, which is the + number of independent walker configuration trajectories across within each VMC sampling. If using MPI or threads, the walkers will be divided roughly evenly between each MPI rank/thread. - walkers_per_rank: {None, int}, default = None - If not `None`, set the `walkers_per_rank` parameter, which is - the number of independent walker configuration trajectories - within each MPI rank. In this case, the total number of - walkers is #MPI_ranks*`walkers_per_rank`. - Only one of {`walkers_per_rank`, `total_walkers`} should be + walkers_per_rank : int or None, default=None + If not ``None``, set the ``walkers_per_rank`` parameter, which is + the number of independent walker configuration trajectories + within each MPI rank. In this case, the total number of + walkers is ``#MPI_ranks*walkers_per_rank``. + Only one of {``walkers_per_rank``, ``total_walkers``} should be provided. - warmupsteps: int + warmupsteps : int Number of VMC steps used to move the walker population toward - the equilibrium distribution before sampling estimators + the equilibrium distribution before sampling estimators such as the total energy. - blocks: int - Sets `blocks` parameter, the outer loop in the VMC/DMC + blocks : int + Sets ``blocks`` parameter, the outer loop in the VMC/DMC sampling process. - steps: {int, None}, default = None - If not None, set the `steps` parameter, the inner loop in - the VMC/DMC sampling. The resulting number of samples per - walker is `blocks`*`steps`. - Only one of {`samples`, `steps`} should be provided. - substeps: int - Sets the `substeps` parameter, which is the number of VMC - steps in between the generation of each sample. Used to - decorrelate walker configurations between the collection of - each sample (energy evaluation). Does not apply to DMC + steps : int or None, default=None + If not None, set the ``steps`` parameter, the inner loop in + the VMC/DMC sampling. The resulting number of samples per + walker is ``blocks*steps``. + Only one of {``samples``, ``steps``} should be provided. + substeps : int + Sets the ``substeps`` parameter, which is the number of VMC + steps in between the generation of each sample. Used to + decorrelate walker configurations between the collection of + each sample (energy evaluation). Does not apply to DMC calculations. - timestep: float - Sets the `timestep` parameter, which is the width of the - gaussian used to generate the next configuration in each - walker's configuration trajectory. Affects the acceptance - ratio, and hence the efficiency of the sampling. In production - DMC a small value should be used (e.g. 0.01) to prioritize the - accuracy of the solution (minimize timestep) over apparent + timestep : float + Sets the ``timestep`` parameter, which is the width of the + gaussian used to generate the next configuration in each + walker's configuration trajectory. Affects the acceptance + ratio, and hence the efficiency of the sampling. In production + DMC a small value should be used (e.g. 0.01) to prioritize the + accuracy of the solution (minimize timestep) over apparent gains in efficiency. - usedrift: bool - Sets the `usedrift` parameter. - If `True`, use the logarithmic gradient to shift the gaussian + usedrift : bool + Sets the ``usedrift`` parameter. + If ``True``, use the logarithmic gradient to shift the gaussian center for a more efficient sampling (higher acceptance ratio). Used only in VMC. - checkpoint: {int, None}, default = None - If not `None`, set the `checkpoint` parameter. A checkpoint - HDF5 file will be written every `checkpoint` blocks. - maxcpusecs: {float, None} - If not `None`, set the `maxcpusecs` parameter. QMCPACK will + checkpoint : int or None, default=None + If not ``None``, set the ``checkpoint`` parameter. A checkpoint + HDF5 file will be written every ``checkpoint`` blocks. + maxcpusecs : float or None + If not ``None``, set the ``maxcpusecs`` parameter. QMCPACK will terminate gracefully if the walltime exceeds this value. - crowds: {int, None}, default = None - If not `None`, set the `crowds` parameter, which controls - the partitioning of walkers for parallel (thread/gpu) + crowds : int or None, default=None + If not ``None``, set the ``crowds`` parameter, which controls + the partitioning of walkers for parallel (thread/gpu) execution. - spinmass: {float, None}, default = None - If not `None`, set the `spinmass` parameter. Generally only + spinmass : float or None, default=None + If not ``None``, set the ``spinmass`` parameter. Generally only used in calculations including spin-orbit coupling. - Case `qmc='vmc'` - ---------------- + Case ``qmc='vmc'`` + ^^^^^^^^^^^^^^^^^^ + As in "Shared Parameters" above, but with the defaults below. - warmupsteps: int, default = 50 - blocks: int, default = 800 - steps: int, default = 10 - substeps: int, default = 3 - timestep: float, default = 0.3 - usedrift: bool, default = False - - Case `qmc='vmc_test'` - ------------------- - As in `qmc='vmc'`, but with the defaults below. Intended to - make a quick test run to check for successful execution or to + - ``warmupsteps : int, default=50`` + - ``blocks : int, default=800`` + - ``steps : int, default=10`` + - ``substeps : int, default=3`` + - ``timestep : float, default=0.3`` + - ``usedrift : bool, default=False`` + + Case ``qmc='vmc_test'`` + ^^^^^^^^^^^^^^^^^^^^^^^ + + As in ``qmc='vmc'``, but with the defaults below. Intended to + make a quick test run to check for successful execution or to obtain timing estimates to design production runs. - Case `qmc='vmc_noJ'` - ------------------- - As in `qmc='vmc'`, but with the defaults below. Uses increased - sampling intended to better deal with the increased variance + Case ``qmc='vmc_noJ'`` + ^^^^^^^^^^^^^^^^^^^^^^ + + As in ``qmc='vmc'``, but with the defaults below. Uses increased + sampling intended to better deal with the increased variance present in Jastrow-free runs. - - warmupsteps: int, default = 200 - blocks: int, default = 800 - steps: int, default = 100 - - Case `qmc='dmc'` - --------------- + + - ``warmupsteps : int, default=200`` + - ``blocks : int, default=800`` + - ``steps : int, default=100`` + + Case ``qmc='dmc'`` + ^^^^^^^^^^^^^^^^^^ + As in "Shared Parameters" above, but with the defaults below. These parameter names and defaults refer to the DMC sections. - - warmupsteps: int, default = 20 - blocks: int, default = 200 - steps: int, default = 10 - timestep: float, default = 0.01 - nonlocalmoves: {None, True, False, 'v0', 'v1', 'v3'}, default = None + - ``warmupsteps : int, default=20`` + - ``blocks : int, default=200`` + - ``steps : int, default=10`` + - ``timestep : float, default=0.01`` + + nonlocalmoves : {'v0', 'v1', 'v3'} or bool or None, default=None Perform T-moves or the locality approximation. - If None, use QMCPACK's default (locality approx) - If False, use the locality approximation. - If True or 'v0', use the first developed T-moves algorithm. - If 'v1', use the second developed T-moves algorithm. - If 'v3', use a modified T-moves algorithm, courtesy Ye Luo. - branching_cutoff_scheme: + If ``None``, use QMCPACK's default (locality approx) + If ``False``, use the locality approximation. + If ``True`` or ``'v0'``, use the first developed T-moves algorithm. + If ``'v1'``, use the second developed T-moves algorithm. + If ``'v3'``, use a modified T-moves algorithm, courtesy Ye Luo. + branching_cutoff_scheme See QMCPACK manual. - crowd_serialize_walkers: + crowd_serialize_walkers See QMCPACK manual. - reconfiguration: + reconfiguration See QMCPACK manual. - maxage: + maxage See QMCPACK manual. - feedback: + feedback See QMCPACK manual. - sigmabound: + sigmabound See QMCPACK manual. - - vmc_warmupsteps: int, default = 30 - Set `warmupsteps` in the VMC block executed prior to DMC. + vmc_warmupsteps : int, default=30 + Set ``warmupsteps`` in the VMC block executed prior to DMC. The parameters below set the respective params in VMC. - vmc_blocks: int, default = 40 - vmc_steps: int, default = 10 - vmc_substeps: int, default = 3 - vmc_timestep: float, default = 0.3 - vmc_usedrift: bool, default = False - vmc_checkpoint: {int, None}, default = None - vmc_spin_mass: {float, None}, default = None - - eq_dmc: bool, default = False + + vmc_blocks : int, default=40 + vmc_steps : int, default=10 + vmc_substeps : int, default=3 + vmc_timestep : float, default=0.3 + vmc_usedrift : bool, default=False + vmc_checkpoint : int or None, default=None + vmc_spin_mass : float or None, default=None + + eq_dmc : bool, default=False Insert a DMC block following VMC for the purpose of rapid equilibration prior to the subsequent production DMC sections. - eq_warmupsteps: int, default = 20 - eq_blocks: int, default = 20 - eq_steps: int, default = 5 - eq_timestep: float, default = 0.02 - The timestep should be greater than or equal to the ones used - in the subsequent DMC sections. - eq_checkpoint: {int, None}, default = None - - ntimesteps: int, default = 1 - If greater than one, create a sequence of `ntimesteps` DMC - sections with successively smaller timesteps. Intended for - DMC timestep extrapolation. - timestep_factor: float, default = 0.5 - The first timestep is given by `timestep`, the following ones - are reduced by successive multiplication of `timestep_factor`. - - Case `qmc='dmc_test'` - ------------------- - As in `qmc='dmc', but with the defaults below. Intended to - make a quick test run to check for successful execution or to + + eq_warmupsteps : int, default=20 + eq_blocks : int, default=20 + eq_steps : int, default=5 + + eq_timestep : float, default=0.02 + The timestep should be greater than or equal to the ones used + in the subsequent DMC sections. + + eq_checkpoint : int or None, default=None + + ntimesteps : int, default=1 + If greater than one, create a sequence of ``ntimesteps`` DMC + sections with successively smaller timesteps. Intended for + DMC timestep extrapolation. + timestep_factor : float, default=0.5 + The first timestep is given by ``timestep``, the following ones + are reduced by successive multiplication of ``timestep_factor``. + + Case ``qmc='dmc_test'`` + ^^^^^^^^^^^^^^^^^^^^^^^ + + As in ``qmc='dmc'``, but with the defaults below. Intended to + make a quick test run to check for successful execution or to obtain timing estimates to design production runs. - warmupsteps: int, default = 2 - blocks: int, default = 10 - steps: int, default = 2 - vmc_warmupsteps: int, default = 10 - vmc_blocks: int, default = 4 - eq_dmc: bool, default = False - eq_warmupsteps: int, default = 2 - eq_blocks: int, default = 5 - eq_steps: int, default = 2 - - Case `qmc='dmc_noJ'` - ------------------ - As in `qmc='dmc'`, but with the defaults below. Uses increased - sampling intended to better deal with the increased variance - present in Jastrow-free runs. Note that Jastrow-free runs are - much more likely to be unstable due to large fluctations in the + - ``warmupsteps : int, default=2`` + - ``blocks : int, default=10`` + - ``steps : int, default=2`` + - ``vmc_warmupsteps : int, default=10`` + - ``vmc_blocks : int, default=4`` + - ``eq_dmc : bool, default=False`` + - ``eq_warmupsteps : int, default=2`` + - ``eq_blocks : int, default=5`` + - ``eq_steps : int, default=2`` + + Case ``qmc='dmc_noJ'`` + ^^^^^^^^^^^^^^^^^^^^^^ + + As in ``qmc='dmc'``, but with the defaults below. Uses increased + sampling intended to better deal with the increased variance + present in Jastrow-free runs. Note that Jastrow-free runs are + much more likely to be unstable due to large fluctations in the branching weights. - warmupsteps: int, default = 40 - blocks: int, default = 400 - steps: int, default = 20 - - Case `qmc='opt'` - --------------- + - ``warmupsteps : int, default=40`` + - ``blocks : int, default=400`` + - ``steps : int, default=20`` + + Case ``qmc='opt'`` + ^^^^^^^^^^^^^^^^^^ + Generate calculation elements for wavefunction optimization. - The parameter signature is identical to `generate_opt_calculations`, - which depends on the value of `method` and `minmethod`. + The parameter signature is identical to ``generate_opt_calculations``, + which depends on the value of ``method`` and ``minmethod``. - method: {'linear', 'cslinear'}, default = 'linear' - If `linear`, use one of the versions of the linear method. - If 'cslinear', use the correlated sampling linear method. + method : {'linear', 'cslinear'}, default='linear' + If ``'linear'``, use one of the versions of the linear method. + If ``'cslinear'``, use the correlated sampling linear method. - minmethod: {'quartic' , 'rescale' , 'linemin', - 'adaptive', 'oneshift', 'sr_cg' } - default = 'quartic' + minmethod : {'quartic' , 'rescale' , 'linemin', 'adaptive', 'oneshift', 'sr_cg'}, default='quartic' - minwalkers: float, default = 0.3 - Minimum threshold to accept a parameter update based on the + minwalkers : float, default=0.3 + Minimum threshold to accept a parameter update based on the ratio of wavefunction values between internal sub-iterations. - The value of `minwalkers` should be given in the range (0,1]. - A small value of `minwalkers` will easily accept parameter + The value of ``minwalkers`` should be given in the range (0,1]. + A small value of ``minwalkers`` will easily accept parameter updates, likely resulting in an unstable run. - cost: {'energy','variance', tuple} - If 'energy', energy minization is performed. - If 'variance', variance minimization is performed. - If length 2 tuple of floats `(we, wv)`, - cost = we*energy + wv*variance - If length 3 tuple of floats `(we, wv, wuv)`, - cost = we*energy + wv*variance + wuv*unreweightedvariance - When `minmethod='oneshift', no cost function is being - minimized, but instead the parameter updates are determined - solely by `minwalkers`. - cycles: int, default = 12 - Number of top level optimization iterations to perform. - Sets `. - samples: {None, int}, default = None - If not `None` set the `samples` parameter, i.e. the total - number of VMC walker configurations to use in each optimization + cost : {'energy', 'variance'} or tuple + If ``'energy'``, energy minization is performed. + If ``'variance'``, variance minimization is performed. + If length 2 tuple of floats ``(we, wv)``, + + ``cost = we*energy + wv*variance`` + + If length 3 tuple of floats ``(we, wv, wuv)``, + + ``cost = we*energy + wv*variance + wuv*unreweightedvariance`` + + When ``minmethod='oneshift'``, no cost function is being + minimized, but instead the parameter updates are determined + solely by ``minwalkers``. + cycles : int, default=12 + Number of top level optimization iterations to perform. + Sets ````. + samples : int or None, default=None + If not ``None`` set the ``samples`` parameter, i.e. the total + number of VMC walker configurations to use in each optimization cycle. - init_cycles: int, default = 0 - If init_cycles>0, introduce a preceding optimization loop of - the same type (same `minmethod`, `cost` and most other - parameters). - Sets ` in this prior loop. - A few parameters can be set to different values from the - subsequent/main loop as listed below. - init_samples: {None, int}, default = None - If not `None` set the `samples` parameter, i.e. the total - number of VMC walker configurations to use in the preceding - optimization loop. - init_steps: {None, int} - If not `None` set the `steps` parameter in the preceding - optimization loop. - init_minwalkers: float, default=0.1 - If not `None` set the `minwalkers` parameter in the preceding - optimization loop. Often set to a smaller value than in the - subsequent/main loop to allow more aggressive parameter updates - in hopes of a faster convergence to the general vicinity - of the cost minimum. - init_line_search: bool, default = False - Only applicable to `minmethod`='sr_cg', see below. - If True, perform a linesearch along the direction of the - parameter gradient using the minimum cost to determine the - parameter stepsize. - init_sr_tau: float, default = 0.1 - Only applicable to `minmethod`='opt_sr', see below. - Set the `sr_tau` parameter appearing in the stochastic - reconfiguration projector. - - Case `qmc='opt'` `method={'linear', 'cslinear'}` - `minmethod={'quartic', 'rescale', 'linemin'}` - ------------------------------------------------- - minmethod: {'quartic', 'rescale', 'linemin'}, default = 'quartic' - Sets `minmethod` parameter. See QMCPACK manual. - usebuffer: bool, default = True - Sets `usebuffer` parameter. See QMCPACK manual. - exp0: float, default = -6 - Sets `exp0` parameter. See QMCPACK manual. - bigchange: float, default = 10.0 - Sets `bigchange` parameter. See QMCPACK manual. - alloweddifference: float, default = 1e-4 - Sets `alloweddifference` parameter. See QMCPACK manual. - stepsize: float, default = 0.15 - Sets `stepsize` parameter. See QMCPACK manual. - nstabilizers: int, default = 1 - Sets `nstabilizers` parameter. See QMCPACK manual. - var_cycles: int, default = 0 - If var_cycles>0, introduce a preceding loop of variance - minmization to obtain a preconditioned starting point, e.g. - to stabilize subsequent energy minimization. - Sets ` in this prior loop. - Uses all other parameters as set for the subsequent/main loop, - perhaps excepting `samples`. - var_samples: {None, int}, default = None - If not `None` set the `samples` parameter, i.e. the total - number of VMC walker configurations to use in the preceding - variance minimization cycle. - - Case `qmc='opt'` `method='linear' `minmethod='oneshift'` - ------------------------------------------------------- - Use the "oneshift" variant of the linear method, courtesy Ye Luo. - - shift_i: float - Set the `shift_i` parameter. See QMCPACK manual. - shift_s: float - Set the `shift_s` parameter. See QMCPACK manual. - - Case `qmc='opt'` `method='linear' `minmethod='adaptive'` - ------------------------------------------------------- - max_relative_change: float, default = 10.0 - Sets `max_relative_change` parameter. See QMCPACK manual. - max_param_change: float, default = 0.3 - Sets `max_param_change` parameter. See QMCPACK manual. - shift_i: float, default = 0.01 - Set the `shift_i` parameter. See QMCPACK manual. - shift_s: float, default = 1.0 - Set the `shift_s` parameter. See QMCPACK manual. - - Case `qmc='opt'` `method='linear' `minmethod='sr_cg'` - ------------------------------------------------------ - Use a preliminary implementation of stochastic reconfiguration, + init_cycles : int, default=0 + If ``init_cycles>0``, introduce a preceding optimization loop of + the same type (same ``minmethod``, ``cost`` and most other + parameters). + Sets ```` in this prior loop. + A few parameters can be set to different values from the + subsequent/main loop as listed below. + init_samples : int or None, default=None + If not ``None`` set the ``samples`` parameter, i.e. the total + number of VMC walker configurations to use in the preceding + optimization loop. + init_steps : int or None + If not ``None`` set the ``steps`` parameter in the preceding + optimization loop. + init_minwalkers : float, default=0.1 + If not ``None`` set the ``minwalkers`` parameter in the preceding + optimization loop. Often set to a smaller value than in the + subsequent/main loop to allow more aggressive parameter updates + in hopes of a faster convergence to the general vicinity + of the cost minimum. + init_line_search : bool, default=False + Only applicable to ``minmethod='sr_cg'``, see below. + If ``True``, perform a linesearch along the direction of the + parameter gradient using the minimum cost to determine the + parameter stepsize. + init_sr_tau : float, default=0.1 + Only applicable to ``minmethod='opt_sr'``, see below. + Set the ``sr_tau`` parameter appearing in the stochastic + reconfiguration projector. + + Case ``qmc='opt'`` ``method={'linear', 'cslinear'}`` ``minmethod={'quartic', 'rescale', 'linemin'}`` + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + + minmethod : {'quartic', 'rescale', 'linemin'}, default='quartic' + Sets ``minmethod`` parameter. See QMCPACK manual. + usebuffer : bool, default=True + Sets ``usebuffer`` parameter. See QMCPACK manual. + exp0 : float, default=-6 + Sets ``exp0`` parameter. See QMCPACK manual. + bigchange : float, default=10.0 + Sets ``bigchange`` parameter. See QMCPACK manual. + alloweddifference : float, default=1e-4 + Sets ``alloweddifference`` parameter. See QMCPACK manual. + stepsize : float, default=0.15 + Sets ``stepsize`` parameter. See QMCPACK manual. + nstabilizers : int, default=1 + Sets ``nstabilizers`` parameter. See QMCPACK manual. + var_cycles : int, default=0 + If ``var_cycles>0``, introduce a preceding loop of variance + minmization to obtain a preconditioned starting point, e.g. + to stabilize subsequent energy minimization. + Sets ```` in this prior loop. + Uses all other parameters as set for the subsequent/main loop, + perhaps excepting ``samples``. + var_samples : int or None, default=None + If not ``None`` set the ``samples`` parameter, i.e. the total + number of VMC walker configurations to use in the preceding + variance minimization cycle. + + Case ``qmc='opt'`` ``method='linear'`` ``minmethod='oneshift'`` + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + + Use the ``"oneshift"`` variant of the linear method, courtesy Ye Luo. + + shift_i : float + Set the ``shift_i`` parameter. See QMCPACK manual. + shift_s : float + Set the ``shift_s`` parameter. See QMCPACK manual. + + Case ``qmc='opt'`` ``method='linear'`` ``minmethod='adaptive'`` + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + + max_relative_change : float, default=10.0 + Sets ``max_relative_change`` parameter. See QMCPACK manual. + max_param_change : float, default=0.3 + Sets ``max_param_change`` parameter. See QMCPACK manual. + shift_i : float, default=0.01 + Set the ``shift_i`` parameter. See QMCPACK manual. + shift_s : float, default=1.0 + Set the ``shift_s`` parameter. See QMCPACK manual. + + Case ``qmc='opt'`` ``method='linear'`` ``minmethod='sr_cg'`` + ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + Use a preliminary implementation of stochastic reconfiguration, courtesy Cody Melton. - - sr_tau: float, default = 0.01 - Set the `sr_tau` parameter, which is the timestep in the + + sr_tau : float, default=0.01 + Set the ``sr_tau`` parameter, which is the timestep in the stochastic reconfiguration projector. - sr_tolerance: float, default = 0.001. - Set the `sr_tolerance` parameter. See QMCPACK manual. - sr_regularization: float, default = 0.01. - Set the `sr_regularization` parameter. See QMCPACK manual. - linesearch: bool, default = False - Perform a correlated sampling linesearch to determine tau + sr_tolerance : float, default=0.001. + Set the ``sr_tolerance`` parameter. See QMCPACK manual. + sr_regularization : float, default=0.01. + Set the ``sr_regularization`` parameter. See QMCPACK manual. + linesearch : bool, default=False + Perform a correlated sampling linesearch to determine tau automatically for each iteration. - If `True`, the default for `sr_tau` is 0.1 instead. + If ``True``, the default for ``sr_tau`` is 0.1 instead. """ if optimize is not None: @@ -5310,7 +5336,8 @@ def preprocess(self,contents,filepath=None): include_file = token.replace('href','').replace('=','').replace('"','').strip() include_path = os.path.join(basepath,include_file) if os.path.exists(include_path): - icont = open(include_path,'r').read()+'\n' + with open(include_path, "r") as f: + icont = f.read() + "\n" line = '' for iline in icont.splitlines(): if ' + """Generate ```` - Parameters - ---------- + Parameters + ---------- kc1 : float, optional - kcut for one-body Jastrow, default 0 + kcut for one-body Jastrow. Must provide this and/or ``kc2``. kc2 : float, optional - kcut for two-body Jastrow, default 0 - nk1 : int, optional - number of coefficients for one-body Jastrow, default 0 - nk2 : int, optional - number of coefficients for two-body Jastrow, default 0 - symm1 : str, optional - one of ['crystal', 'isotropic', 'none'], default 'isotropic' - symm2 : str, optional - one of ['crystal', 'isotropic', 'none'], default is 'isotropic' + kcut for two-body Jastrow. Must provide this and/or ``kc1``. + nk1 : int, default=0 + Number of coefficients for one-body Jastrow. + nk2 : int, default=0 + Number of coefficients for two-body Jastrow. + symm1 : {'crystal', 'isotropic', 'none'}, default='isotropic' + Impose specified symmetry on 1-body Jastrow coefficients. + See Notes for description. + symm2 : {'crystal', 'isotropic', 'none'}, default='isotropic' + Impose specified symmetry on 2-body Jastrow coefficients. + See Notes for description. coeff1 : list, optional - one-body Jastrow coefficients, default None + One-body Jastrow coefficients, optional. coeff2 : list, optional - list, optional two-body Jastrow coefficients, default None - Returns - ------- - jk: QIxml - kspace_jastrow qmcpack_input element - """ - J1k = kc1 is not None - J2k = kc2 is not None - if not J1k and not J2k: - QmcpackInput.class_error('must have at least one term', 'generate_kspace_jastrow') - #end if - if coeff1 is None: coeff1 = [0]*nk1 - if coeff2 is None: coeff2 = [0]*nk2 - if len(coeff1) != nk1: - QmcpackInput.class_error('coeff1 mismatch', 'generate_kspace_jastrow') - #end if - if len(coeff2) != nk2: - QmcpackInput.class_error('coeff2 mismatch', 'generate_kspace_jastrow') - #end if - - corrs = [] - if J1k: - corr1 = correlation( - type = 'One-Body', - symmetry = symm1, - kc = kc1, - coefficients = section(id='cG1', type='Array', coeff=coeff1), - ) - if opt1 is not None: - corr1.coefficients.optimize = bool(opt1) - corrs.append(corr1) - #end if - if J2k: - corr2 = correlation( - type = 'Two-Body', - symmetry = symm2, - kc = kc2, - coefficients = section(id='cG2', type='Array', coeff=coeff2), - ) - if opt2 is not None: - corr2.coefficients.optimize = bool(opt2) - corrs.append(corr2) - #end if - jk = kspace_jastrow( - type = 'kSpace', - name = 'Jk', - source = 'ion0', - correlations = collection(corrs), - ) - return jk + Two-body Jastrow coefficients, optional. + opt1 : bool or None, default=None + Set whether or not the one-body Jastrow coefficients are optimizable. + See Notes for more information. + opt2 : bool or None, default=None + Set whether or not the two-body Jastrow coefficients are optimizable. + See Notes for more information. + + Returns + ------- + jk : QIxml + ``kspace_jastrow`` qmcpack_input element + + Notes + ----- + The ``symm1`` and ``symm2`` parameters yield the following behavior: + + ``"crystal"`` + Impose crystal symmetry on coefficients according to the + structure factor. + + ``"isotropic"`` + Impose spherical symmetry on coefficients according to G-vector + magnitude. + + ``"none"`` + Impose no symmetry on the coefficients. + + The parameters ``opt1`` and ``opt2`` are not necessarily guaranteed + to control the behavior of QMCPACK. See QMCPACK's documentation on + `k-space Jastrow`_. + + .. _k-space Jastrow: https://qmcpack.readthedocs.io/en/develop/intro_wavefunction.html#long-ranged-jastrow-k-space-jastrow + """ + J1k = kc1 is not None + J2k = kc2 is not None + if not J1k and not J2k: + QmcpackInput.class_error('must have at least one term', 'generate_kspace_jastrow') + #end if + if coeff1 is None: + coeff1 = [0]*nk1 + if coeff2 is None: + coeff2 = [0]*nk2 + + if len(coeff1) != nk1: + QmcpackInput.class_error('coeff1 mismatch', 'generate_kspace_jastrow') + #end if + if len(coeff2) != nk2: + QmcpackInput.class_error('coeff2 mismatch', 'generate_kspace_jastrow') + #end if + + corrs = [] + if J1k: + corr1 = correlation( + type = 'One-Body', + symmetry = symm1, + kc = kc1, + coefficients = section(id='cG1', type='Array', coeff=coeff1), + ) + if opt1 is not None: + corr1.coefficients.optimize = bool(opt1) + corrs.append(corr1) + #end if + if J2k: + corr2 = correlation( + type = 'Two-Body', + symmetry = symm2, + kc = kc2, + coefficients = section(id='cG2', type='Array', coeff=coeff2), + ) + if opt2 is not None: + corr2.coefficients.optimize = bool(opt2) + corrs.append(corr2) + #end if + jk = kspace_jastrow( + type = 'kSpace', + name = 'Jk', + source = 'ion0', + correlations = collection(corrs), + ) + return jk # end def generate_kspace_jastrow diff --git a/nexus/nexus/quantum_package.py b/nexus/nexus/quantum_package.py index 8fd1c1f717..6190a960fc 100644 --- a/nexus/nexus/quantum_package.py +++ b/nexus/nexus/quantum_package.py @@ -18,6 +18,7 @@ import os +from pathlib import Path from .developer import obj from .execute import execute from .nexus_base import nexus_core @@ -48,7 +49,11 @@ class QuantumPackage(Simulation): @staticmethod def settings(qprc=None): # path to quantum_package.rc file - QuantumPackage.qprc = qprc + if isinstance(qprc, Path): + QuantumPackage.qprc = str(qprc.resolve()) + else: + QuantumPackage.qprc = qprc + if qprc is not None and not nexus_core.status_only: if not isinstance(qprc,str): QuantumPackage.class_error('settings input "qprc" must be a path\nreceived type: {0}\nwith value: {1}'.format(qprc.__class__.__name__,qprc)) diff --git a/nexus/nexus/quantum_package_input.py b/nexus/nexus/quantum_package_input.py index 68194b4ade..b24ece13d1 100644 --- a/nexus/nexus/quantum_package_input.py +++ b/nexus/nexus/quantum_package_input.py @@ -405,7 +405,7 @@ def restore_added_keys(self,extra): def read(self,filepath): - epath = filepath.rstrip('/') + epath = str(filepath).rstrip('/') if not os.path.exists(epath): self.error('cannot read input\nprovided ezfio directory does not exist\ndirectory provided: {0}'.format(epath)) elif not os.path.isdir(epath): @@ -438,7 +438,7 @@ def write(self,filepath=None): #end if # get the ezfio path - epath = filepath.rstrip('/') + epath = str(filepath).rstrip('/') # check that write can occur if not epath.endswith('.ezfio'): diff --git a/nexus/nexus/simulation.py b/nexus/nexus/simulation.py index e23a43d898..a4ff718980 100644 --- a/nexus/nexus/simulation.py +++ b/nexus/nexus/simulation.py @@ -68,14 +68,17 @@ import os import sys import shutil +from pathlib import Path from string import Template from subprocess import Popen import tempfile -from .developer import obj, unavailable +from .developer import obj, unavailable, DevBase +from .structure import Structure, read_structure from .physical_system import PhysicalSystem -from .machines import Job +from .machines import Job, Workstation, get_machine from .pseudopotential import ppset -from .nexus_base import NexusCore, nexus_core +from .nexus_base import NexusCore, nexus_core, dynamic_storage +from .utilities import path_string class SimulationInput(NexusCore): @@ -101,6 +104,7 @@ def write_file_text(self,filepath,text): #end def write_file_text def read(self,filepath): + filepath = path_string(filepath) tokens = filepath.split(None,1) if len(tokens)>1: text = filepath @@ -114,6 +118,7 @@ def read(self,filepath): def write(self,filepath=None): text = self.write_text(filepath) if filepath is not None: + filepath = path_string(filepath) self.write_file_text(filepath,text) #end if return text @@ -268,7 +273,6 @@ class Simulation(NexusCore): sim_directories = dict() all_sims = [] - @classmethod def clear_all_sims(cls): cls.sim_directories.clear() @@ -425,6 +429,22 @@ def __init__(self,**kwargs): self.post_init() Simulation.all_sims.append(self) + + # dynamic workflow support + if nexus_core.dynamic: + assert self.simid not in dynamic_storage.simulation_ids + self.produces = set() + self.products = obj() + self.filled_products = False + self.fill_produces() + for prod in self.produces: + self.products[prod] = None + dynamic_storage.simulations[self.simid] = self + dynamic_storage.simulation_ids.add(self.simid) + # instantly restore image/state data from disk + self.reconstruct_cascade() + if self.finished: + self.fill_products() #end def __init__ @@ -471,21 +491,25 @@ def set(self,**kw): self[name] = kw[name] #end for if 'path' in allowed: - p = self.path - if not isinstance(p,str): - self.error('path must be a string, you provided {0} (type {1})'.format(p,p.__class__.__name__)) + if not isinstance(self.path, str | Path): + self.error('path must be a string or Path, you provided {0} (type {1})'.format(self.path,self.path.__class__.__name__)) + else: + self.path = path_string(self.path) + p = self.path + #end if if p.startswith('./'): p = p[2:] #end if ld = nexus_core.local_directory + if p.startswith(ld): p = p.split(ld)[1].lstrip('/') #end if self.path = p #end if if 'files' in allowed: - self.files = set(self.files) + self.files = set([path_string(f) for f in self.files]) #end if if not isinstance(self.input,(self.input_type,GenericSimulationInput)): self.error('input must be of type {0}\nreceived {1}\nplease provide input appropriate to {2}'.format(self.input_type.__name__,self.input.__class__.__name__,self.__class__.__name__)) @@ -703,6 +727,8 @@ def create_directories(self): def depends(self,*dependencies): + if nexus_core.dynamic: + self.error('dynamic workflows do not allow explicit dependencies between simulations') if len(dependencies)==0: return #end if @@ -1178,6 +1204,10 @@ def analyze(self): #end if self.analyzed = True self.save_image() + + # support dynamic workflows + if nexus_core.dynamic: + self.fill_products() #end if #end def analyze @@ -1315,6 +1345,13 @@ def reconstruct_cascade(self): self.load_image() # continue from interruption if self.submitted and not self.finished and self.process_id is not None: + if nexus_core.dynamic: + machine = get_machine(Job.machine) + if isinstance(machine,Workstation): + # fully rerun following interrupt + self.save_attempt() + self.reset_indicators() + self.job.system_id = self.process_id # load process id of job self.job.reenter_queue() #end if @@ -1421,6 +1458,17 @@ def show_input(self,exit=True): exit_call() #end if #end def show_input + + + # dynamic workflow support + + def fill_produces(self): + self.not_implemented('fill_produces') + #end def fill_produces + + def fill_products(self): + self.not_implemented('fill_products') + #end def fill_products #end class Simulation @@ -1830,3 +1878,361 @@ def graph_sims(sims=None,savefile=None,useid=False,exit=True,quants=True,display #end def graph_sims + + +class DynamicProcess(DevBase): + '''Enables dynamic workflows execution + + Basic DP contains a single simulation. + Derived classes may perform more elaborate processes, + i.e. recovery for failed jobs, resetting the primary + simulation object (sim data member) to point at the + final sim in the process. + + Takes the place of Simulation in user scripts. All + generate_* simulation functions return DP's when + executing dynamic workflows. + ''' + + all_dynamic_processes = obj() + + allowed_requirements = set([ + 'none', + 'structure', + 'charge_density', + 'orbitals', + 'jastrow', + 'wavefunction', + 'pwscf_orbitals', # explicit QE + ]) + + @classmethod + def check_first_gen(cls,kw): + nc_loc = nexus_core.local_directory + runs = nexus_core.runs + path = kw['path'] + identifier = kw['identifier'] + locdir = os.path.join(nc_loc,runs,path) + if 'dynamic_id' not in kw: + cls.class_error('dynamic_id is required for dynamic workflows in a generate_* function.\nSimulation run location: {}\nSimulation identifier : {}'.format(locdir,identifier)) + dynamic_id = kw.pop('dynamic_id') + dpid = (locdir,identifier,dynamic_id) + if dpid in DynamicProcess.all_dynamic_processes: + dp = DynamicProcess.all_dynamic_processes[dpid] + return dp,None + else: + dp = None + if 'requires' not in kw: + cls.class_error('dependency requirements must be given via the "requires" keyword for dynamic workflows') + requires = kw.pop('requires') + dyn_args = obj(dpid=dpid,requires=requires) + return dp,dyn_args + #end def check_first_gen + + + def __init__(self,dpid,sim,requires): + # check dynamic id + if dpid in self.all_dynamic_processes: + self.error('dynamic process created with overlapping id. Provided id: {}'.format(dpid)) + + # check simulation type + if not isinstance(sim,Simulation): + self.error('expected Simulation type but received type {}'.format(sim.__class__.__name__)) + + # check requires + if isinstance(requires,str): + requires = [requires] + elif not isinstance(requires,(tuple,list,set)): + self.error('keyword "requires" must be a tuple, list or set of requirements') + for req in requires: + if not isinstance(req,str): + self.error('each requirement in "requires" must be given as a string.\nType received: {}\nValue received: {}'.format(req.__class__.__name__,req)) + requires = set(requires) + invalid_reqs = requires-self.allowed_requirements + if len(invalid_reqs)>0: + self.error('invalid requirements provided.\nAllowed requirements: {}\nRequirements provided: {}'.format(list(self.allowed_requirements),list(invalid_reqs))) + if len(requires)==0: + self.error("every simulation dynamic process must specify least one dependency requirement.\nIf there are no dependencies/requirements, set requires='none'") + if 'none' in requires: + requires.remove('none') + + # check produces + produces = sim.produces + if isinstance(produces,str): + produces = [produces] + if not isinstance(produces,(tuple,list,set)): + self.error('keyword "requires" must be a tuple, list or set of products') + for prod in produces: + if not isinstance(req,str): + self.error('each product in "produces" must be given as a string.\nType received: {}\nValue received: {}'.format(req.__class__.__name__,req)) + produces = set(produces) + + # initial values + self.dpid = dpid # unique identifier, str + self.sim = sim # wrapped Simulation object + self.requires = requires # replaces dependencies + self.unmet_reqs = set(requires) + self.req_values = obj() + self.reqs_met = False + self.produces = produces + + # store references in global registries + self.all_dynamic_processes[dpid] = self + dynamic_storage.dynamic_processes[dpid] = self + dynamic_storage.dynamic_process_ids.add(dpid) + #end def __init__ + + + def requirements_met(self): + '''Check if all input/dependency requirements are met''' + if self.reqs_met: + return True + reqs_met = True + reqs_met &= len(self.unmet_reqs)==0 + reqs_met &= len(self.requires-set(self.req_values))==0 + if reqs_met: + self.reqs_met = reqs_met + return reqs_met + #end def requirements_met + + def _check_get_product(self,prod_name): + '''Support product getter functions + + Note that requirements are a subset of products + ''' + sim = self.sim + msg = None + if prod_name not in sim.produces: + msg = 'simulation does not produce "{}"'.format(prod_name) + elif not sim.finished: + msg = 'Simulation is not finished\nProduct "{}" not yet computed'.format(prod_name) + elif not sim.analyzed: + msg = 'simulation has not been analyzed, requested prod_name "{}" has not been computed yet'.format(prod_name) + elif prod_name not in sim.products: + msg = 'simulation products have not been handled correctly. This is a developer error' + if msg is not None: + self.error(msg+'\nSimulation type : {}\nSimulation id : {}\nSimulation directory: {}\nDynamic process id : {}'.format(sim.__class__.__name__,sim.simid,sim.locdir,self.dpid)) + return sim.products[prod_name] + #end def _check_get_product + + + def _check_set_requirement(self, + req_name, + req_value = None, + req_type = str, + is_path = False, + ): + '''Support requirement setter functions''' + # check supported requirement value types + if not isinstance(req_value,req_type): + if not isinstance(req_type,tuple): + ts = req_type.__name__ + else: + ts = [t.__name__ for t in req_type] + self.error('product "{}" must be of type "{}".\nReceived type: {}'.format(req_name,ts,req_value.__class__.__name__)) + # check if requirement value has already been set + if req_name not in self.req_values: + self.req_values[req_name] = req_value + already_set = False + elif isinstance(req_value,(str,int)) and req_value!=self.req_values[req_name]: + self.error('attempted assignment of required parameter "{}" with value differing from the original.\nOriginal value: {}\nValue received: {}'.format(req_name,self.req_values[req_name],req_value)) + elif id(req_value)!=id(self.req_values[req_name]): + self.error('attempted assignment of required parameter "{}" with python id differing from the original.\nOriginal id: {}\nid received: {}'.format(req_name,id(self.req_values[req_name]),id(req_value))) + else: + already_set = True + # if already set, return + if already_set: + return already_set + # proceed with incorporation + # ensure requirement is one of the supported options in general + if req_name not in self.sim.allowed_requirements: + self.error('incorporating "{}" into simulation type {} is not supported.'.format(req_name,self.sim.__class__.__name__)) + elif is_path and isinstance(req_value,str) and not os.path.exists(req_value): + self.error('"{}" path does not exist.\nPath provided: {}'.format(req_name,req_value)) + # mark the requirement as fulfilled + self.unmet_reqs.remove(req_name) + return already_set + #end def _check_set_requirement + + + # general access to product info + #@property + #def produces(self): + # return self.sim.produces + + @property + def products(self): + return self.sim.products + + # getters for all possible requirements (subset of products) + @property + def structure(self): + return self._check_get_product('structure') + + @property + def charge_density(self): + return self._check_get_product('charge_density') + + @property + def orbitals(self): + return self._check_get_product('orbitals') + + @property + def jastrow(self): + return self._check_get_product('jastrow') + + @property + def wavefunction(self): + return self._check_get_product('wavefunction') + + @property + def pwscf_orbitals(self): + return self._check_get_product('pwscf_orbitals') + + + # setters for all possible requirements + @structure.setter + def structure(self,struct): + already_set = self._check_set_requirement( + 'structure',struct,req_type=(str,Structure),is_path=True) + if already_set: + return + if isinstance(struct,str): + struct = read_structure(struct) + else: + struct = struct.copy() + self.sim.receive_structure(struct) + #end def structure + + @charge_density.setter + def charge_density(self,charge_density): + already_set = self._check_set_requirement( + 'charge_density',charge_density,is_path=True) + if already_set: + return + self.sim.receive_charge_density(charge_density) + #end def charge_density + + @orbitals.setter + def orbitals(self,orbitals): + already_set = self._check_set_requirement( + 'orbitals',orbitals,is_path=True) + if already_set: + return + self.sim.receive_orbitals(orbitals) + #end def orbitals + + @jastrow.setter + def jastrow(self,jastrow): + already_set = self._check_set_requirement( + 'jastrow',jastrow,is_path=True) + if already_set: + return + self.sim.receive_jastrow(jastrow) + #end def jastrow + + @wavefunction.setter + def wavefunction(self,wavefunction): + already_set = self._check_set_requirement( + 'wavefunction',wavefunction,is_path=True) + if already_set: + return + self.sim.receive_wavefunction(wavefunction) + #end def wavefunction + + @pwscf_orbitals.setter + def pwscf_orbitals(self,pwscf_orbitals): + already_set = self._check_set_requirement( + 'pwscf_orbitals',pwscf_orbitals,is_path=True) + if already_set: + return + self.sim.receive_pwscf_orbitals(pwscf_orbitals) + #end def pwscf_orbitals + + + # preserve Simulation UI + # data fields and functions + @property + def simid(self): + return self.sim.simid + + @property + def identifier(self): + return self.sim.identifier + + @property + def job(self): + return self.sim.job + + @property + def input(self): + return self.sim.input + + @input.setter + def input(self,input): + self.sim.input = input + + def show_input(self): + self.sim.show_input() + + @property + def system(self): + return self.sim.system + + @property + def analyzer_image(self): + return self.sim.analyzer_image + + # status_flags + @property + def setup(self): + return self.sim.setup + + @property + def sent_files(self): + return self.sim.sent_files + + @property + def submitted(self): + return self.sim.submitted + + @property + def finished(self): + return self.sim.finished + + @property + def got_output(self): + return self.sim.got_output + + @property + def analyzed(self): + return self.sim.analyzed + + @property + def failed(self): + return self.sim.failed + + # execution modification + @property + def skip_submit(self): + return self.sim.skip_submit + + @property + def block(self): + return self.sim.block + + + # try on new user-facing status properties + @property + def done(self): + return self.sim.finished + + @property + def succ(self): + return self.sim.finished and not self.sim.failed + + @property + def fail(self): + return self.sim.failed + #return self.sim.finished and self.sim.failed +#end class DynamicProcess diff --git a/nexus/nexus/structure.py b/nexus/nexus/structure.py index c12ada39a6..658e8ab082 100644 --- a/nexus/nexus/structure.py +++ b/nexus/nexus/structure.py @@ -117,6 +117,7 @@ """ import os +from pathlib import Path import numpy as np from copy import deepcopy from random import randint @@ -130,11 +131,13 @@ sqrt, ) from numpy.linalg import inv, det, norm +import numpy.typing as npt from .unit_converter import convert from .numerics import nearest_neighbors, convex_hull, voronoi_neighbors from .periodic_table import Elements from .fileio import XsfFile, PoscarFile from .developer import DevBase, obj, unavailable, error +from .utilities import path_string from . import numpy_extensions as npe try: @@ -497,8 +500,8 @@ def recenter_points(pos, center, axes): pos : NDArray Array of positions centered around the given center - Note - ---- + Notes + ----- This function also ensures that points close (within 1e-12) to the minimum edge (-0.5) of the cell are placed exactly on that edge. The intent here is to make sure that atoms close to or on the leading edge (+0.5) are wrapped around to retain periodicity. @@ -805,7 +808,134 @@ class Sobj(DevBase): -class Structure(Sobj): +class Structure(Sobj): + """General class for all physical structures + + Attributes + ---------- + axes : NDArray + Lattice vectors of the cell as a square matrix of dimension + ``dim x dim``. + scale : int or float + Scaling for all other physical values. + elem : NDArray of str + Array of atomic symbols. + pos : NDArray of float + Positions of the atoms. + center : NDArray of float + Defined center of the cell. + kpoints : NDArray of float + Array containing the positions of k-points. + kweights : NDArray of float + Weight of individual k-points. + units : str + Units of the atom positions. + dim : int, default=3 + Dimensionality of the Structure. + operations : Mapping of str to function + Operations to perform on the structure. + See :py:meth:`~.Structure.set_operations()` for more information. + background_charge : int, default=0 + The total background charge of the system. Positive for cations, + negative for anions, and zero for neutral systems. + bconds : NDArray of str + Boundary conditions either in all directions or specified for + each dimension + mag : NDArray of float or None + Magnetic moments of each atom, or ``None`` if system is not + magnetized. + tmatrix : NDArray of int or None + A vector of ints for tiling the cell in each dimension. + See :py:meth:`~.Structure.tile()` for more information. + frozen : NDArray of bool or None, default=None + Mask array of booleans with the same length as the number of + atoms and width of ``dim``, where ``True`` indicates the atoms + are locked in place and ``False`` indicates they are free to + move. + + Parameters + ---------- + axes : ArrayLike, optional + Lattice vectors of the cell + scale : int or float, default=1. + Scaling for all other physical values. + See :py:meth:`~.Structure.rescale()` for more information. + elem : ArrayLike, optional + Array of atomic symbols. + pos : ArrayLike, optional + Positions of the atoms. + elem_pos : str, optional + Multiline string with each line containing an atom where an atom + is an element and its position. Overrides ``elem`` and ``pos``. + mag : ArrayLike, optional + Magnetic moments of each atom. + center : ArrayLike, optional + Defined center of the cell, defaults to the ``[0.5, 0.5, 0.5]`` + point of the cell. + kpoints : ArrayLike, optional + Array containing the positions of k-points. + kweights : ArrayLike, optional + Weight of individual k-points, must be as long as the number of + k-points. + kgrid : int, optional + Number of subdivisions to create a Monkhorst-Pack k-point mesh. + See :py:func:`~.kmesh` for a more in-depth explanation. + Overrides ``kpoints`` if specified. + kshift : ArrayLike, optional + Vector to translate k-points if k-grid is specified. + permute : ArrayLike, optional + Vector to permute the structure. + See :py:meth:`~.Structure.permute()` for more information. + units : str, optional + Units of the positions. See :py:mod:`unit_converter.py` for a + full list of supported units. + tiling : ArrayLike of int, optional + A vector of ints for tiling the cell in each dimension. + See :py:meth:`~.Structure.tile()` for more information. + rescale : bool, default=True + ``True`` will rescale the supplied structural information with + the scaling factor provided (see ``scale``), ``False`` sets the + ``scale`` without altering the provided structural information. + dim : int, default=3 + Dimensionality of the Structure. See Notes for more information. + operations : iterable of str, optional + Operations to perform on the structure. + See :py:meth:`~.Structure.set_operations()` for more information. + background_charge : int, default=0 + The total background charge of the system. Positive for cations, + negative for anions, and zero for neutral systems. + frozen : ArrayLike of bool, optional + Mask array of booleans with the same length as the number of + atoms and width of ``dim``. + See :py:meth:`~.Structure.set_frozen()` for more information. + bconds : str or tuple of str, optional + Boundary conditions either in all directions or specified for + each dimension. Defaults to periodic in all directions. + posu : ArrayLike, optional + The positions of the atoms in units of the lattice parameter. + Overrides ``pos``. + use_prim : bool, optional + Option to convert the unit cell to a primitive cell. + Requires that the ``seekpath`` package is installed [0]_. + add_kpath : bool, default=False + Optionally add k-points to the primitive cell. Only used if + ``use_prim`` is ``True``. + symm_kgrid : bool, default=False + Option for generating a Monkhorst-Pack k-point grid with only + symmetric k-points. Requires the ``spglib`` package [1]_. + See :py:meth:`~.Structure.add_symmetrized_mesh()` for more + information. + + Notes + ----- + Currently the :py:class:`~.Structure` class only partially supports + 2-dimensional structures. + + References + ---------- + .. [0] https://seekpath.readthedocs.io/en/latest/ + .. [1] https://spglib.readthedocs.io/en/stable/ + """ operations = obj() @@ -1142,8 +1272,33 @@ def has_folded_structure(self): #end def has_folded_structure - # test needed - def group_atoms(self,folded=True): + def group_atoms(self, folded=True) -> None: + """Group the atoms by their element type, sorting in alphabetical order. + + Parameters + ---------- + folded : bool, default=True + Optionally sort the folded structure, if it exists. + + Examples + -------- + >>> structure = Structure( + ... elem = ["Be", "N", "C", "Be", "C", "O"], + ... pos = np.array([ + ... [0, 0, 0], + ... [0, 0, 0], + ... [0, 0, 0], + ... [0, 0, 0], + ... [0, 0, 0], + ... [0, 0, 0], + ... ], dtype=np.float64), + ... ) + >>> print(structure.elem) + ['Be' 'N' 'C' 'Be' 'C' 'O'] + >>> structure.group_atoms() + >>> print(structure.elem) + ['Be' 'Be' 'C' 'C' 'N' 'O'] + """ if len(self.elem)>0: order = self.elem.argsort() if (self.elem!=self.elem[order]).any(): @@ -1157,8 +1312,35 @@ def group_atoms(self,folded=True): #end def group_atoms - # test needed - def rename(self,folded=True,**name_pairs): + def rename(self, folded=True, **name_pairs) -> None: + """Rename element names in a structure. + + Parameters + ---------- + folded : bool, default=True + Rename elements in folded structure as well as tiled structure + (if there is no folded structure then this does nothing) + **name_pairs : dict[str] + A dictionary containing key:value pairs where the key is the old + element name and the value is the new element name. + + Examples + -------- + >>> structure = Structure( + ... elem = ["N", "C", "O", "H"], + ... pos = np.array([ + ... [0, 0, 0], + ... [0, 0, 0], + ... [0, 0, 0], + ... [0, 0, 0], + ... ], dtype=np.float64), + ... ) + >>> print(structure.elem) + ['N' 'C' 'O' 'H'] + >>> structure.rename(N="Dy", C="Er") + >>> print(structure.elem) + ['Dy' 'Er' 'O' 'H'] + """ elem = self.elem for old,new in name_pairs.items(): for i in range(len(self.elem)): @@ -1173,8 +1355,77 @@ def rename(self,folded=True,**name_pairs): #end def rename - # test needed - def reset_axes(self,axes=None): + def reset_axes(self, axes: npt.ArrayLike | None = None) -> None: + """Reset the structure's axes, k-space axes, and center. + + Notes + ----- + If ``axes`` is given, this function will remove the previous folded + structure (as new axes could invalidate the tiling) and then set + ``self.axes`` to the new axes, update the k-space axes, and set the + center of the cell to be the (0.5, 0.5, 0.5) point. + + If ``axes`` are not given (e.g. ``axes=None``, the default), then this + function will reuse the same axes as the current structure, reset the + k-space axes, and set the cell center at the (0.5, 0.5, 0.5) point. + + Examples + -------- + Providing axes will also make sure ``kaxes`` and ``center`` are consistent. + + >>> structure = Structure( + ... axes = np.array([ + ... [6.0, 0.0, 0.0], + ... [0.0, 6.0, 0.0], + ... [0.0, 0.0, 6.0], + ... ]), + ... ) + >>> print(structure.axes) + [[6. 0. 0.] + [0. 6. 0.] + [0. 0. 6.]] + >>> print(structure.kaxes) + [[1.04719755 0. 0. ] + [0. 1.04719755 0. ] + [0. 0. 1.04719755]] + >>> print(structure.center) + [3. 3. 3.] + + >>> structure.reset_axes(np.array([ + ... [12.0, 0.0, 0.0], + ... [ 0.0, 12.0, 0.0], + ... [ 0.0, 0.0, 12.0], + ... ])) + >>> print(structure.axes) + [[12. 0. 0.] + [ 0. 12. 0.] + [ 0. 0. 12.]] + >>> print(structure.kaxes) + [[0.52359878 0. 0. ] + [0. 0.52359878 0. ] + [0. 0. 0.52359878]] + >>> print(structure.center) + [6. 6. 6.] + + Alternatively, if you don't provide ``axes`` you can ensure that the + ``kaxes`` and ``center`` of the structure are correct. Here we set + ``center`` to be at the origin, then use ``reset_axes`` to correct it. + + >>> structure = Structure( + ... axes = np.array([ + ... [6.0, 0.0, 0.0], + ... [0.0, 6.0, 0.0], + ... [0.0, 0.0, 6.0], + ... ]), + ... center = np.array([0.0, 0.0, 0.0]), + ... ) + >>> print(structure.center) + [0. 0. 0.] + + >>> structure.reset_axes() + >>> print(structure.center) + [3. 3. 3.] + """ if axes is None: axes = self.axes else: @@ -1216,7 +1467,11 @@ def reshape_axes(self,reshaping): #end def reshape_axes - def write_axes(self): + def write_axes(self) -> str: + """Write the unit cell axes as a string. + + Only implemented for ``self.dim=3``. + """ c = '' for a in self.axes: c+='{0:12.8f} {1:12.8f} {2:12.8f}\n'.format(a[0],a[1],a[2]) @@ -1224,8 +1479,12 @@ def write_axes(self): return c #end def write_axes - - def corners(self): + + def corners(self) -> npt.NDArray[np.float64]: + """Calculate vectors corresponding to the 8 corners of the unit cell. + + Only implemented for ``self.dim=3``. + """ a = self.axes c = np.array([(0,0,0), a[0], @@ -1333,8 +1592,8 @@ def center_molecule(self, rmin_edge = 1e-8): rmin_edge : float-like or array-like, default=1e-8 Minimum acceptable distance from the cell edges to any atom in the molecule, potentially specified per-axis. - Note - ---- + Notes + ----- The default rmin_edge of 1e-8 is designed to just barely contain the molecule. It is important to ensure that for larger, non-periodic molecular systems or atoms that the unit cell size is sufficiently large to contain the charge density otherwise the molecular system @@ -1751,45 +2010,45 @@ def stretch(self,s1,s2,s3): # test needed def rotate(self,r,rp=None,passive=False,units="radians",check=True): - """ - Arbitrary rotation of the structure. + """Arbitrary rotation of the structure. + Parameters ---------- - r : `array_like, float, shape (3,3)` or `array_like, float, shape (3,)` or `str` - If a 3x3 matrix, then code executes rotation consistent with this matrix -- - it is assumed that the matrix acts on a column-major vector (eg, v'=Rv) - If a three-dimensional array, then the operation of the function depends - on the input type of rp in the following ways: - 1. If rp is a scalar, then rp is assumed to be an angle and a rotation - of rp is made about the axis defined by r - 2. If rp is a vector, then rp is assumed to be an axis and a rotation is made - such that r aligns with rp - 3. If rp is a str, then the rotation is such that r aligns with the - axis given by the str ('x', 'y', 'z', 'a0', 'a1', or 'a2') - If a str then the axis, r, is defined by the input label (e.g. 'x', 'y', 'z', 'a1', 'a2', or 'a3') - and the operation of the function depends on the input type of rp in the following - ways (same as above): - 1. If rp is a scalar, then rp is assumed to be an angle and a rotation - of rp is made about the axis defined by r - 2. If rp is a vector, then rp is assumed to be an axis and a rotation is made - such that r aligns with rp - 3. If rp is a str, then the rotation is such that r aligns with the - axis given by the str ('x', 'y', 'z', 'a0', 'a1', or 'a2') - rp : `array_like, float, shape (3), optional` or `str, optional` - If a 3-dimensional vector is given, then rp is assumed to be an axis and a rotation is made - such that the axis r is aligned with rp. - If a str, then rp is assumed to be an angle and a rotation about the axis defined by r - is made by an angle rp - If a str is given, then rp is assumed to be an axis defined by the given label - (e.g. 'x', 'y', 'z', 'a1', 'a2', or 'a3') and a rotation is made such that the axis r - is aligned with rp. - passive : `bool, optional, default False` - If `True`, perform a passive rotation - If `False`, perform an active rotation - units : `str, optional, default "radians"` - Units of rp, if rp is given as an angle (scalar) - check : `bool, optional, default True` - Perform a check to verify rotation matrix is orthogonal + r : array_like of float with shape (3,3) or array_like of float shape (3,) or str + If a 3x3 matrix, then code executes rotation consistent with this + matrix -- it is assumed that the matrix acts on a column-major + vector (eg, v'=Rv). If a three-dimensional array, then the operation + of the function depends on the input type of ``rp`` in the + following ways: + + 1. If ``rp`` is a scalar, then ``rp`` is assumed to be an angle and + a rotation of ``rp`` is made about the axis defined by ``r``. + 2. If ``rp`` is a vector, then ``rp`` is assumed to be an axis and a + rotation is made such that ``r`` aligns with ``rp``. + 3. If ``rp`` is a ``str``, then the rotation is such that ``r`` + aligns with the axis given by the str + ``('x', 'y', 'z', 'a0', 'a1', or 'a2')``. + + If a ``str`` then the axis, ``r``, is defined by the input label + (e.g. 'x', 'y', 'z', 'a1', 'a2', or 'a3') and the operation of the + function depends on the input type of ``rp`` in the same ways as + above. + rp : array_like of float with shape (3) or str, optional + If a 3-dimensional vector is given, then ``rp`` is assumed to be an + axis and a rotation is made such that the axis ``r`` is aligned with + ``rp``. + If a str, then ``rp`` is assumed to be an angle and a + rotation about the axis defined by ``r`` is made by an angle ``rp``. + If a str is given, then ``rp`` is assumed to be an axis defined by + the given label (e.g. 'x', 'y', 'z', 'a1', 'a2', or 'a3') and a + rotation is made such that the axis ``r`` is aligned with ``rp``. + passive : bool, default=False + If ``True``, perform a passive rotation. + If ``False``, perform an active rotation. + units : {"radians", "rad", "degrees", "deg"}, default="radians" + Units of ``rp``, if ``rp`` is given as an angle (scalar). + check : bool, default=True + Perform a check to verify rotation matrix is orthogonal. """ if rp is not None: dirmap = dict(x=[1,0,0],y=[0,1,0],z=[0,0,1]) @@ -3482,17 +3741,17 @@ def recenter_k(self,kpoints=None,kaxes=None,kcenter=None,remove_duplicates=False # test needed def recorner(self, center = None): - """Center atoms around the origin of the cell - + """Center atoms around the origin of the cell. + Parameters ---------- center : NDArray, default = self.center Position of the center of the cell. - - Note - ---- - If the user supplies `center`, then this will modify `self.center` to reflect - that change. + + Notes + ----- + If the user supplies ``center``, then this will modify + ``self.center`` to reflect that change. """ if center is not None: self.center = np.array(center, dtype=float) @@ -4892,6 +5151,7 @@ def makov_payne(self,q=1,eps=1.0,units='Ha',order=1): def read(self,filepath,format=None,elem=None,block=None,grammar='1.1',cell='prim',contents=False): if os.path.exists(filepath): + filepath = path_string(filepath) path,file = os.path.split(filepath) if format is None: if '.' in file: @@ -4940,7 +5200,8 @@ def read_xyz(self,filepath): elem = [] pos = [] if os.path.exists(filepath): - lines = open(filepath,'r').read().strip().splitlines() + with open(filepath, "r") as f: + lines = f.read().strip().splitlines() else: lines = filepath.strip().splitlines() # "filepath" is file contents #end if @@ -5021,7 +5282,8 @@ def read_xsf(self,filepath): def read_poscar(self,filepath,elem=None): if os.path.exists(filepath): - lines = open(filepath,'r').read().splitlines() + with open(filepath, "r") as f: + lines = f.read().splitlines() else: lines = filepath.splitlines() # "filepath" is file contents #end if @@ -5141,7 +5403,8 @@ def read_cif(self,filepath,block=None,grammar='1.1',cell='prim'): # test needed def read_fhi_aims(self,filepath): if os.path.exists(filepath): - lines = open(filepath,'r').read().splitlines() + with open(filepath, "r") as f: + lines = f.read().splitlines() else: lines = filepath.splitlines() # "filepath" is contents #end if @@ -5199,7 +5462,9 @@ def write(self,filepath=None,format=None): if filepath is None and format is None: self.error('please specify either the filepath or format arguments to write()') elif format is None: - if '.' in filepath: + if isinstance(filepath, Path): + format = filepath.suffix.lstrip(".") + elif '.' in filepath: format = filepath.split('.')[-1] else: self.error( @@ -5237,10 +5502,10 @@ def pos_to_str(self, units: str = "A", with_elem: bool = False): Notes ----- This function will write the positions in the format - (in this case using `with_elem=True`) - ```python + (in this case using ``with_elem=True``) + .. code-block:: python + "{element:2} {dim1:12.8f} {dim2:12.8f} ... {dimN:12.8f}\\n" - ``` """ s = self.copy() s.change_units(units) @@ -5263,8 +5528,8 @@ def pos_to_str(self, units: str = "A", with_elem: bool = False): def write_xyz(self, filepath=None): - """Write a `Structure` object to an XYZ file - + """Write a ``Structure`` object to an XYZ file + Parameters ---------- filepath : PathLike or None, default=None @@ -5277,9 +5542,9 @@ def write_xyz(self, filepath=None): xyz : str The text that was or would have been written to the XYZ file. - Note - ---- - To get a string of only the atomic positions, use `pos_to_str()` instead. + Notes + ----- + To get a string of only the atomic positions, use ``pos_to_str()`` instead. """ if self.dim!=3: self.error('write_xyz is currently only implemented for 3 dimensions') @@ -5297,7 +5562,8 @@ def write_xyz(self, filepath=None): #end for if filepath is not None: - open(filepath,'w').write(c) + with open(filepath, "w") as f: + f.write(c) #end if return c #end def write_xyz @@ -5330,7 +5596,8 @@ def write_xsf(self,filepath=None): c += ' {0:>3} {1:12.8f} {2:12.8f} {3:12.8f}\n'.format(enum,r[0],r[1],r[2]) #end for if filepath is not None: - open(filepath,'w').write(c) + with open(filepath, "w") as f: + f.write(c) #end if return c #end def write_xsf @@ -5349,7 +5616,8 @@ def write_poscar(self,filepath=None): poscar.pos = s.pos c = poscar.write_text() if filepath is not None: - open(filepath,'w').write(c) + with open(filepath, "w") as f: + f.write(c) #end if return c #end def write_poscar @@ -5369,7 +5637,8 @@ def write_fhi_aims(self,filepath=None): c += 'atom_frac {0: 12.8f} {1: 12.8f} {2: 12.8f} {3}\n'.format(p[0],p[1],p[2],e) #end for if filepath is not None: - open(filepath,'w').write(c) + with open(filepath, "w") as f: + f.write(c) #end if return c #end def write_fhi_aims @@ -6519,6 +6788,55 @@ def compare(self,dist_cutoff,d1,d2=None): class Crystal(Structure): + """Generate a crystal structure. + + Attributes + ---------- + lattice_constants + lattices + centering_types + lattice_centerings + centerings + cell_types + cell_aliases + cell_classes + constants : NDArray of float + The lattice constants (``a``, ``b``, ``c``) for the crystal. + angles : NDArray of float + The angles (``α``, ``β``, ``γ``) for the crystal. + generation_info : obj of str: str + The supplied inputs to the class constructor. + + Parameters + ---------- + lattice : str, optional + cell : str, optional + centering : {"P", "A", "B", "C", "F", "I", "R"}, optional + constants : float or tuple of float, optional + Lattice constants required for the specified lattice. The order + for these is ``(a, b, c, α, β, γ)``. If the specified lattice + does not require some constant, you can omit it, but retain the + overall order of the constants. + atoms : str or tuple of str, optional + The atomic symbol(s) of the atoms in the lattice. + basis : list of lists of floats, optional + A list of vectors that define the atom positions with respect + to the ``basis_vectors``. If there are multiple ``atoms``, this + should have the sample length as ``atoms``. + basis_vectors : ArrayLike of float or {"prim", "conv"}, optional + A set of 3 vectors that define the basis used to transform + ``basis``. + cscale : list of float, optional + Scaling values for the provided constants. Must have the same + length as ``constants``. + + See Also + -------- + Structure : + All remaining parameters are passed to this class's constructor. + See its docstring for more details. + """ + lattice_constants = obj( triclinic = ['a','b','c','alpha','beta','gamma'], monoclinic = ['a','b','c','beta'], @@ -6528,8 +6846,10 @@ class Crystal(Structure): cubic = ['a'], rhombohedral = ['a','alpha'] ) + """Mapping from a lattice type to the required values to create the cell.""" lattices = list(lattice_constants.keys()) + """List of lattice systems.""" centering_types = obj( primitive = 'P', @@ -6538,6 +6858,7 @@ class Crystal(Structure): body_centered = 'I', rhombohedral_centered = 'R' ) + """Mapping from centering types to their Pearson symbol.""" lattice_centerings = obj( triclinic = ['P'], @@ -6548,6 +6869,7 @@ class Crystal(Structure): cubic = ['P','I','F'], rhombohedral = ['P'] ) + """Mapping of lattice systems to allowed centering types.""" centerings = obj( P = [], @@ -6560,17 +6882,22 @@ class Crystal(Structure): ) cell_types = set(['primitive','conventional']) + """Types of cells, currently only ``primitive`` and ``conventional``.""" cell_aliases = obj( prim = 'primitive', conv = 'conventional' ) + """Mapping from shortened aliases ``prim`` and ``conv`` to their cell type.""" + cell_classes = obj( sc = 'cubic', bcc = 'cubic', fcc = 'cubic', hex = 'hexagonal' ) + """Mapping from common lattice names to their lattices.""" + for lattice in lattices: cell_classes[lattice]=lattice #end for @@ -6846,6 +7173,7 @@ class Crystal(Structure): basis = [[0,0,0],[1./2,1./6,0]] ) } + """Mapping from material names and their cell types to their crystal information.""" kc_keys = list(known_crystals.keys()) for (name,cell) in kc_keys: @@ -7299,12 +7627,6 @@ def tile(self): #end class Jellium - - - - - - # test needed def generate_cell(shape,tiling=None,scale=1.,units=None,struct_type=Structure): if tiling is None: @@ -7352,9 +7674,6 @@ def generate_structure(type='crystal',*args,**kwargs): #end def generate_structure - - -# test needed def generate_atom_structure( atom = None, units = 'A', @@ -7366,6 +7685,28 @@ def generate_atom_structure( bconds = tuple('nnn'), struct_type = Structure ): + """Create a structure with a single atom in the center of a unit cell. + + Parameters + ---------- + atom : str + The atomic symbol of the atom. + units : str, default="A" + The units of the structure, defaults to Angstroms. + Lbox : int or float, optional + Length of the simulation box. Overrides ``axes``. + skew : int or float less than 1, default=0 + ... + axes : ArrayLike of float, optional + The unit cell axes. + kgrid : tuple of int, default=(1,1,1) + Number of k-points in each direction. Used to create a + Monkhorst-Pack k-point mesh. + kshift : tuple of int, default=(0,0,0) + Vector to use to translate the k-points in the mesh. + bconds : tuple of str, default=("n","n","n") + Boundary conditions for the resulting structure. + """ if atom is None: Structure.class_error('atom must be provided','generate_atom_structure') #end if @@ -7383,7 +7724,6 @@ def generate_atom_structure( #end def generate_atom_structure -# test needed def generate_dimer_structure( dimer = None, units = 'A', @@ -7397,6 +7737,32 @@ def generate_dimer_structure( struct_type = Structure, axis = 'x' ): + """Create a structure with a dimer in the center of a unit cell. + + Parameters + ---------- + dimer : list of str + The atomic symbols of the atoms in the dimer. + units : str, default="A" + The units of the structure, defaults to Angstroms. + separation : int or float + The separation between the atoms in the dimer. + Lbox : int or float, optional + Length of the simulation box. Overrides ``axes``. + skew : int or float less than 1, default=0 + ... + axes : ArrayLike of float, optional + The unit cell axes. + kgrid : tuple of int, default=(1,1,1) + Number of k-points in each direction. Used to create a + Monkhorst-Pack k-point mesh. + kshift : tuple of int, default=(0,0,0) + Vector to use to translate the k-points in the mesh. + bconds : tuple of str, default=("n","n","n") + Boundary conditions for the resulting structure. + axis : {"x", "y", "z"}, optional + The axis that the dimer is aligned on. + """ if dimer is None: Structure.class_error('dimer atoms must be provided to construct dimer','generate_dimer_structure') #end if @@ -7429,7 +7795,6 @@ def generate_dimer_structure( #end def generate_dimer_structure -# test needed def generate_trimer_structure( trimer = None, units = 'A', @@ -7446,6 +7811,38 @@ def generate_trimer_structure( angular_units = 'degrees', plane_rot = None ): + """Create a structure with a dimer in the center of a unit cell. + + Parameters + ---------- + trimer : list of str + The atomic symbols of the atoms in the trimer. + units : str, default="A" + The units of the structure, defaults to Angstroms. + separation : list of ints or floats + The separation between the atoms in the trimer. The first value + is the distance between atom 1 and atom 2, and the second value + is the distance between atom 1 and atom 3. + angle : int or float + The angle formed by the three atoms in the trimer. + Lbox : int or float, optional + Length of the simulation box. Overrides ``axes``. + skew : int or float less than 1, default=0 + ... + axes : ArrayLike of float, optional + The unit cell axes. + kgrid : tuple of int, default=(1,1,1) + Number of k-points in each direction. Used to create a + Monkhorst-Pack k-point mesh. + kshift : tuple of int, default=(0,0,0) + Vector to use to translate the k-points in the mesh. + axis : {"x", "y", "z"}, optional + The axis that atom 1 and atom 2 of the trimer is aligned on. + axis2 : {"x", "y", "z"}, optional + The axis that atom 1 and atom 3 of the trimer is aligned on. + angular_units : {"degrees", "rad", "radians"}, optional + The units of the supplied angle. + """ if trimer is None: Structure.class_error('trimer atoms must be provided to construct trimer','generate_trimer_structure') #end if @@ -7577,6 +7974,11 @@ def generate_crystal_structure( element = None, scale = None, ): + """Generate a crystal structure. + + See :py:class:`~.Crystal` and :py:class:`~.Structure` for a + description of the available parameters. + """ if structure is not None: lattice = structure diff --git a/nexus/nexus/template_simulation.py b/nexus/nexus/template_simulation.py index 748883ee9c..0498505e43 100644 --- a/nexus/nexus/template_simulation.py +++ b/nexus/nexus/template_simulation.py @@ -318,8 +318,11 @@ def check_sim_status(self): # read output/error files to check whether simulation has # completed successfully # one could also check whether all output files exist - output = open(os.path.join(self.locdir,self.outfile),'r').read() - errors = open(os.path.join(self.locdir,self.errfile),'r').read() + with open(os.path.join(self.locdir,self.outfile), "r") as out: + output = out.read() + + with open(os.path.join(self.locdir,self.errfile), "r") as err: + errors = err.read() success = False # check output and errors diff --git a/nexus/nexus/testing.py b/nexus/nexus/testing.py index ea0b7791a9..b3351d1256 100644 --- a/nexus/nexus/testing.py +++ b/nexus/nexus/testing.py @@ -276,339 +276,6 @@ def text_eq(*args,**kwargs): #end def text_eq -# find the path to the Nexus directory and other internal paths -def nexus_path(append=None,location=None): - import os - testing_path = os.path.realpath(__file__) - - assert(isinstance(testing_path,str)) - assert(len(testing_path)>0) - assert('/' in testing_path) - - tokens = testing_path.split('/') - - assert(len(tokens)>=3) - assert(tokens[-1].startswith('testing.py')) - assert(tokens[-2]=='nexus') - - path = os.path.dirname(testing_path) - - assert(path.endswith('/nexus')) - - if location is not None: - if location=='unit': - append = 'tests' - elif location=='bin': - append = 'bin' - else: - print('nexus location "{}" is unknown'.format(location)) - raise ValueError - #end if - #end if - if append is not None: - path = os.path.join(path,append) - #end if - - assert(os.path.exists(path)) - - return path -#end def nexus_path - - - -# find the path to a file associated with a unit test -def unit_test_file_path(test,file=None): - import os - unit_path = nexus_path(location='unit') - files_dir = 'test_{}_files'.format(test) - path = os.path.join(unit_path,files_dir) - if file is not None: - path = os.path.join(path,file) - #end if - assert(os.path.exists(path)) - return path -#end def unit_test_file_path - - - -# collect paths to all files associated with a unit test -def collect_unit_test_file_paths(test,storage): - import os - if len(storage)==0: - test_files_dir = unit_test_file_path(test) - files = os.listdir(test_files_dir) - for file in files: - if not file.startswith('.'): - filepath = os.path.join(test_files_dir,file) - assert(os.path.exists(filepath)) - storage[file] = filepath - #end if - #end for - #end if - return storage -#end def collect_unit_test_file_paths - - - -# find the output path for a test -def unit_test_output_path(test,subtest=None): - import os - unit_path = nexus_path(location='unit') - files_dir = 'test_{}_output'.format(test) - path = os.path.join(unit_path,files_dir) - if subtest is not None: - path = os.path.join(path,("nexus."+"test."+subtest)) - #end if - return path -#end def unit_test_output_path - - - -# setup the output directory for a test -def setup_unit_test_output_directory(test,subtest,divert=False,file_sets=None,pseudo_dir=None,pseudo_files=None,pseudo_files_create=None): - import os - import shutil - from subprocess import Popen,PIPE - - divert |= pseudo_dir is not None - - path = unit_test_output_path(test,subtest) - assert('nexus' in path) - assert('nexus/tests' in path) - assert(os.path.basename(path).startswith('nexus.test.test_')) - assert(path.endswith('/nexus.test.'+subtest)) - if os.path.exists(path): - shutil.rmtree(path) - #end if - os.makedirs(path) - assert(os.path.exists(path)) - - # divert nexus paths and output, if requested - if divert: - from .nexus_base import nexus_core - divert_nexus() - nexus_core.local_directory = path - nexus_core.remote_directory = path - nexus_core.file_locations = nexus_core.file_locations + [path] - #end if - - # transfer files into output directory, if requested - if file_sets is not None: - if isinstance(file_sets,list): - file_sets = {'':file_sets} - #end if - assert(isinstance(file_sets,dict)) - filepaths = dict() - collect_unit_test_file_paths(test,filepaths) - for fpath,filenames in file_sets.items(): - assert(len(set(filenames)-set(filepaths.keys()))==0) - dest_path = path - if fpath is not None: - dest_path = os.path.join(dest_path,fpath) - if not os.path.exists(dest_path): - os.makedirs(dest_path) - #end if - #end if - assert(os.path.exists(dest_path)) - for filename in filenames: - source_filepath = filepaths[filename] - if os.path.isdir(source_filepath): - command = 'rsync -a {} {}'.format(source_filepath,dest_path) - process = Popen(command,shell=True,stdout=PIPE,stderr=PIPE,close_fds=True) - out,err = process.communicate() - else: - shutil.copy2(source_filepath,dest_path) - #end if - assert(os.path.exists(dest_path)) - #end for - #end for - #end if - - # create pseudopotential directory and set internal nexus data structures - if pseudo_dir is not None: - from .nexus_base import nexus_noncore - pseudo_path = os.path.join(path,pseudo_dir) - if not os.path.exists(pseudo_path): - os.makedirs(pseudo_path) - #end if - assert(os.path.exists(pseudo_path)) - pseudo_filepaths = [] - if pseudo_files is not None: - assert(isinstance(pseudo_files,list)) - for src_file in pseudo_files: - assert(os.path.exists(src_file)) - assert(os.path.isfile(src_file)) - pp_filename = os.path.basename(src_file) - pp_file = os.path.join(pseudo_path,pp_filename) - shutil.copy2(src_file,pseudo_path) - assert(os.path.exists(pp_file)) - assert(os.path.isfile(pp_file)) - pseudo_filepaths.append(pp_file) - #end for - #end if - if pseudo_files_create is not None: - assert(isinstance(pseudo_files_create,list)) - for pp_filename in pseudo_files_create: - pp_contents = '' - if isinstance(pp_filename,tuple): - pp_filename,pp_contents = pp_filename - #end if - pp_file = os.path.join(pseudo_path,pp_filename) - f = open(pp_file,'w') - f.write(pp_contents) - f.close() - assert(os.path.exists(pp_file)) - assert(os.path.isfile(pp_file)) - pseudo_filepaths.append(pp_file) - #end for - #end if - if len(pseudo_filepaths)>0: - from .pseudopotential import Pseudopotentials - for pp_file in pseudo_filepaths: - assert(os.path.exists(pp_file)) - assert(os.path.isfile(pp_file)) - #end for - pps = Pseudopotentials(pseudo_filepaths) - nexus_core.pseudopotentials = pps - nexus_noncore.pseudopotentials = pps - #end if - nexus_core.pseudo_dir = pseudo_path - nexus_noncore.pseudo_dir = pseudo_path - #end if - - return path -#end def setup_unit_test_output_directory - - - -# class used to divert log output when desired -class FakeLog: - def __init__(self): - self.reset() - #end def __init__ - - def reset(self): - self.s = '' - #end def reset - - def write(self,s): - self.s+=s - #end def write - - def close(self): - None - #end def close - - def contents(self): - return self.s - #end def contents -#end class FakeLog - - -# dict to temporarily store logger when log output is diverted -logging_storage = dict() - -# dict to temporarily store nexus core attributes when diverted -nexus_core_storage = dict() -nexus_noncore_storage = dict() - - -# divert nexus log output -def divert_nexus_log(): - from .generic import generic_settings,object_interface - assert(len(logging_storage)==0) - logging_storage['devlog'] = generic_settings.devlog - logging_storage['objlog'] = object_interface._logfile - logfile = FakeLog() - generic_settings.devlog = logfile - object_interface._logfile = logfile - return logfile -#end def divert_nexus_log - - -# restore nexus log output -def restore_nexus_log(): - from .generic import generic_settings,object_interface - assert(set(logging_storage.keys())==set(['devlog','objlog'])) - generic_settings.devlog = logging_storage.pop('devlog') - object_interface._logfile = logging_storage.pop('objlog') - assert(len(logging_storage)==0) -#end def restore_nexus_log - - -core_keys = [ - 'local_directory', - 'remote_directory', - 'mode', - 'stages', - 'stages_set', - 'status', - 'sleep', - 'file_locations', - 'pseudo_dir', - 'pseudopotentials', - 'runs', - 'results', - ] -noncore_keys = [ - 'pseudo_dir', - 'pseudopotentials', - ] - -# divert nexus core attributes -def divert_nexus_core(): - from .nexus_base import nexus_core,nexus_noncore - assert(len(nexus_core_storage)==0) - for key in core_keys: - nexus_core_storage[key] = nexus_core[key] - #end for - assert(len(nexus_noncore_storage)==0) - for key in noncore_keys: - if key in nexus_noncore: - nexus_noncore_storage[key] = nexus_noncore[key] - #end if - #end for -#end def divert_nexus_core - - -# restore nexus core attributes -def restore_nexus_core(): - from .nexus_base import nexus_core,nexus_noncore,nexus_core_noncore - from .nexus_base import nexus_noncore_defaults - for key in core_keys: - nexus_core[key] = nexus_core_storage.pop(key) - #end for - assert(len(nexus_core_storage)==0) - for key in noncore_keys: - if key in nexus_noncore_storage: - nexus_noncore[key] = nexus_noncore_storage.pop(key) - elif key in nexus_noncore: - del nexus_noncore[key] - #end if - #end for - for key in list(nexus_noncore.keys()): - if key not in nexus_noncore_defaults: - del nexus_noncore[key] - #end if - #end for - nexus_core_noncore.pseudopotentials = None - assert(len(nexus_noncore_storage)==0) -#end def restore_nexus_core - - -def divert_nexus(): - divert_nexus_log() - divert_nexus_core() -#end def divert_nexus - - -def restore_nexus(): - restore_nexus_log() - restore_nexus_core() -#end def restore_nexus - - - # declare test failure # useful inside try/except blocks def failed(msg='Test failed.'): @@ -627,12 +294,6 @@ class FailedTest(Exception): ) -def divert_nexus_errors(): - from .generic import generic_settings - generic_settings.raise_error = True -#end def divert_nexus_errors - - def clear_all_sims(): from .simulation import Simulation Simulation.clear_all_sims() @@ -662,46 +323,6 @@ def check_final_state(): -def executable_path(exe_name): - import os - # nexus bin directory - nexus_bin = nexus_path(location='bin') - # path to exe - exe_path = os.path.join(nexus_bin,exe_name) - # exe file exists - assert(os.path.isfile(exe_path)) - # exe file is executable - assert(os.access(exe_path,os.X_OK)) - return exe_path -#end def executable_path - - - -def create_file(filename,path,contents=''): - import os - filepath = os.path.join(path,filename) - f = open(filepath,'w') - f.write(contents) - f.close() - assert(os.path.isfile(filepath)) - return filepath -#end def create_file - - - -def create_path(path,basepath=None): - import os - if basepath is not None: - path = os.path.join(basepath,path) - #end if - if not os.path.exists(path): - os.makedirs(path) - #end if - assert(os.path.isdir(path)) -#end def create_path - - - def execute(command): from .execute import execute as nexus_execute import os diff --git a/nexus/nexus/tests/CMakeLists.txt b/nexus/nexus/tests/CMakeLists.txt index 272c3df2f7..6c0be26427 100644 --- a/nexus/nexus/tests/CMakeLists.txt +++ b/nexus/nexus/tests/CMakeLists.txt @@ -2,56 +2,65 @@ include("${PROJECT_SOURCE_DIR}/CMake/test_labels.cmake") include("${PROJECT_SOURCE_DIR}/CMake/python.cmake") -check_python_reqs(numpy "nexus base" ADD_TEST) +check_python_reqs("numpy;pytest" "Nexus" ADD_TEST) if(ADD_TEST) - file(TIMESTAMP ${qmcpack_SOURCE_DIR}/nexus/nexus/bin/nxs-test NEXUS_TESTLIST_TIMESTAMP) - if(NOT "${NEXUS_TESTLIST_TIMESTAMP}" STREQUAL "${CACHE_NEXUS_TESTLIST_TIMESTAMP}") - message("Generating Nexus test list for the first time or after a nxs-test time stamp change") - execute_process(COMMAND ${Python3_EXECUTABLE} ${qmcpack_SOURCE_DIR}/nexus/nexus/bin/nxs-test --ctestlist - RESULT_VARIABLE NEXUS_TESTLIST_RESULT OUTPUT_VARIABLE NEXUS_TESTLIST) - if(NOT NEXUS_TESTLIST_RESULT EQUAL 0) - message(FATAL_ERROR "Command line '${Python3_EXECUTABLE} ${qmcpack_SOURCE_DIR}/nexus/nexus/bin/nxs-test --ctestlist' failed!") - endif() - - set(CACHE_NEXUS_TESTLIST - ${NEXUS_TESTLIST} - CACHE INTERNAL "NEXUS_TESTLIST cache variable" FORCE) - set(CACHE_NEXUS_TESTLIST_TIMESTAMP - ${NEXUS_TESTLIST_TIMESTAMP} - CACHE INTERNAL "Timestamp used to validate NEXUS_TESTLIST cache variables" FORCE) - else() - message("nxs-test time stamp remains unchanged. Using cached Nexus test list") - set(NEXUS_TESTLIST ${CACHE_NEXUS_TESTLIST}) + message("Generating Nexus test list") + execute_process(COMMAND ${Python3_EXECUTABLE} -m pytest --collect-only -qq --disable-warnings ${qmcpack_SOURCE_DIR}/nexus/nexus/tests + RESULT_VARIABLE NEXUS_TESTLIST_RESULT OUTPUT_VARIABLE NEXUS_TESTLIST) + if(NOT NEXUS_TESTLIST_RESULT EQUAL 0) + message(FATAL_ERROR "Command line ' ${Python3_EXECUTABLE} -m pytest --collect-only -qq ${qmcpack_SOURCE_DIR}/nexus/nexus/tests ' failed!") endif() + + string(REPLACE "\n" ";" NEXUS_TESTLIST "${NEXUS_TESTLIST}") # Join into a single line with semicolon separators + list(REMOVE_ITEM NEXUS_TESTLIST "") # remove empty entries + set(CACHE_NEXUS_TESTLIST + ${NEXUS_TESTLIST} + CACHE INTERNAL "NEXUS_TESTLIST cache variable" FORCE) if(NEXUS_TESTLIST) message("Adding Nexus tests") else() message("Nexus test list is empty. No Nexus tests added.") endif() - foreach(TESTNAME ${NEXUS_TESTLIST}) - #message("Adding test ntest_nexus_${TESTNAME}") - set(NTEST "${qmcpack_SOURCE_DIR}/nexus/nexus/bin/nxs-test") - IF(ENABLE_PYCOV) - add_test(NAME ntest_nexus_${TESTNAME} COMMAND ${PYTHON_COVERAGE_EXECUTABLE} run -p ${NTEST} -R ${TESTNAME}\$ --ctest - --pythonpath=${PROJECT_SOURCE_DIR}/nexus:$ENV{PYTHONPATH}) - - ELSE() - add_test(NAME ntest_nexus_${TESTNAME} COMMAND ${Python3_EXECUTABLE} ${NTEST} -R ${TESTNAME}\$ --ctest - --pythonpath=${PROJECT_SOURCE_DIR}/nexus:$ENV{PYTHONPATH}) - ENDIF() - set_tests_properties(ntest_nexus_${TESTNAME} PROPERTIES ENVIRONMENT PYTHONPATH=$ENV{PYTHONPATH}) + set(NTEST "pytest") + if(ENABLE_PYCOV) + add_test(NAME ntest_nexus_coverage_all + COMMAND ${Python3_EXECUTABLE} -m ${NTEST} ${qmcpack_SOURCE_DIR}/nexus/nexus/tests -c ${qmcpack_SOURCE_DIR}/nexus/pyproject.toml + --cov + --cov-report=xml + --cov-config=${qmcpack_SOURCE_DIR}/nexus/pyproject.toml + --basetemp=${qmcpack_BINARY_DIR}/nexus-test-tmp-dir/ + ) + set_tests_properties(ntest_nexus_coverage_all PROPERTIES ENVIRONMENT PYTHONPATH=$ENV{PYTHONPATH}) set_property( - TEST ntest_nexus_${TESTNAME} + TEST ntest_nexus_coverage_all APPEND PROPERTY LABELS "nexus;deterministic") set(TEST_LABELS "") - add_test_labels(ntest_nexus_${TESTNAME} TEST_LABELS) - # Use a resource lock to avoid potential race condition in copying example inputs - if(${TESTNAME} MATCHES ".*example.*") - set_tests_properties(ntest_nexus_${TESTNAME} PROPERTIES RESOURCE_LOCK nexus_examples_resource) - endif() - endforeach() -else() - message("Skipping Nexus tests because numpy is not present in python installation") + add_test_labels(ntest_nexus_coverage_all TEST_LABELS) + else() + foreach(TESTFILE IN LISTS NEXUS_TESTLIST) + string(REGEX REPLACE "\.py:.*[0-9]" "" TESTFILE "${TESTFILE}") + string(REPLACE "nexus/tests/test_" "" TESTNAME "${TESTFILE}") + #message("Adding test ntest_nexus_${TESTNAME}") + set(NEXUS_TEST_DIR ${qmcpack_BINARY_DIR}/nexus-test-tmp-dir/test_${TESTNAME}_output) + make_directory(${NEXUS_TEST_DIR}) + add_test(NAME ntest_nexus_${TESTNAME} + COMMAND ${Python3_EXECUTABLE} -m ${NTEST} ${qmcpack_SOURCE_DIR}/nexus/${TESTFILE}.py + -c ${qmcpack_SOURCE_DIR}/nexus/pyproject.toml + --basetemp=${NEXUS_TEST_DIR} + ) + set_tests_properties(ntest_nexus_${TESTNAME} PROPERTIES ENVIRONMENT PYTHONPATH=$ENV{PYTHONPATH}) + set_property( + TEST ntest_nexus_${TESTNAME} + APPEND + PROPERTY LABELS "nexus;deterministic") + set(TEST_LABELS "") + add_test_labels(ntest_nexus_${TESTNAME} TEST_LABELS) + # Use a resource lock to avoid potential race condition in copying example inputs + if(${TESTNAME} MATCHES ".*example.*") + set_tests_properties(ntest_nexus_${TESTNAME} PROPERTIES RESOURCE_LOCK nexus_examples_resource) + endif() + endforeach() + endif() endif() diff --git a/nexus/nexus/tests/__init__.py b/nexus/nexus/tests/__init__.py index badc9c9cf8..afb82da2e2 100644 --- a/nexus/nexus/tests/__init__.py +++ b/nexus/nexus/tests/__init__.py @@ -1,4 +1,197 @@ +from inspect import signature from enum import IntEnum, auto +from pathlib import Path +from copy import deepcopy +import functools +from nexus.nexus_base import nexus_core, nexus_noncore, nexus_core_noncore, nexus_noncore_defaults +from nexus.generic import generic_settings, object_interface +from nexus.pseudopotential import Pseudopotentials +from nexus.simulation import Simulation + +# qmcpack/nexus/nexus/tests/ +TEST_DIR = Path(__file__).resolve().parent + +NEXUS_CORE_KEYS = ( + "local_directory", + "remote_directory", + "mode", + "stages", + "stages_set", + "status", + "sleep", + "file_locations", + "pseudo_dir", + "pseudopotentials", + "runs", + "results", + ) +NEXUS_NONCORE_KEYS = ( + "pseudo_dir", + "pseudopotentials", + ) + +def divert_nexus_core(): + """Store Nexus's core and noncore keys and return them.""" + nexus_core_storage = {} + for key in NEXUS_CORE_KEYS: + nexus_core_storage[key] = nexus_core[key] + nexus_core[key] = deepcopy(nexus_core[key]) + + nexus_noncore_storage = {} + for key in NEXUS_NONCORE_KEYS: + if key in nexus_noncore: + nexus_noncore_storage[key] = nexus_noncore[key] + nexus_noncore[key] = deepcopy(nexus_noncore[key]) + + return nexus_core_storage, nexus_noncore_storage + + +def restore_nexus_core(nexus_core_storage: dict, nexus_noncore_storage: dict): + """Use the keys in ``nexus_core_storage`` and ``nexus_noncore_storage`` to restore state.""" + + for key in NEXUS_CORE_KEYS: + nexus_core[key] = nexus_core_storage.pop(key) + + for key in NEXUS_NONCORE_KEYS: + if key in nexus_noncore_storage: + nexus_noncore[key] = nexus_noncore_storage.pop(key) + elif key in nexus_noncore: + del nexus_noncore[key] + + for key in list(nexus_noncore.keys()): + if key not in nexus_noncore_defaults: + del nexus_noncore[key] + + nexus_core_noncore.pseudopotentials = None + + assert len(nexus_noncore_storage) == 0, "Nexus Core keys have not been properly reset!" + assert len(nexus_core_storage) == 0, "Nexus NonCore keys have not been properly reset!" + + +class FakeLog: + def __init__(self): + self.reset() + + def reset(self): + self.s = "" + + def write(self,s): + self.s += s + + def close(self): + None + + def contents(self): + return self.s + + +def divert_nexus_log(): + """Create a fake logging object to divert Nexus's output.""" + logging_storage = { + 'devlog': generic_settings.devlog, + 'objlog': object_interface._logfile, + } + logfile = FakeLog() + generic_settings.devlog = logfile + object_interface._logfile = logfile + return logfile, logging_storage + + +def restore_nexus_log(logging_storage: dict): + """Restore Nexus's logging to the state stored in ``logging_storage``.""" + generic_settings.devlog = logging_storage.pop('devlog') + object_interface._logfile = logging_storage.pop('objlog') + + +def isolate_nexus_core(test_func = None): + """Isolate changes in ``nexus_core`` for a test function.""" + + needs_tmp_path = "tmp_path" in str(signature(test_func)) + + @functools.wraps(test_func) + def wrap_path(tmp_path): + nexus_core_storage, nexus_noncore_storage = divert_nexus_core() + logfile, logging_storage = divert_nexus_log() + try: + test_func(tmp_path) + test_err = None + except Exception as err: + test_err = err + + restore_nexus_core(nexus_core_storage, nexus_noncore_storage) + restore_nexus_log(logging_storage) + Simulation.clear_all_sims() + if test_err is not None: + raise test_err + + @functools.wraps(test_func) + def wrap(): + nexus_core_storage, nexus_noncore_storage = divert_nexus_core() + logfile, logging_storage = divert_nexus_log() + try: + test_func() + test_err = None + except Exception as err: + test_err = err + + restore_nexus_core(nexus_core_storage, nexus_noncore_storage) + restore_nexus_log(logging_storage) + Simulation.clear_all_sims() + if test_err is not None: + raise test_err + + if needs_tmp_path: + return wrap_path + else: + return wrap + + +def create_pseudo_files( + tmp_dir: Path, + pseudos: list[str], + pseudo_strs: list[str | None] | None = None + ): + """Create pseudopotential files and add them to the global pseudopotentials. + + This function must be called in a function that has been decorated + with ``@isolate_nexus_core(needs_tmp_path=True)``. + + Parameters + ---------- + tmp_dir : Path + Path to the temporary directory of a test. + pseudos : list of str + List of pseudopotential name(s). These are created at the path + ``tmp_dir/pseudopotential/``. + pseudo_strs : list of str or None, optional + Text to write into the pseudopotential file(s). Must have the + same length as ``pseudos``. + """ + + if pseudo_strs is None: + pseudo_strs = [""] * len(pseudos) + elif len(pseudo_strs) != len(pseudos): + raise ValueError( + "Test improperly written!\n" + "Must have pseudo text or `None` for every pseudo file!" + ) + + pseudo_dir = tmp_dir / "pseudopotentials" + pseudo_dir.mkdir(parents=True) + + new_pseudos = [] + for pseudo, text in zip(pseudos, pseudo_strs): + pseudo_file = pseudo_dir / pseudo + pseudo_file.write_text(text) + new_pseudos.append(pseudo_file) + + + pseudopotentials = Pseudopotentials(new_pseudos) + nexus_core.pseudopotentials = pseudopotentials + nexus_noncore.pseudopotentials = pseudopotentials + nexus_core.pseudo_dir = str(pseudo_dir) + nexus_noncore.pseudo_dir = str(pseudo_dir) + class NexusTestOrder(IntEnum): """Test order for Nexus testing. @@ -8,13 +201,10 @@ class NexusTestOrder(IntEnum): going to be indicative of where the actual root problem is. """ - VERSIONS = auto() # 1 - REQUIRED_DEPENDENCIES = auto() # 2 - OPTIONAL_DEPENDENCIES = auto() # etc. - NEXUS_IMPORTS = auto() TESTING = auto() EXECUTE = auto() MEMORY = auto() + UTILITIES = auto() GENERIC_OPERATION = auto() DEVELOPER = auto() UNIT_CONVERTER = auto() diff --git a/nexus/nexus/tests/test_basisset.py b/nexus/nexus/tests/test_basisset.py index 4aa8e3451d..65b716a7a1 100644 --- a/nexus/nexus/tests/test_basisset.py +++ b/nexus/nexus/tests/test_basisset.py @@ -1,54 +1,27 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.BASISSET) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.BASISSET) -from .. import testing -from ..testing import value_eq,object_eq -from ..testing import divert_nexus_log,restore_nexus_log +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import object_eq -associated_files = dict() +TEST_FILES = { + "Fe.aug-cc-pwcv5z-dk.0.bas": TEST_DIR / "test_basisset_files/Fe.aug-cc-pwcv5z-dk.0.bas", + "Fe.aug-cc-pwcv5z-dk.0.gbs": TEST_DIR / "test_basisset_files/Fe.aug-cc-pwcv5z-dk.0.gbs", + "Fe.BFD_VQZ.bas": TEST_DIR / "test_basisset_files/Fe.BFD_VQZ.bas", + "Fe.BFD_VQZ.gbs": TEST_DIR / "test_basisset_files/Fe.BFD_VQZ.gbs", + "Fe.stuttgart_rsc_1997.0.bas": TEST_DIR / "test_basisset_files/Fe.stuttgart_rsc_1997.0.bas", + "Fe.stuttgart_rsc_1997.0.gbs": TEST_DIR / "test_basisset_files/Fe.stuttgart_rsc_1997.0.gbs", + "Fe.stuttgart_rsc_1997_ecp.0.bas": TEST_DIR / "test_basisset_files/Fe.stuttgart_rsc_1997_ecp.0.bas", + "Fe.stuttgart_rsc_1997_ecp.0.gbs": TEST_DIR / "test_basisset_files/Fe.stuttgart_rsc_1997_ecp.0.gbs", + } -def get_filenames(): - filenames = [ - 'Fe.aug-cc-pwcv5z-dk.0.bas', - 'Fe.aug-cc-pwcv5z-dk.0.gbs', - 'Fe.BFD_VQZ.bas', - 'Fe.BFD_VQZ.gbs', - 'Fe.stuttgart_rsc_1997.0.bas', - 'Fe.stuttgart_rsc_1997.0.gbs', - 'Fe.stuttgart_rsc_1997_ecp.0.bas', - 'Fe.stuttgart_rsc_1997_ecp.0.gbs', - ] - return filenames -#end def get_filenames - - -def get_files(): - return testing.collect_unit_test_file_paths('basisset',associated_files) -#end def get_files - - - -def test_files(): - filenames = get_filenames() - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - - -def test_import(): - from .. import basisset - from ..basisset import BasisSets - from ..basisset import process_gaussian_text - from ..basisset import GaussianBasisSet -#end def test_import - +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_basissets(): @@ -61,31 +34,24 @@ def test_basissets(): BasisFile() gamessBasisFile() - filenames = get_filenames() - files = get_files() - f = [files[fn] for fn in filenames] - - # standard initialization - divert_nexus_log() - bf = BasisFile(f[1]) - gbf = gamessBasisFile(f[0]) - bs = BasisSets(f[2:]+[bf,gbf]) - restore_nexus_log() - - assert(bf.element=='Fe') - assert(bf.filename=='Fe.aug-cc-pwcv5z-dk.0.gbs') - - assert(gbf.element=='Fe') - assert(gbf.filename=='Fe.aug-cc-pwcv5z-dk.0.bas') - assert(gbf.text.startswith('IRON')) - assert(gbf.text.endswith('1 1.3776500 1.0000000')) - assert(len(gbf.text.strip())==21135) - - for fn in filenames: - assert(fn in bs) - assert(isinstance(bs[fn],BasisFile)) - if fn.endswith('.bas'): - assert(isinstance(bs[fn],gamessBasisFile)) + basis_file = BasisFile(TEST_FILES["Fe.aug-cc-pwcv5z-dk.0.gbs"]) + gamess_basis_file = gamessBasisFile(TEST_FILES["Fe.aug-cc-pwcv5z-dk.0.bas"]) + basis_sets = BasisSets(list(TEST_FILES.values())[2:]+[basis_file,gamess_basis_file]) + + assert(basis_file.element=='Fe') + assert(basis_file.filename=='Fe.aug-cc-pwcv5z-dk.0.gbs') + + assert(gamess_basis_file.element=='Fe') + assert(gamess_basis_file.filename=='Fe.aug-cc-pwcv5z-dk.0.bas') + assert(gamess_basis_file.text.startswith('IRON')) + assert(gamess_basis_file.text.endswith('1 1.3776500 1.0000000')) + assert(len(gamess_basis_file.text.strip())==21135) + + for fn in TEST_FILES.values(): + assert(fn.name in basis_sets) + assert(isinstance(basis_sets[fn.name],BasisFile)) + if fn.suffix == '.bas': + assert(isinstance(basis_sets[fn.name],gamessBasisFile)) #end if #end for #end def test_basissets @@ -95,10 +61,7 @@ def test_basissets(): def test_process_gaussian_text(): from ..basisset import process_gaussian_text - filenames = get_filenames() - files = get_files() - - bs_ref = { + basis_refs = { 'Fe.aug-cc-pwcv5z-dk.0.bas' : 503, 'Fe.aug-cc-pwcv5z-dk.0.gbs' : 503, 'Fe.BFD_VQZ.bas' : 132, @@ -108,7 +71,7 @@ def test_process_gaussian_text(): } - pp_ref = { + pseudo_refs = { 'Fe.BFD_VQZ.bas' : ( 9, 132 ), 'Fe.BFD_VQZ.gbs' : ( 13, 132 ), 'Fe.stuttgart_rsc_1997.0.bas' : ( 13, 38 ), @@ -117,35 +80,31 @@ def test_process_gaussian_text(): 'Fe.stuttgart_rsc_1997_ecp.0.gbs' : ( 17, None ), } - for fn in filenames: + for file in TEST_FILES.values(): - if fn.endswith('.bas'): + if file.suffix == '.bas': format = 'gamess' - elif fn.endswith('.gbs'): + elif file.suffix == '.gbs': format = 'gaussian' else: format = None #end if - f = open(files[fn],'r') - text = f.read() - f.close() + file_text = file.read_text() - bs = process_gaussian_text(text,format,pp=False) + basis_set = process_gaussian_text(file_text,format,pp=False) - if fn in bs_ref: - assert(len(bs)==bs_ref[fn]) + if file.name in basis_refs: + assert(len(basis_set)==basis_refs[file.name]) #end if - pp,bs = process_gaussian_text(text,format) + pseudo, basis_set = process_gaussian_text(file_text,format) - if fn in pp_ref: - ppr,bsr = pp_ref[fn] - assert(len(pp)==ppr) - if bsr is None: - assert(bs is None) - else: - assert(len(bs)==bsr) + if file.name in pseudo_refs: + pseudo_ref, basis_ref = pseudo_refs[file.name] + assert(len(pseudo)==pseudo_ref) + if basis_ref is not None: + assert(len(basis_set)==basis_ref) #end if #end if #end for @@ -157,9 +116,6 @@ def test_process_gaussian_text(): def test_gaussianbasisset(): from ..basisset import GaussianBasisSet - filenames = get_filenames() - files = get_files() - GaussianBasisSet() ref = { @@ -171,21 +127,20 @@ def test_gaussianbasisset(): 'Fe.stuttgart_rsc_1997.0.gbs' : 15, } - gbs = dict() - for fn in filenames: - if 'ecp' not in fn: - if fn.endswith('.bas'): + for file in TEST_FILES.values(): + if 'ecp' not in file.name: + if file.suffix == '.bas': format = 'gamess' - elif fn.endswith('.gbs'): + elif file.suffix == '.gbs': format = 'gaussian' else: format = None #end if - bs = GaussianBasisSet(files[fn],format) + bs = GaussianBasisSet(file,format) assert(bs.name=='Fe') - assert(len(bs.basis)==ref[fn]) + assert(len(bs.basis)==ref[file.name]) text = bs.write(format=format) text = 'header line\n'+text @@ -196,4 +151,3 @@ def test_gaussianbasisset(): #end if #end for #end def test_gaussianbasisset - diff --git a/nexus/nexus/tests/test_bundle.py b/nexus/nexus/tests/test_bundle.py index 08e0166cb8..4ff7ee1dea 100644 --- a/nexus/nexus/tests/test_bundle.py +++ b/nexus/nexus/tests/test_bundle.py @@ -1,19 +1,13 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.BUNDLE) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.BUNDLE) + +from ..generic import generic_settings +generic_settings.raise_error = True from .. import testing from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq - - -def test_import(): - from ..bundle import bundle - from ..bundle import SimulationBundle -#end def test_import +from ..testing import object_eq diff --git a/nexus/nexus/tests/test_developer.py b/nexus/nexus/tests/test_developer.py index 96b46137b4..8a3e25909d 100644 --- a/nexus/nexus/tests/test_developer.py +++ b/nexus/nexus/tests/test_developer.py @@ -1,21 +1,12 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.DEVELOPER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.DEVELOPER) +from ..generic import generic_settings +generic_settings.raise_error = True -from ..testing import failed,FailedTest -def test_import(): - from ..developer import log,error,warn - from ..developer import ci,interact - from ..developer import DevBase - from ..developer import Void - from ..developer import unavailable,available - from ..developer import valid_variable_name -#end def test_import +from ..testing import failed,FailedTest diff --git a/nexus/nexus/tests/test_execute.py b/nexus/nexus/tests/test_execute.py index 5d1d807289..9ce74d5418 100644 --- a/nexus/nexus/tests/test_execute.py +++ b/nexus/nexus/tests/test_execute.py @@ -1,15 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.EXECUTE) -except ImportError: - pass - - -def test_import(): - from ..execute import execute -#end def test_import +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.EXECUTE) +from ..generic import generic_settings +generic_settings.raise_error = True def test_execute(): diff --git a/nexus/nexus/tests/test_fileio.py b/nexus/nexus/tests/test_fileio.py index 2f76f1dff5..6b0755ecde 100644 --- a/nexus/nexus/tests/test_fileio.py +++ b/nexus/nexus/tests/test_fileio.py @@ -1,56 +1,35 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.FILEIO) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.FILEIO) -from .. import testing -from ..testing import value_eq,object_eq +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import value_eq, object_eq +from .. import numpy_extensions as npe -associated_files = dict() -def get_files(): - return testing.collect_unit_test_file_paths('fileio',associated_files) -#end def get_files - - - -def test_files(): - filenames = [ - 'scf.in', - 'VO2_R_48.xsf', - 'VO2_R_48.POSCAR', - 'VO2_R_48_dens.xsf', - 'VO2_R_48_dens.CHGCAR', - ] - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - - -def test_import(): - from .. import fileio - from ..fileio import TextFile - from ..fileio import XsfFile - from ..fileio import PoscarFile - from ..fileio import ChgcarFile -#end def test_import +TEST_FILES = { + "scf.in": TEST_DIR / "test_fileio_files/scf.in", + "VO2_R_48_dens.CHGCAR": TEST_DIR / "test_fileio_files/VO2_R_48_dens.CHGCAR", + "VO2_R_48_dens.xsf": TEST_DIR / "test_fileio_files/VO2_R_48_dens.xsf", + "VO2_R_48.POSCAR": TEST_DIR / "test_fileio_files/VO2_R_48.POSCAR", + "VO2_R_48.xsf": TEST_DIR / "test_fileio_files/VO2_R_48.xsf", + } +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_textfile(): from ..fileio import TextFile - files = get_files() - # test empty initialization empty = TextFile() # test read - f = TextFile(files['scf.in']) + f = TextFile(TEST_FILES["scf.in"]) assert(len(f.read())==1225) assert(len(f.lines())==55) @@ -71,17 +50,10 @@ def test_textfile(): #end def test_textfile - - -def test_xsffile(): - import os +def test_xsffile(tmp_path): import numpy as np from ..fileio import XsfFile - tpath = testing.setup_unit_test_output_directory('fileio','test_xsffile') - - files = get_files() - # test empty initialization empty = XsfFile() assert(not empty.is_valid()) @@ -153,40 +125,33 @@ def test_xsffile(): assert(ref.is_valid()) # test read - f = XsfFile(files['VO2_R_48.xsf']) + f = XsfFile(TEST_FILES['VO2_R_48.xsf']) assert(f.is_valid()) assert(object_eq(f,ref)) # test write - outfile = os.path.join(tpath,'test.xsf') + outfile = tmp_path / "test.xsf" f.write(outfile) f2 = XsfFile(outfile) assert(f2.is_valid()) assert(object_eq(f2,ref)) - #end def test_xsffile - -def test_xsffile_density(): - import os +def test_xsffile_density(tmp_path): import numpy as np from ..fileio import XsfFile - tpath = testing.setup_unit_test_output_directory('fileio','test_xsffile_density') - - files = get_files() - - ref = XsfFile(files['VO2_R_48.xsf']) + ref = XsfFile(TEST_FILES['VO2_R_48.xsf']) grid = 3,5,7 dens = 0.01*np.arange(np.prod(grid),dtype=float) - dens.shape=grid + npe.reshape_inplace(dens, grid) ref.add_density(ref.primvec,dens,add_ghost=True) assert(ref.is_valid()) - f = XsfFile(files['VO2_R_48_dens.xsf']) + f = XsfFile(TEST_FILES['VO2_R_48_dens.xsf']) assert(f.is_valid()) assert(object_eq(f,ref)) @@ -194,7 +159,7 @@ def test_xsffile_density(): assert(isinstance(d,np.ndarray)) assert(d.shape==(4,6,8)) - outfile = os.path.join(tpath,'test_density.xsf') + outfile = tmp_path / "test_density.xsf" f.write(outfile) f2 = XsfFile(outfile) assert(f2.is_valid()) @@ -203,15 +168,10 @@ def test_xsffile_density(): -def test_poscar_file(): - import os +def test_poscar_file(tmp_path): import numpy as np from ..fileio import PoscarFile - tpath = testing.setup_unit_test_output_directory('fileio','test_poscarfile') - - files = get_files() - # test empty initialization empty = PoscarFile() assert(not empty.is_valid()) @@ -285,12 +245,12 @@ def test_poscar_file(): ) # test read - f = PoscarFile(files['VO2_R_48.POSCAR']) + f = PoscarFile(TEST_FILES['VO2_R_48.POSCAR']) assert(f.is_valid()) assert(object_eq(f,ref)) # test write - outfile = os.path.join(tpath,'test.POSCAR') + outfile = tmp_path / "test.POSCAR" f.write(outfile) f2 = PoscarFile(outfile) assert(f2.is_valid()) @@ -298,7 +258,7 @@ def test_poscar_file(): # test incorporate xsf from ..fileio import XsfFile - x = XsfFile(files['VO2_R_48.xsf']) + x = XsfFile(TEST_FILES['VO2_R_48.xsf']) f = PoscarFile() f.incorporate_xsf(x) assert(f.is_valid()) @@ -307,22 +267,17 @@ def test_poscar_file(): -def test_chgcar_file(): - import os +def test_chgcar_file(tmp_path): from ..fileio import XsfFile from ..fileio import PoscarFile from ..fileio import ChgcarFile - tpath = testing.setup_unit_test_output_directory('fileio','test_chgcarfile') - - files = get_files() - empty = ChgcarFile() assert(not empty.is_valid()) # get reference poscar and xsf files - p = PoscarFile(files['VO2_R_48.POSCAR']) - x = XsfFile(files['VO2_R_48_dens.xsf']) + p = PoscarFile(TEST_FILES['VO2_R_48.POSCAR']) + x = XsfFile(TEST_FILES['VO2_R_48_dens.xsf']) # create and test reference chgcar file ref = ChgcarFile() @@ -331,12 +286,12 @@ def test_chgcar_file(): assert(object_eq(ref.poscar,p)) # test read - f = ChgcarFile(files['VO2_R_48_dens.CHGCAR']) + f = ChgcarFile(TEST_FILES['VO2_R_48_dens.CHGCAR']) assert(f.is_valid()) assert(object_eq(f,ref)) # test write - outfile = os.path.join(tpath,'test.CHGCAR') + outfile = tmp_path / "test.CHGCAR" f.write(outfile) f2 = ChgcarFile(outfile) assert(f2.is_valid()) diff --git a/nexus/nexus/tests/test_gamess_analyzer.py b/nexus/nexus/tests/test_gamess_analyzer.py index 5483914d61..bdc3eb855b 100644 --- a/nexus/nexus/tests/test_gamess_analyzer.py +++ b/nexus/nexus/tests/test_gamess_analyzer.py @@ -1,17 +1,20 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.GAMESS_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.GAMESS_ANALYZER) -from .. import testing -from ..testing import value_eq,object_eq,text_eq +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import object_eq -def test_import(): - from ..gamess_analyzer import GamessAnalyzer -#end def test_import +TEST_FILES = { + "gms.inp": TEST_DIR / "test_gamess_analyzer_files/gms.inp", + "gms.out": TEST_DIR / "test_gamess_analyzer_files/gms.out", + } + +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_empty_init(): @@ -23,21 +26,12 @@ def test_empty_init(): def test_analyze(): - import os - from numpy import array,ndarray + from numpy import array from ..developer import obj from ..gamess_analyzer import GamessAnalyzer - tpath = testing.setup_unit_test_output_directory( - test = 'gamess_analyzer', - subtest = 'test_analyze', - file_sets = ['gms.inp','gms.out'], - ) - - outpath = os.path.join(tpath,'gms.inp') - # no analysis - ga = GamessAnalyzer(outpath) + ga = GamessAnalyzer(TEST_FILES["gms.inp"]) del ga.info.input del ga.info.path @@ -139,7 +133,7 @@ def test_analyze(): # full analysis - ga = GamessAnalyzer(outpath,analyze=True) + ga = GamessAnalyzer(TEST_FILES["gms.out"],analyze=True) del ga.info.input del ga.info.path diff --git a/nexus/nexus/tests/test_gamess_input.py b/nexus/nexus/tests/test_gamess_input.py index fef2e55e41..dbde7ef970 100644 --- a/nexus/nexus/tests/test_gamess_input.py +++ b/nexus/nexus/tests/test_gamess_input.py @@ -1,22 +1,26 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.GAMESS_INPUT) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.GAMESS_INPUT) -from .. import testing -from ..testing import divert_nexus,restore_nexus -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import value_eq,object_eq +from ..generic import generic_settings +generic_settings.raise_error = True +import shutil +from . import isolate_nexus_core, TEST_DIR +from nexus.nexus_base import nexus_core +from ..testing import object_eq -associated_files = dict() -def get_files(): - return testing.collect_unit_test_file_paths('gamess_input',associated_files) -#end def get_files +TEST_FILES = { + "rhf.inp": TEST_DIR / "test_gamess_input_files/rhf.inp", + "cisd.inp": TEST_DIR / "test_gamess_input_files/cisd.inp", + "cas.inp": TEST_DIR / "test_gamess_input_files/cas.inp", + "H.BFD_V5Z_ANO.gms": TEST_DIR / "test_gamess_input_files/H.BFD_V5Z_ANO.gms", + "O.BFD_V5Z.gms": TEST_DIR / "test_gamess_input_files/O.BFD_V5Z.gms", + } +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def make_serial_reference(gi): @@ -273,36 +277,11 @@ def check_vs_serial_reference(gi,name): assert(object_eq(sg,sr)) #end def check_vs_serial_reference - - -def test_files(): - filenames = [ - 'rhf.inp', - 'cisd.inp', - 'cas.inp', - 'H.BFD_V5Z_ANO.gms', - 'O.BFD_V5Z.gms', - ] - files = get_files() - assert(set(filenames)==set(files.keys())) -#end def test_files - - - -def test_import(): - from ..gamess_input import GamessInput,generate_gamess_input -#end def test_import - - - +@isolate_nexus_core def test_keyspec_groups(): from ..gamess_input import check_keyspec_groups - divert_nexus_log() - check_keyspec_groups() - - restore_nexus_log() #end def test_keyspec_groups @@ -322,34 +301,26 @@ def test_empty_init(): def test_read(): from ..gamess_input import GamessInput - - files = get_files() input_files = ['rhf.inp','cisd.inp','cas.inp'] for infile in input_files: - gi_read = GamessInput(files[infile]) + gi_read = GamessInput(TEST_FILES[infile]) check_vs_serial_reference(gi_read,infile) #end for - #end def test_read -def test_write(): - import os +def test_write(tmp_path): from ..gamess_input import GamessInput - tpath = testing.setup_unit_test_output_directory('gamess_input','test_write') - - files = get_files() - input_files = ['rhf.inp','cisd.inp','cas.inp'] for infile in input_files: - write_file = os.path.join(tpath,infile) + write_file = tmp_path / infile - gi_read = GamessInput(files[infile]) + gi_read = GamessInput(TEST_FILES[infile]) gi_read.write(write_file) @@ -357,31 +328,32 @@ def test_write(): check_vs_serial_reference(gi_write,infile) #end for - #end def test_write - -def test_generate(): - import os +@isolate_nexus_core +def test_generate(tmp_path): from ..developer import obj from ..nexus_base import nexus_noncore from ..pseudopotential import Pseudopotentials from ..physical_system import generate_physical_system from ..gamess_input import generate_gamess_input - - ppfiles = ['H.BFD_V5Z_ANO.gms','O.BFD_V5Z.gms'] - - tpath = testing.setup_unit_test_output_directory( - test = 'gamess_input', - subtest = 'test_generate', - divert = True, - file_sets = { - 'pseudopotentials':ppfiles - } - ) - ppfiles_full = [os.path.join(tpath,'pseudopotentials',f) for f in ppfiles] + ppfiles = ["H.BFD_V5Z_ANO.gms","O.BFD_V5Z.gms"] + pp_dir = tmp_path / "pseudopotentials" + pp_dir.mkdir() + + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + ppfiles_full = [] + for file in ppfiles: + pp = TEST_FILES[file] + pp_copied = shutil.copy( + src=pp, + dst=pp_dir / file, + ) + ppfiles_full.append(str(pp_copied)) nexus_noncore.pseudopotentials = Pseudopotentials(ppfiles_full) @@ -481,8 +453,6 @@ def test_generate(): gi = generate_gamess_input(**inputs[infile]) check_vs_serial_reference(gi,infile) #end for - - restore_nexus() #end def test_generate diff --git a/nexus/nexus/tests/test_gamess_simulation.py b/nexus/nexus/tests/test_gamess_simulation.py index ca8b6b02c7..db266a9bf6 100644 --- a/nexus/nexus/tests/test_gamess_simulation.py +++ b/nexus/nexus/tests/test_gamess_simulation.py @@ -1,14 +1,15 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.GAMESS_SIMULATION) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.GAMESS_SIMULATION) +from ..generic import generic_settings +generic_settings.raise_error = True + +from pathlib import Path +from . import isolate_nexus_core from .. import testing -from ..testing import divert_nexus,restore_nexus from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq +from ..testing import object_eq def clear_all_sims(): @@ -23,16 +24,14 @@ def clear_all_sims(): def get_gamess_sim(type='rhf'): from ..machines import job from ..gamess import Gamess,generate_gamess,GamessInput - from .test_gamess_input import get_files + from .test_gamess_input import TEST_FILES sim = None Gamess.ericfmt = '' - files = get_files() - if type=='rhf': - gi_input = GamessInput(files['rhf.inp']) + gi_input = GamessInput(TEST_FILES['rhf.inp']) sim = generate_gamess( identifier = 'rhf', @@ -52,12 +51,6 @@ def get_gamess_sim(type='rhf'): -def test_import(): - from ..gamess import Gamess,generate_gamess -#end def test_import - - - def test_minimal_init(): from ..machines import job from ..gamess import Gamess,generate_gamess @@ -76,7 +69,6 @@ def test_minimal_init(): def test_check_result(): - tpath = testing.setup_unit_test_output_directory('gamess_simulation','test_check_result') sim = get_gamess_sim('rhf') @@ -87,27 +79,25 @@ def test_check_result(): #end def test_check_result - -def test_get_result(): - import os +@isolate_nexus_core +def test_get_result(tmp_path): from ..developer import obj, NexusError from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('gamess_simulation','test_get_result',divert=True) - + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] nexus_core.runs = '' sim = get_gamess_sim('rhf') - assert(sim.locdir.rstrip('/')==os.path.join(tpath,'rhf').rstrip('/')) + assert(Path(sim.locdir).resolve()==tmp_path / 'rhf') sim.create_directories() sim.write_inputs() - if not os.path.exists(sim.imresdir): - os.makedirs(sim.imresdir) - #end if + Path(sim.imresdir).resolve().mkdir(exist_ok=True) analyzer = sim.analyzer_type(sim) - analyzer.save(os.path.join(sim.imresdir,sim.analyzer_image)) + analyzer.save(Path(sim.imresdir).resolve() / sim.analyzer_image) try: sim.get_result('unknown',None) @@ -131,22 +121,19 @@ def test_get_result(): vec = None, ) - result.location = result.location.replace(tpath,'').lstrip('/') - result.outfile = result.outfile.replace(tpath,'').lstrip('/') + result.location = result.location.replace(str(tmp_path),'').lstrip('/') + result.outfile = result.outfile.replace(str(tmp_path),'').lstrip('/') assert(object_eq(result,result_ref)) clear_all_sims() - restore_nexus() #end def test_get_result def test_incorporate_result(): - import os - from ..developer import NexusError, obj - tpath = testing.setup_unit_test_output_directory('gamess_simulation','test_incorporate_result') + from ..developer import NexusError, obj sim = get_gamess_sim('rhf') @@ -183,19 +170,18 @@ def test_incorporate_result(): #end def test_incorporate_result - -def test_check_sim_status(): - import os - from ..developer import NexusError, obj +@isolate_nexus_core +def test_check_sim_status(tmp_path): from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('gamess_simulation','test_check_sim_status',divert=True) - + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] nexus_core.runs = '' sim = get_gamess_sim('rhf') - assert(sim.locdir.rstrip('/')==os.path.join(tpath,'rhf').rstrip('/')) + assert(Path(sim.locdir).resolve()==tmp_path / 'rhf') assert(not sim.finished) assert(not sim.failed) @@ -210,12 +196,10 @@ def test_check_sim_status(): #end try sim.create_directories() - outfile = os.path.join(sim.locdir,sim.outfile) + outfile = Path(sim.locdir).resolve() / sim.outfile outfile_text = 'EXECUTION OF GAMESS TERMINATED NORMALLY' - out = open(outfile,'w') - out.write(outfile_text) - out.close() - assert(outfile_text in open(outfile,'r').read()) + outfile.write_text(outfile_text) + assert(outfile_text in outfile.read_text()) sim.check_sim_status() @@ -223,5 +207,4 @@ def test_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_check_sim_status diff --git a/nexus/nexus/tests/test_generic.py b/nexus/nexus/tests/test_generic.py index 5da4edc37b..9064c28a18 100644 --- a/nexus/nexus/tests/test_generic.py +++ b/nexus/nexus/tests/test_generic.py @@ -1,23 +1,29 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.GENERIC_OPERATION) -except ImportError: - pass - -from .. import testing -from ..testing import failed,FailedTest -from ..testing import divert_nexus_log,restore_nexus_log,FakeLog -from ..testing import value_eq,object_eq,object_neq +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.GENERIC_OPERATION) +from ..generic import generic_settings +generic_settings.raise_error = True +from pathlib import Path +from . import isolate_nexus_core, FakeLog +from ..testing import failed,FailedTest +from ..testing import object_eq,object_neq +from ..generic import obj +from ..generic import warn, NexusDevWarning, NexusUserWarning, nxs_deprecate + +TEST_FILES = { + "old_nxs_pwscf_input.p": Path(__file__+"/../test_generic_files/old_nxs_pwscf_input.p").resolve(), + "old_nxs_sim.p": Path(__file__+"/../test_generic_files/old_nxs_sim.p").resolve(), + "old_nxs_pwscf_input_numpy_1.p": Path(__file__+"/../test_generic_files/old_nxs_pwscf_input_numpy_1.p").resolve(), + "old_nxs_sim_numpy_1.p": Path(__file__+"/../test_generic_files/old_nxs_sim_numpy_1.p").resolve(), + } + +@isolate_nexus_core def test_logging(): - from ..generic import log,message,warn,error + from ..generic import log,error from ..generic import generic_settings,NexusError - # send messages to object rather than stdout - divert_nexus_log() - logfile = generic_settings.devlog # test log @@ -58,25 +64,7 @@ def test_logging(): log(s2,logfile=logfile2) assert(logfile.s=='') assert(logfile2.s==s2+'\n') - - # test warn - logfile.reset() - s = 'this is a warning' - warn(s) - so = ''' - warning: - this is a warning -''' - assert(logfile.s==so) - logfile.reset() - s = 'this is a warning' - warn(s,header='Special') - so = ''' - Special warning: - this is a warning -''' - assert(logfile.s==so) # test error # in testing environment, should raise an error @@ -111,22 +99,17 @@ def test_logging(): except Exception as e: failed(str(e)) #end try - - restore_nexus_log() - #end def test_logging - -def test_intrinsics(): +@isolate_nexus_core +def test_intrinsics(tmp_path): # test object_interface functions import os from ..generic import obj,object_interface from ..generic import generic_settings,NexusError from numpy import array,bool_ - tpath = testing.setup_unit_test_output_directory('generic','test_intrinsics') - # test object set/get # make a simple object o = obj() @@ -289,7 +272,7 @@ def test_intrinsics(): assert('a' not in o2) # test save/load - save_file = os.path.join(tpath,'o.p') + save_file = tmp_path / "o.p" o.save(save_file) o2 = obj() o2.load(save_file) @@ -360,8 +343,7 @@ class objint(object_interface): os.remove('log.out') assert(so==s) - # send messages to object rather than stdout - divert_nexus_log() + logfile = object_interface._logfile # simple message @@ -405,25 +387,6 @@ class DerivedObj(obj): o.log(s2,logfile=logfile2) assert(logfile.s=='') assert(logfile2.s==s2+'\n') - - - # test warn - logfile.reset() - s = 'this is a warning' - o.warn(s) - so = ''' - DerivedObj warning: - this is a warning -''' - assert(logfile.s==so) - logfile.reset() - s = 'this is a warning' - o.warn(s,header='Special') - so = ''' - Special warning: - this is a warning -''' - assert(logfile.s==so) # test error # in testing environment, should raise an error @@ -465,17 +428,12 @@ class DerivedObj(obj): except Exception as e: failed(str(e)) #end try - - # restore logging function - restore_nexus_log() - #end def test_intrinsics - def test_extensions(): # test obj functions - from ..generic import obj,NexusError + from ..generic import NexusError # make a simple object o = obj( @@ -1128,6 +1086,159 @@ class DerivedObj(obj): #end for o2 = o.serial() assert(object_eq(o2,oref)) - #end def test_extensions + +def test_old_nexus_unpickle(): + import numpy as np + + sim_obj = obj() + if np.lib.NumpyVersion(np.__version__) >= '2.0.0b1': + sim_obj.load(TEST_FILES["old_nxs_sim.p"]) + else: + sim_obj.load(TEST_FILES["old_nxs_sim_numpy_1.p"]) + + assert(sim_obj.analyzed is True) + assert(sim_obj.analyzer_image == "analyzer.p") + assert(sim_obj.app_name == "pw.x") + assert(set(sim_obj.app_props) == set(["serial", "mpi"])) + assert(sim_obj.block is False) + assert(sim_obj.block_subcascade is False) + assert(sim_obj.errfile == "relax.err") + assert(sim_obj.failed is False) + assert(sim_obj.files == {"Ge.pbe-kjpaw.UPF", "relax.in"}) + assert(sim_obj.finished is True) + assert(sim_obj.got_output is True) + assert(sim_obj.identifier == "relax") + assert(sim_obj.image_dir == "sim_relax") + assert(sim_obj.imlocdir == "./runs/relax/kgrid_111/sim_relax") + assert(sim_obj.imremdir == "./runs/relax/kgrid_111/sim_relax") + assert(sim_obj.imresdir == "./runs/relax/kgrid_111/sim_relax") + assert(sim_obj.infile == "relax.in") + assert(sim_obj.input_image == "input.p") + assert(sim_obj.locdir == "./runs/relax/kgrid_111") + assert(sim_obj.outfile == "relax.out") + assert(sim_obj.outputs is None) + assert(sim_obj.path == "relax/kgrid_111") + assert(sim_obj.process_id == 1) + assert(sim_obj.remdir == "./runs/relax/kgrid_111") + assert(sim_obj.resdir == "./runs/relax/kgrid_111") + assert(sim_obj.sent_files is True) + assert(sim_obj.setup is True) + assert(sim_obj.sim_image == "sim.p") + assert(sim_obj.subcascade_finished is False) + assert(sim_obj.submitted is True) + + + ref_atomic_positions_atoms = [ + "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", + "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", + ] + + ref_atomic_positions_positions = np.array([ + [ 5.34792496, 5.34792496, 5.34792496], + [ 0. , 0. , 0. ], + [ 2.67396248, 2.67396248, 2.67396248], + [ 5.34792496, 5.34792496, 0. ], + [ 8.02188743, 8.02188743, 2.67396248], + [ 0. , 5.34792496, 5.34792496], + [ 2.67396248, 8.02188743, 8.02188743], + [ 5.34792496, 10.69584991, 5.34792496], + [ 8.02188743, 13.36981239, 8.02188743], + [ 5.34792496, 0. , 5.34792496], + [ 8.02188743, 2.67396248, 8.02188743], + [10.69584991, 5.34792496, 5.34792496], + [13.36981239, 8.02188743, 8.02188743], + [ 5.34792496, 5.34792496, 10.69584991], + [ 8.02188743, 8.02188743, 13.36981239], + [10.69584991, 10.69584991, 10.69584991], + [13.36981239, 13.36981239, 13.36981239], + ], dtype=np.float64) + + ref_cell_parameters_vectors = np.array([ + [10.69584991, 10.69584991, 0. ], + [ 0. , 10.69584991, 10.69584991], + [10.69584991, 0. , 10.69584991], + ], dtype=np.float64) + + inp_obj = obj() + if np.lib.NumpyVersion(np.__version__) >= '2.0.0b1': + inp_obj.load(TEST_FILES["old_nxs_pwscf_input.p"]) + else: + inp_obj.load(TEST_FILES["old_nxs_pwscf_input_numpy_1.p"]) + + assert(inp_obj.atomic_positions.atoms == ref_atomic_positions_atoms) + np.testing.assert_allclose(inp_obj.atomic_positions.positions, ref_atomic_positions_positions, rtol=1e-7) + assert(inp_obj.atomic_positions.specifier == "bohr") + + assert(inp_obj.atomic_species.atoms == ["Ge"]) + assert(inp_obj.atomic_species.specifier == "") + np.testing.assert_allclose(inp_obj.atomic_species.masses.Ge, 72.61, rtol=1e-7) + assert(inp_obj.atomic_species.pseudopotentials.Ge == "Ge.pbe-kjpaw.UPF") + + assert(inp_obj.cell_parameters.specifier == "bohr") + np.testing.assert_allclose(inp_obj.cell_parameters.vectors, ref_cell_parameters_vectors, rtol=1e-7) + + assert(inp_obj.control.calculation == "relax") + assert(inp_obj.control.disk_io == "low") + assert(inp_obj.control.outdir == "pwscf_output") + assert(inp_obj.control.prefix == "pwscf") + assert(inp_obj.control.pseudo_dir == "./") + assert(inp_obj.control.restart_mode == "from_scratch") + assert(inp_obj.control.verbosity == "high") + assert(inp_obj.control.wf_collect == False) + + np.testing.assert_allclose(inp_obj.electrons.conv_thr, 1e-06, rtol=1e-7) + assert(inp_obj.electrons.diagonalization == "david") + assert(inp_obj.electrons.electron_maxstep == 1000) + np.testing.assert_allclose(inp_obj.electrons.mixing_beta, 0.7, rtol=1e-7) + assert(inp_obj.electrons.mixing_mode == "plain") + + assert(inp_obj.ions.ion_dynamics == "bfgs") + assert(inp_obj.ions.pot_extrapolation == "second_order") + assert(inp_obj.ions.upscale == 100) + assert(inp_obj.ions.wfc_extrapolation == "second_order") + + assert(inp_obj.k_points.grid == (1, 1, 1)) + assert(inp_obj.k_points.shift == (1, 1, 1)) + assert(inp_obj.k_points.specifier == "automatic") + + np.testing.assert_allclose(inp_obj.system.degauss, 0.0001, rtol=1e-7) + assert(inp_obj.system.ecutrho == 200) + assert(inp_obj.system.ecutwfc == 50) + assert(inp_obj.system.ibrav == 0) + assert(inp_obj.system.input_dft == "pbe") + assert(inp_obj.system.nat == 17) + assert(inp_obj.system.nosym == True) + assert(inp_obj.system.ntyp == 1) + assert(inp_obj.system.occupations == "smearing") + assert(inp_obj.system.smearing == "fermi-dirac") + assert(inp_obj.system.tot_charge == 0) +#end def test_old_nexus_unpickle + + +@isolate_nexus_core +def test_warn(): + with pytest.warns(NexusUserWarning, match="This is a test warning"): + warn("This is a test warning", warn_type="user") + + with pytest.warns(NexusDevWarning, match="This is a developer warning"): + warn("This is a developer warning", warn_type="dev") + + with pytest.warns(NexusUserWarning, match="This is a warning from inside obj"): + obj().warn("This is a warning from inside obj") +#end def test_warn + + +@isolate_nexus_core +def test_nxs_deprecate(): + + @nxs_deprecate(since="2.3.9", replacement="Some other function") + def deprecated_function(): + pass + + with pytest.warns( + DeprecationWarning, + match="deprecated_function is deprecated as of Nexus version 2.3.9, and will be removed in a future update." + ): + deprecated_function() diff --git a/nexus/nexus/tests/test_generic_files/old_nxs_pwscf_input.p b/nexus/nexus/tests/test_generic_files/old_nxs_pwscf_input.p new file mode 100644 index 0000000000..31f7483fc2 Binary files /dev/null and b/nexus/nexus/tests/test_generic_files/old_nxs_pwscf_input.p differ diff --git a/nexus/nexus/tests/test_generic_files/old_nxs_pwscf_input_numpy_1.p b/nexus/nexus/tests/test_generic_files/old_nxs_pwscf_input_numpy_1.p new file mode 100644 index 0000000000..cf3dd998f9 Binary files /dev/null and b/nexus/nexus/tests/test_generic_files/old_nxs_pwscf_input_numpy_1.p differ diff --git a/nexus/nexus/tests/test_generic_files/old_nxs_sim.p b/nexus/nexus/tests/test_generic_files/old_nxs_sim.p new file mode 100644 index 0000000000..e8072c6f71 Binary files /dev/null and b/nexus/nexus/tests/test_generic_files/old_nxs_sim.p differ diff --git a/nexus/nexus/tests/test_generic_files/old_nxs_sim_numpy_1.p b/nexus/nexus/tests/test_generic_files/old_nxs_sim_numpy_1.p new file mode 100644 index 0000000000..016bb0b7d8 Binary files /dev/null and b/nexus/nexus/tests/test_generic_files/old_nxs_sim_numpy_1.p differ diff --git a/nexus/nexus/tests/test_grid_functions.py b/nexus/nexus/tests/test_grid_functions.py index a7b2e4a663..7930c1becd 100644 --- a/nexus/nexus/tests/test_grid_functions.py +++ b/nexus/nexus/tests/test_grid_functions.py @@ -1,16 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.GRID_FUNCTIONS) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.GRID_FUNCTIONS) - -def test_imports(): - import numpy - from .. import testing - from .. import grid_functions -#end def test_imports +from ..generic import generic_settings +generic_settings.raise_error = True def test_coord_conversion(): @@ -498,7 +491,7 @@ def get_props(): def test_grid_initialization(): import numpy as np - from ..testing import object_eq,value_eq + from ..testing import value_eq from ..grid_functions import Grid,StructuredGrid,StructuredGridWithAxes from ..grid_functions import ParallelotopeGrid from ..grid_functions import SpheroidGrid @@ -660,7 +653,6 @@ def test_grid_reset(): def test_grid_set_operations(): import numpy as np - from ..developer import obj from ..testing import value_eq from .. import numpy_extensions as npe @@ -1028,7 +1020,7 @@ def shift_and_test_inside(g,p,upoints,d,sign): def test_grid_project(): import numpy as np - from ..testing import value_eq,object_eq + from ..testing import object_eq from .. import numpy_extensions as npe def make_1d(x): @@ -1312,9 +1304,6 @@ def test_grid_function_initialization(): import numpy as np from ..testing import object_eq from ..grid_functions import unit_grid_points - from ..grid_functions import ParallelotopeGrid - from ..grid_functions import SpheroidGrid - from ..grid_functions import SpheroidSurfaceGrid from ..grid_functions import GridFunction from ..grid_functions import StructuredGridFunction from ..grid_functions import StructuredGridFunctionWithAxes diff --git a/nexus/nexus/tests/test_hdfreader.py b/nexus/nexus/tests/test_hdfreader.py index b24e689def..a0984ad5ad 100644 --- a/nexus/nexus/tests/test_hdfreader.py +++ b/nexus/nexus/tests/test_hdfreader.py @@ -1,87 +1,75 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.HDFREADER) -except ImportError: - pass - -from nexus.versions import h5py_available -from .. import testing -from ..testing import value_eq,object_eq - - -def test_import(): - from .. import hdfreader - from ..hdfreader import HDFreader,read_hdf -#end def test_import - - -if h5py_available: - def test_read(): - import os - import numpy as np - import h5py - from ..hdfreader import read_hdf - - ds = 'string value' - di = 100 - df = np.pi - das = np.array(tuple('abcdefghijklmnopqrstuvwxyz'),dtype=bytes) - dai = np.arange(20,dtype=np.int64) - daf = 0.1*np.arange(20,dtype=np.float64) - - path = testing.setup_unit_test_output_directory('hdfreader','test_read') - - def add_datasets(g): - g.create_dataset('sdata',data=das) - g.create_dataset('idata',data=dai) - g.create_dataset('fdata',data=daf) - #end def add_datasets - - def add_attrs(g): - g.attrs['sval'] = ds - g.attrs['ival'] = di - g.attrs['fval'] = df - #end def add_attrs - - def add_group(g,label=''): - g = g.create_group('group'+str(label)) - add_attrs(g) - add_datasets(g) - return g - #end def add_group - - testfile = os.path.join(path,'test.h5') - f = h5py.File(testfile,'w') - - add_datasets(f) - g1 = add_group(f,1) - g2 = add_group(f,2) - g11 = add_group(g1,1) - g12 = add_group(g1,2) - g21 = add_group(g2,1) - g22 = add_group(g2,2) - - f.close() - - def check_datasets(g): - assert(value_eq(g.sdata,das)) - assert(value_eq(g.idata,dai)) - assert(value_eq(g.fdata,daf)) - #end def check_datasets - - def check_groups(g): - assert('group1' in g) - assert('group2' in g) - check_datasets(g.group1) - check_datasets(g.group2) - #end def check_groups - - h = read_hdf(testfile) - - check_datasets(h) - check_groups(h) - check_groups(h.group1) - check_groups(h.group2) - #end def test_read -#end if +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.HDFREADER) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from ..testing import value_eq + + +def test_read(tmp_path): + h5py = pytest.importorskip("h5py") + import os + import numpy as np + from ..hdfreader import read_hdf + + ds = 'string value' + di = 100 + df = np.pi + das = np.array(tuple('abcdefghijklmnopqrstuvwxyz'),dtype=bytes) + dai = np.arange(20,dtype=np.int64) + daf = 0.1*np.arange(20,dtype=np.float64) + + def add_datasets(g): + g.create_dataset('sdata',data=das) + g.create_dataset('idata',data=dai) + g.create_dataset('fdata',data=daf) + #end def add_datasets + + def add_attrs(g): + g.attrs['sval'] = ds + g.attrs['ival'] = di + g.attrs['fval'] = df + #end def add_attrs + + def add_group(g,label=''): + g = g.create_group('group'+str(label)) + add_attrs(g) + add_datasets(g) + return g + #end def add_group + + testfile = tmp_path / "test.h5" + f = h5py.File(testfile,'w') + + add_datasets(f) + g1 = add_group(f,1) + g2 = add_group(f,2) + g11 = add_group(g1,1) + g12 = add_group(g1,2) + g21 = add_group(g2,1) + g22 = add_group(g2,2) + + f.close() + + def check_datasets(g): + assert(value_eq(g.sdata,das)) + assert(value_eq(g.idata,dai)) + assert(value_eq(g.fdata,daf)) + #end def check_datasets + + def check_groups(g): + assert('group1' in g) + assert('group2' in g) + check_datasets(g.group1) + check_datasets(g.group2) + #end def check_groups + + h = read_hdf(testfile) + + check_datasets(h) + check_groups(h) + check_groups(h.group1) + check_groups(h.group2) +#end def test_read diff --git a/nexus/nexus/tests/test_machines.py b/nexus/nexus/tests/test_machines.py index 2fc54f3424..65f058efd1 100644 --- a/nexus/nexus/tests/test_machines.py +++ b/nexus/nexus/tests/test_machines.py @@ -1,14 +1,15 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.MACHINES) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.MACHINES) -from .. import testing -from ..testing import value_eq,object_eq,failed,FailedTest -from ..testing import divert_nexus_log,restore_nexus_log +from ..generic import generic_settings +generic_settings.raise_error = True +import os +from . import isolate_nexus_core +from .. import testing +from ..testing import object_eq,object_diff,failed,FailedTest +from ..utilities import path_string all_machines = [] machines_data = dict() @@ -56,19 +57,12 @@ def get_supercomputers(): - -def test_import(): - from ..machines import Machine,Workstation,InteractiveCluster,Supercomputer - from ..machines import Job,job - from ..machines import get_machine,get_machine_name -#end def test_import - - - -def test_cpu_count(): - from ..machines import cpu_count - assert(isinstance(cpu_count(),int)) -#end def test_cpu_count +def test_get_cpu_cores(): + from ..machines import get_cpu_cores + assert(isinstance(get_cpu_cores(), int)) + assert(get_cpu_cores() >= 0) + assert(get_cpu_cores() <= os.cpu_count()) +#end def test_get_cpu_cores @@ -496,7 +490,7 @@ def init_job(j, ): import os identifier = id - directory = dir + directory = path_string(dir) j.set_id() j.identifier = identifier j.directory = directory @@ -512,18 +506,15 @@ def init_job(j, #end def init_job - -def test_workstation_scheduling(): +@isolate_nexus_core +def test_workstation_scheduling(tmp_path): import time from ..machines import Workstation from ..machines import job,Job - tpath = testing.setup_unit_test_output_directory('machines','test_workstation_scheduling') - # create workstation for testing ws = Workstation('wss',16,'mpirun') - # test process_job(), process_job_options(), write_job() j = job(machine=ws.name,cores=4,threads=2,local=True) assert(j.machine==ws.name) @@ -533,7 +524,7 @@ def test_workstation_scheduling(): assert(j.processes==2) assert(j.run_options.np=='-np 2') assert(j.batch_mode==False) - init_job(j,dir=tpath) # imitate interaction w/ simulation object + init_job(j,dir=tmp_path) # imitate interaction w/ simulation object assert(ws.write_job(j)=='export OMP_NUM_THREADS=2\nmpirun -np 2 echo run') j = job(machine=ws.name,serial=True) @@ -544,7 +535,7 @@ def test_workstation_scheduling(): assert(j.processes==1) assert(j.run_options.np=='-np 1') assert(j.batch_mode==False) - init_job(j,dir=tpath) # imitate interaction w/ simulation object + init_job(j,dir=tmp_path) # imitate interaction w/ simulation object assert(ws.write_job(j)=='export OMP_NUM_THREADS=1\necho run') @@ -563,7 +554,6 @@ def test_workstation_scheduling(): # test submit_jobs() and submit_job() - divert_nexus_log() assert(j.system_id is None) assert(len(ws.running)==0) assert(len(ws.processes)==0) @@ -579,7 +569,6 @@ def test_workstation_scheduling(): assert(p.popen.pid==j.system_id) assert(id(p.job)==id(j)) assert(set(ws.jobs.keys())==set([j.internal_id])) - restore_nexus_log() # allow a moment for all system calls to resolve time.sleep(0.1) @@ -643,16 +632,14 @@ class ThetaInit(Theta): #end def test_supercomputer_init - -def test_supercomputer_scheduling(): +@isolate_nexus_core +def test_supercomputer_scheduling(tmp_path): import os import time from ..developer import obj from ..machines import Theta from ..machines import job,Job - tpath = testing.setup_unit_test_output_directory('machines','test_supercomputer_scheduling') - # create supercomputer for testing class ThetaSched(Theta): name = 'theta_sched' @@ -685,7 +672,7 @@ class ThetaSched(Theta): # test write_job() - init_job(j,id='123',dir=tpath) # imitate interaction w/ simulation object + init_job(j,id='123',dir=tmp_path) # imitate interaction w/ simulation object ref_wj = '''#!/bin/bash #COBALT -q default #COBALT -A ABC123 @@ -725,7 +712,7 @@ def scomp(s): # test write_job() to file sc.write_job(j,file=True) - subfile_path = os.path.join(tpath,j.subfile) + subfile_path = os.path.join(tmp_path,j.subfile) assert(os.path.exists(subfile_path)) wj = open(subfile_path,'r').read().strip() assert('aprun ' in wj) @@ -741,7 +728,6 @@ def scomp(s): # test submit_jobs() and submit_job() - divert_nexus_log() assert(j.system_id is None) sc.submit_jobs() # will call system echo @@ -752,7 +738,6 @@ def scomp(s): assert(sc.running==set([j.internal_id])) assert(set(sc.processes.keys())==set([123])) assert(set(sc.jobs.keys())==set([j.internal_id])) - restore_nexus_log() # allow a moment for all system calls to resolve diff --git a/nexus/nexus/tests/test_memory.py b/nexus/nexus/tests/test_memory.py index 02a6092f22..d2afb52d3a 100644 --- a/nexus/nexus/tests/test_memory.py +++ b/nexus/nexus/tests/test_memory.py @@ -1,15 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.MEMORY) -except ImportError: - pass - - -def test_import(): - from ..memory import memory,resident,stacksize -#end def test_import +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.MEMORY) +from ..generic import generic_settings +generic_settings.raise_error = True def test_memory(): diff --git a/nexus/nexus/tests/test_nexus_base.py b/nexus/nexus/tests/test_nexus_base.py index 6d160520a6..b719eb1457 100644 --- a/nexus/nexus/tests/test_nexus_base.py +++ b/nexus/nexus/tests/test_nexus_base.py @@ -1,20 +1,12 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.NEXUS_BASE) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.NEXUS_BASE) -from .. import testing -from ..testing import value_eq,object_eq -from ..testing import divert_nexus_log,restore_nexus_log +from ..generic import generic_settings +generic_settings.raise_error = True - -def test_import(): - from .. import nexus_base - from ..nexus_base import nexus_core,nexus_noncore,nexus_core_noncore - from ..nexus_base import NexusCore -#end def test_import +from . import isolate_nexus_core +from ..testing import object_eq @@ -40,41 +32,36 @@ def test_empty_init(): #end def test_empty_init - +@isolate_nexus_core def test_write_splash(): from ..nexus_base import NexusCore - log = divert_nexus_log() + + log = generic_settings.devlog nc = NexusCore() assert(not nc.wrote_splash) nc.write_splash() assert('Nexus' in log.contents()) assert('Please cite:' in log.contents()) assert(nc.wrote_splash) - restore_nexus_log() #end def test_write_splash - -def test_enter_leave(): +@isolate_nexus_core +def test_enter_leave(tmp_path): import os from ..nexus_base import NexusCore - - tpath = testing.setup_unit_test_output_directory('nexus_base','test_enter_leave') - cwd = os.getcwd() - log = divert_nexus_log() + log = generic_settings.devlog nc = NexusCore() - nc.enter(tpath) + nc.enter(tmp_path) tcwd = os.getcwd() - assert(tcwd==tpath) + assert(tcwd==str(tmp_path)) assert('Entering' in log.contents()) - assert(tpath in log.contents()) + assert(str(tmp_path) in log.contents()) nc.leave() assert(os.getcwd()==cwd) - - restore_nexus_log() #end def test_enter_leave diff --git a/nexus/nexus/tests/test_nexus_imports.py b/nexus/nexus/tests/test_nexus_imports.py deleted file mode 100644 index 693df9d5e0..0000000000 --- a/nexus/nexus/tests/test_nexus_imports.py +++ /dev/null @@ -1,94 +0,0 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.NEXUS_IMPORTS) -except ImportError: - pass - - -def test_imports(): - import nexus - from nexus import settings,job,run_project - from nexus import ppset - from nexus import read_structure,read_input - from nexus import generate_structure - from nexus import generate_physical_system - from nexus import generate_qmcpack,generate_convert4qmc - from nexus import generate_pwscf,generate_pw2qmcpack - from nexus import generate_gamess - from nexus import generate_pyscf - from nexus import generate_quantum_package - from nexus import generate_vasp - from nexus import ci,error - - import nexus.versions - import nexus.nexus_base - import nexus.testing - import nexus.execute - import nexus.memory - import nexus.generic - import nexus.developer - import nexus.unit_converter - import nexus.periodic_table - import nexus.numerics - import nexus.grid_functions - import nexus.fileio - import nexus.hdfreader - import nexus.structure - import nexus.physical_system - import nexus.basisset - import nexus.pseudopotential - import nexus.machines - import nexus.simulation - import nexus.bundle - import nexus.project_manager - import nexus.vasp_input - import nexus.pwscf_input - import nexus.pwscf_postprocessors - import nexus.gamess_input - import nexus.pyscf_input - import nexus.quantum_package_input - import nexus.rmg_input - import nexus.qmcpack_converters - import nexus.qmcpack_input - import nexus.vasp_analyzer - import nexus.pwscf_analyzer - import nexus.pwscf_postprocessors - import nexus.gamess_analyzer - import nexus.pyscf_analyzer - import nexus.quantum_package_analyzer - import nexus.rmg_analyzer - import nexus.qmcpack_converters - import nexus.qmcpack_analyzer - import nexus.vasp - import nexus.pwscf - import nexus.gamess - import nexus.pyscf_sim - import nexus.quantum_package - import nexus.rmg - import nexus.pwscf_postprocessors - import nexus.qmcpack_converters - import nexus.qmcpack - import nexus.observables - - - from nexus import settings - from nexus.machines import job - from nexus import run_project - from nexus.pseudopotential import ppset - from nexus.structure import read_structure - from nexus import read_input - from nexus.structure import generate_structure - from nexus.physical_system import generate_physical_system - from nexus.qmcpack import generate_qmcpack - from nexus.qmcpack_converters import generate_convert4qmc - from nexus.qmcpack_converters import generate_pw2qmcpack - from nexus.pwscf import generate_pwscf - from nexus.gamess import generate_gamess - from nexus.pyscf_sim import generate_pyscf - from nexus.quantum_package import generate_quantum_package - from nexus.vasp import generate_vasp - from nexus.developer import ci,error - from nexus import read_structure - -#end def test_imports diff --git a/nexus/nexus/tests/test_numerics.py b/nexus/nexus/tests/test_numerics.py index be2145f28a..6a544b55f5 100644 --- a/nexus/nexus/tests/test_numerics.py +++ b/nexus/nexus/tests/test_numerics.py @@ -1,36 +1,11 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.NUMERICS) -except ImportError: - pass - -from nexus.versions import scipy_available - - -def test_import(): - from .. import numerics - from ..numerics import curve_fit - from ..numerics import morse,morse_re,morse_a,morse_De,morse_Einf,morse_width - from ..numerics import morse_depth,morse_Ee,morse_k,morse_params - from ..numerics import morse_reduced_mass,morse_freq,morse_w,morse_wX - from ..numerics import morse_En,morse_zero_point,morse_harmfreq - from ..numerics import morse_harmonic_potential,morse_spect_fit - from ..numerics import morse_rDw_fit,morse_fit,morse_fit_fine - from ..numerics import murnaghan,birch,vinet - from ..numerics import murnaghan_pressure,birch_pressure,vinet_pressure - from ..numerics import eos_param,eos_eval,eos_fit,eos_Einf,eos_V,eos_B,eos_Bp - from ..numerics import jackknife,jackknife_aux,check_jackknife_inputs - from ..numerics import ndgrid - from ..numerics import simstats,simplestats,equilibration_length,ttest - from ..numerics import surface_normals,simple_surface - from ..numerics import func_fit - from ..numerics import distance_table,nearest_neighbors,voronoi_neighbors - from ..numerics import convex_hull - -#end def test_import +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.NUMERICS) +from ..generic import generic_settings +generic_settings.raise_error = True +from importlib.util import find_spec def test_ndgrid(): import numpy as np @@ -195,7 +170,7 @@ def check_nn(nn): check_nn(nn) assert(value_eq(dist,dist_ref)) - if scipy_available: + if find_spec("scipy") is not None: nn = nearest_neighbors(3,plow,phigh) check_nn(nn) @@ -208,101 +183,100 @@ def check_nn(nn): -if scipy_available: - def test_voronoi_neighbors(): - import numpy as np - from ..testing import value_eq - from ..numerics import voronoi_neighbors - - points = [ - [0,0,0], - [1,0,0], - [0,1,0], - [1,1,0], - [0,0,1], - [1,0,1], - [0,1,1], - [1,1,1], - ] - points = np.array(points,dtype=float) - - joggle = np.array( - [[0.60801892, 0.68024807, 0.09037058], - [0.95800898, 0.43112463, 0.52981569], - [0.08862067, 0.69084511, 0.35177345], - [0.37363091, 0.57409599, 0.95654043], - [0.8310818 , 0.17146777, 0.90490215], - [0.17600223, 0.89772462, 0.75582196], - [0.7408217 , 0.22768522, 0.64564984], - [0.71678216, 0.6409734 , 0.53354209]]) - joggle *= 1e-8 - - points += joggle - - nn_pairs_ref = [[0,1], - [0,2], - [0,4], - [0,3], - [0,6], - [0,5], - [7,3], - [7,5], - [7,6], - [3,1], - [3,2], - [3,6], - [3,5], - [1,5], - [5,4], - [5,6], - [6,4], - [6,2]] - nn_pairs_ref = np.array(nn_pairs_ref,dtype=int) - - d1 = 1.0 - d2 = float(np.sqrt(2.)) - - nn_pairs = voronoi_neighbors(points) - - dist_ref = 3*[d1]+3*[d2]+5*[d1]+2*[d2]+2*[d1]+[d2]+2*[d1] - - assert(isinstance(nn_pairs,np.ndarray)) - nn_pairs = np.array(nn_pairs,dtype=int) - assert(value_eq(nn_pairs,nn_pairs_ref)) - - for n,(i,j) in enumerate(nn_pairs): - d = np.linalg.norm(points[i]-points[j]) - assert(value_eq(float(d),dist_ref[n])) - #end for +def test_voronoi_neighbors(): + _ = pytest.importorskip("scipy") + import numpy as np + from ..testing import value_eq + from ..numerics import voronoi_neighbors - #end def test_voronoi_neighbors + points = [ + [0,0,0], + [1,0,0], + [0,1,0], + [1,1,0], + [0,0,1], + [1,0,1], + [0,1,1], + [1,1,1], + ] + points = np.array(points,dtype=float) + + joggle = np.array( + [[0.60801892, 0.68024807, 0.09037058], + [0.95800898, 0.43112463, 0.52981569], + [0.08862067, 0.69084511, 0.35177345], + [0.37363091, 0.57409599, 0.95654043], + [0.8310818 , 0.17146777, 0.90490215], + [0.17600223, 0.89772462, 0.75582196], + [0.7408217 , 0.22768522, 0.64564984], + [0.71678216, 0.6409734 , 0.53354209]]) + joggle *= 1e-8 + + points += joggle + + nn_pairs_ref = [[0,1], + [0,2], + [0,4], + [0,3], + [0,6], + [0,5], + [7,3], + [7,5], + [7,6], + [3,1], + [3,2], + [3,6], + [3,5], + [1,5], + [5,4], + [5,6], + [6,4], + [6,2]] + nn_pairs_ref = np.array(nn_pairs_ref,dtype=int) + + d1 = 1.0 + d2 = float(np.sqrt(2.)) + + nn_pairs = voronoi_neighbors(points) + + dist_ref = 3*[d1]+3*[d2]+5*[d1]+2*[d2]+2*[d1]+[d2]+2*[d1] + + assert(isinstance(nn_pairs,np.ndarray)) + nn_pairs = np.array(nn_pairs,dtype=int) + assert(value_eq(nn_pairs,nn_pairs_ref)) + + for n,(i,j) in enumerate(nn_pairs): + d = np.linalg.norm(points[i]-points[j]) + assert(value_eq(float(d),dist_ref[n])) + #end for +#end def test_voronoi_neighbors - def test_convex_hull(): - import numpy as np - from ..testing import value_eq - from ..numerics import convex_hull - points = [ - [0,0,0], - [1,0,0], - [0,1,0], - [1,1,0], - [0,0,1], - [1,0,1], - [0,1,1], - [1,1,1], - ] - points = np.array(points,dtype=float)-0.5 - - points = np.append(2*points,points,axis=0) +def test_convex_hull(): + _ = pytest.importorskip("scipy") + import numpy as np + from ..numerics import convex_hull + + points = [ + [0,0,0], + [1,0,0], + [0,1,0], + [1,1,0], + [0,0,1], + [1,0,1], + [0,1,1], + [1,1,1], + ] + points = np.array(points,dtype=float)-0.5 + + points = np.append(2*points,points,axis=0) - hull = convex_hull(points) + hull = convex_hull(points) - assert(hull==list(range(8))) - #end def test_convex_hull -#end if + assert(hull==list(range(8))) +#end def test_convex_hull @@ -398,19 +372,17 @@ def test_equilibration_length(): -if scipy_available: - def test_ttest(): - import numpy as np - from ..testing import value_eq - from ..numerics import ttest +def test_ttest(): + _ = pytest.importorskip("scipy") + from ..testing import value_eq + from ..numerics import ttest - p = ttest(0.,1.,100,0.,1.,100) - assert(value_eq(float(p),1.0)) + p = ttest(0.,1.,100,0.,1.,100) + assert(value_eq(float(p),1.0)) - p = ttest(0.,1.,10000,1.,1.,10000) - assert(value_eq(float(p),0.479508361523)) - #end def test_ttest -#end if + p = ttest(0.,1.,10000,1.,1.,10000) + assert(value_eq(float(p),0.479508361523)) +#end def test_ttest @@ -438,10 +410,9 @@ def test_morse(): from ..unit_converter import convert from ..numerics import morse,morse_re,morse_a,morse_De,morse_Einf,morse_width from ..numerics import morse_depth,morse_Ee,morse_k,morse_params - from ..numerics import morse_reduced_mass,morse_freq,morse_w,morse_wX + from ..numerics import morse_reduced_mass,morse_freq,morse_w from ..numerics import morse_E0,morse_En,morse_zero_point,morse_harmfreq - from ..numerics import morse_harmonic_potential,morse_spect_fit - from ..numerics import morse_rDw_fit,morse_fit,morse_fit_fine + from ..numerics import morse_rDw_fit rm = morse_reduced_mass('Ti','O') assert(value_eq(rm, 21858.453534035318)) @@ -522,38 +493,36 @@ def test_morse(): -if scipy_available: - def test_morse_fit(): - import numpy as np - from ..testing import value_eq - from ..unit_converter import convert - from ..numerics import morse - from ..numerics import morse_rDw_fit,morse_fit,morse_fit_fine - - r_ref,D_ref,w_ref = 1.620,6.87,1009.18 - r_ref_A = r_ref - p = morse_rDw_fit(r_ref,D_ref,w_ref,'Ti','O',Dunit='eV') +def test_morse_fit(): + _ = pytest.importorskip("scipy") + import numpy as np + from ..testing import value_eq + from ..unit_converter import convert + from ..numerics import morse + from ..numerics import morse_rDw_fit,morse_fit,morse_fit_fine - r_ref = convert(r_ref,'A','B') + r_ref,D_ref,w_ref = 1.620,6.87,1009.18 + r_ref_A = r_ref + p = morse_rDw_fit(r_ref,D_ref,w_ref,'Ti','O',Dunit='eV') + r_ref = convert(r_ref,'A','B') - rfine = np.linspace(0.8*r_ref,1.2*r_ref,100) - Efine = morse(p,rfine) - pf = morse_fit(rfine,Efine,p) + rfine = np.linspace(0.8*r_ref,1.2*r_ref,100) + Efine = morse(p,rfine) - pref = tuple(np.array(p,dtype=float)) - pf = tuple(np.array(pf,dtype=float)) + pf = morse_fit(rfine,Efine,p) - assert(value_eq(pf,pref)) + pref = tuple(np.array(p,dtype=float)) + pf = tuple(np.array(pf,dtype=float)) - pf,Ef = morse_fit_fine(rfine,Efine,p,rfine,both=True) - pf = tuple(np.array(pf,dtype=float)) - assert(value_eq(pf,pref)) - assert(value_eq(Ef,Efine)) - #end def test_morse_fit -#end if + assert(value_eq(pf,pref)) + pf,Ef = morse_fit_fine(rfine,Efine,p,rfine,both=True) + pf = tuple(np.array(pf,dtype=float)) + assert(value_eq(pf,pref)) + assert(value_eq(Ef,Efine)) +#end def test_morse_fit @@ -561,7 +530,7 @@ def test_eos(): import numpy as np from ..testing import value_eq from ..unit_converter import convert - from ..numerics import eos_fit,eos_eval,eos_param + from ..numerics import eos_eval,eos_param data = np.array([ [0.875, -83.31851261], @@ -603,48 +572,47 @@ def test_eos(): -if scipy_available: - def test_eos_fit(): - import numpy as np - from ..testing import value_eq - from ..unit_converter import convert - from ..numerics import eos_fit,eos_eval,eos_param +def test_eos_fit(): + _ = pytest.importorskip("scipy") + import numpy as np + from ..testing import value_eq + from ..unit_converter import convert + from ..numerics import eos_fit,eos_eval - data = np.array([ - [0.875, -83.31851261], - [0.900, -83.38085214], - [0.925, -83.42172843], - [0.950, -83.44502216], - [0.975, -83.45476035], - [1.025, -83.44564229], - [1.050, -83.43127254], - [1.000, -83.45412846], - [1.100, -83.39070714], - [1.125, -83.36663810], - ]) + data = np.array([ + [0.875, -83.31851261], + [0.900, -83.38085214], + [0.925, -83.42172843], + [0.950, -83.44502216], + [0.975, -83.45476035], + [1.025, -83.44564229], + [1.050, -83.43127254], + [1.000, -83.45412846], + [1.100, -83.39070714], + [1.125, -83.36663810], + ]) - a = 5.539 # lattice constant + a = 5.539 # lattice constant - V = (a*data[:,0])**3 - E = convert(data[:,1],'Ry','eV') + V = (a*data[:,0])**3 + E = convert(data[:,1],'Ry','eV') - # done originally to get params below - #pf = eos_fit(V,E,'vinet') + # done originally to get params below + #pf = eos_fit(V,E,'vinet') - Einf = -1.13547294e+03 - V0 = 1.62708941e+02 - B0 = 1.34467867e-01 - Bp0 = 4.55846963e+00 + Einf = -1.13547294e+03 + V0 = 1.62708941e+02 + B0 = 1.34467867e-01 + Bp0 = 4.55846963e+00 - pf = Einf,V0,B0,Bp0 + pf = Einf,V0,B0,Bp0 - Ef = eos_eval(pf,V,'vinet') + Ef = eos_eval(pf,V,'vinet') - pf2 = eos_fit(V,Ef,'vinet') + pf2 = eos_fit(V,Ef,'vinet') - pf = np.array(pf,dtype=float) - pf2 = np.array(pf2,dtype=float) + pf = np.array(pf,dtype=float) + pf2 = np.array(pf2,dtype=float) - assert(value_eq(pf,pf2,atol=1e-3)) - #end def test_eos_fit -#end if + assert(value_eq(pf,pf2,atol=1e-3)) +#end def test_eos_fit diff --git a/nexus/nexus/tests/test_nxs_redo.py b/nexus/nexus/tests/test_nxs_redo.py index 93f70cfcda..1450156abd 100644 --- a/nexus/nexus/tests/test_nxs_redo.py +++ b/nexus/nexus/tests/test_nxs_redo.py @@ -1,26 +1,23 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.NXS_REDO) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.NXS_REDO) -from .. import testing -from ..testing import create_file,create_path,execute +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import execute -def test_redo(): - import os - tpath = testing.setup_unit_test_output_directory('nxs_redo','test_redo') - - exe = testing.executable_path('nxs-redo') +def test_redo(tmp_path): - command = '{} {}'.format(exe,tpath) + exe = TEST_DIR.parent / "bin/nxs-redo" + + command = '{} {}'.format(exe,tmp_path) # empty directory - assert(os.listdir(tpath)==[]) + assert(list(tmp_path.iterdir())==[]) out,err,rc = execute(command) @@ -28,32 +25,32 @@ def test_redo(): # directory w/ files, but not nexus simulation directory - create_file('qmc.in.xml',tpath) + (tmp_path / "qmc.in.xml").touch() out,err,rc = execute(command) assert('no simulation directories found' in out) - assert(set(os.listdir(tpath))==set(['qmc.in.xml'])) + assert(set(tmp_path.iterdir())==set([tmp_path / 'qmc.in.xml'])) # nexus simulation directory - create_path('sim_qmc',tpath) + (tmp_path / "sim_qmc").mkdir() - assert(set(os.listdir(tpath))==set(['qmc.in.xml','sim_qmc'])) + assert(set(tmp_path.iterdir())==set([tmp_path / 'qmc.in.xml', tmp_path / 'sim_qmc'])) out,err,rc = execute(command) - assert(set(os.listdir(tpath))==set(['attempt1'])) + assert(set(tmp_path.iterdir())==set([tmp_path / 'attempt1'])) # nexus simulation directory w/ prior attempt - create_file('qmc.in.xml',tpath) - create_path('sim_qmc',tpath) + (tmp_path / "qmc.in.xml").touch() + (tmp_path / "sim_qmc").mkdir() - assert(set(os.listdir(tpath))==set(['attempt1','qmc.in.xml','sim_qmc'])) + assert(set(tmp_path.iterdir())==set([tmp_path / 'attempt1',tmp_path / 'qmc.in.xml',tmp_path / 'sim_qmc'])) out,err,rc = execute(command) - assert(set(os.listdir(tpath))==set(['attempt1','attempt2'])) + assert(set(tmp_path.iterdir())==set([tmp_path / 'attempt1',tmp_path / 'attempt2'])) #end def test_redo diff --git a/nexus/nexus/tests/test_nxs_sim.py b/nexus/nexus/tests/test_nxs_sim.py index 9602589447..cedd8ad0f9 100644 --- a/nexus/nexus/tests/test_nxs_sim.py +++ b/nexus/nexus/tests/test_nxs_sim.py @@ -1,28 +1,29 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.NXS_SIM) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.NXS_SIM) + +from ..generic import generic_settings +generic_settings.raise_error = True import sys -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims +from . import isolate_nexus_core, TEST_DIR +from ..testing import clear_all_sims from ..testing import execute,text_eq - -def test_sim(): - import os +@isolate_nexus_core +def test_sim(tmp_path): from ..nexus_base import nexus_core from .test_simulation_module import get_sim - tpath = testing.setup_unit_test_output_directory('nxs_sim','test_sim',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] nexus_core.runs = '' nexus_core.results = '' - exe = testing.executable_path('nxs-sim') + exe = TEST_DIR.parent / "bin/nxs-sim" sim = get_sim() @@ -30,8 +31,8 @@ def test_sim(): sim.save_image() - simp_path = os.path.join(tpath,sim.imlocdir,'sim.p') - assert(os.path.isfile(simp_path)) + simp_path = (tmp_path / sim.imlocdir / 'sim.p').resolve() + assert(simp_path.is_file()) # initial simulation state @@ -120,5 +121,4 @@ def test_sim(): assert(text_eq(out,out_ref)) clear_all_sims() - restore_nexus() #end def test_sim diff --git a/nexus/nexus/tests/test_observables.py b/nexus/nexus/tests/test_observables.py index b3fa7d864b..10c97b7c6e 100644 --- a/nexus/nexus/tests/test_observables.py +++ b/nexus/nexus/tests/test_observables.py @@ -1,21 +1,12 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.OBSERVABLES) -except ImportError: - pass - -from .. import testing -from ..testing import value_eq,object_eq,text_eq,check_object_eq -from ..testing import FailedTest,failed +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.OBSERVABLES) +from ..generic import generic_settings +generic_settings.raise_error = True -def test_import(): - from .. import observables - from ..observables import AttributeProperties,DefinedAttributeBase - from ..observables import Observable - from ..observables import MomentumDistribution -#end def test_import +from ..testing import check_object_eq +from ..testing import FailedTest,failed diff --git a/nexus/nexus/tests/test_periodic_table.py b/nexus/nexus/tests/test_periodic_table.py index 265a791880..240742317a 100644 --- a/nexus/nexus/tests/test_periodic_table.py +++ b/nexus/nexus/tests/test_periodic_table.py @@ -1,22 +1,13 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PERIODIC_TABLE) -except ImportError: - pass - - -def test_import(): - from .. import periodic_table - from ..periodic_table import Elements -#end def test_import +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PERIODIC_TABLE) +from ..periodic_table import Elements +from ..generic import generic_settings +generic_settings.raise_error = True def test_periodic_table(): - from ..testing import value_eq - from ..periodic_table import Elements - ref_element_symbols = ( "Xx", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", @@ -76,8 +67,6 @@ def test_periodic_table(): def test_call_elements(): - from ..periodic_table import Elements - # Good calls assert(Elements("Hydrogen") is Elements.Hydrogen) assert(Elements("H") is Elements.Hydrogen) @@ -109,8 +98,6 @@ def test_call_elements(): def test_is_element(): - from ..periodic_table import Elements - ref_symbols = ( "Xx", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", @@ -264,7 +251,6 @@ def test_is_element(): def test_element_set(): - from ..periodic_table import Elements ref_set = set([ Elements.Xx, Elements.H, @@ -285,7 +271,31 @@ def test_element_set(): def test_representation(): - from ..periodic_table import Elements - ref_repr = "" assert(repr(Elements.Carbon) == ref_repr) + + +def test_most_common_isotope(): + carbon_ref = (12, 12.0) + argon_ref = (40, 39.9623831237) + iron_ref = (56, 55.93493633) + bromine_ref = (79, 78.9183376) + + assert(Elements.Carbon.principle_isotope() == carbon_ref) + assert(Elements.Argon.principle_isotope() == argon_ref) + assert(Elements.Iron.principle_isotope() == iron_ref) + assert(Elements.Bromine.principle_isotope() == bromine_ref) + + +def test_protons(): + for element in Elements: + assert(element.protons() == element.atomic_number) + + +def test_neutrons(): + ref_neutrons_12 = 6 + ref_neutrons_13 = 7 + + assert(Elements.Carbon.neutrons() == ref_neutrons_12) + assert(Elements.Carbon.neutrons(mass_number=12) == ref_neutrons_12) + assert(Elements.Carbon.neutrons(mass_number=13) == ref_neutrons_13) diff --git a/nexus/nexus/tests/test_physical_system.py b/nexus/nexus/tests/test_physical_system.py index 558012cdbe..fd438f1545 100644 --- a/nexus/nexus/tests/test_physical_system.py +++ b/nexus/nexus/tests/test_physical_system.py @@ -1,14 +1,13 @@ -#! /usr/bin/env python3 -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PHYSICAL_SYSTEM) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PHYSICAL_SYSTEM) + +from ..generic import generic_settings +generic_settings.raise_error = True import numpy as np from .. import testing -from ..testing import value_eq,object_eq,object_diff,print_diff +from ..testing import value_eq,object_eq from .test_structure import structure_same @@ -33,19 +32,8 @@ def system_same(s1,s2,pseudized=True,tiled=False): #end def system_same - -def test_import(): - from .. import physical_system - from ..physical_system import Matter,Particle,Ion,PseudoIon,Particles - from ..physical_system import PhysicalSystem,generate_physical_system -#end def test_import - - - def test_particle_initialization(): - from ..developer import obj from ..physical_system import Matter,Particle,Ion,PseudoIon,Particles - from ..physical_system import PhysicalSystem,generate_physical_system # empty initialization Matter() @@ -111,27 +99,25 @@ def check_none(v,vfields): -def test_physical_system_initialization(): +def test_physical_system_initialization(tmp_path): import os from ..developer import obj from ..structure import generate_structure from ..physical_system import generate_physical_system from ..physical_system import PhysicalSystem - - tpath = testing.setup_unit_test_output_directory('physical_system','test_physical_system_initialization') d2 = generate_structure( structure = 'diamond', cell = 'prim', ) - d2_path = os.path.join(tpath,'diamond2.xsf') + d2_path = tmp_path / 'diamond2.xsf' d2.write(d2_path) d8 = generate_structure( structure = 'diamond', cell = 'conv', ) - d8_path = os.path.join(tpath,'diamond8.xsf') + d8_path = tmp_path / 'diamond8.xsf' d8.write(d8_path) @@ -379,7 +365,7 @@ def test_physical_system_initialization(): # test load for i,sys in enumerate(systems): - path = os.path.join(tpath,'system_{}'.format(i)) + path = tmp_path / 'system_{}'.format(i) sys.save(path) sys2 = PhysicalSystem() sys2.load(path) diff --git a/nexus/nexus/tests/test_project_manager.py b/nexus/nexus/tests/test_project_manager.py index b52ed17996..f90b085eea 100644 --- a/nexus/nexus/tests/test_project_manager.py +++ b/nexus/nexus/tests/test_project_manager.py @@ -1,21 +1,13 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PROJECT_MANAGER) -except ImportError: - pass - -from .. import testing -from ..testing import value_eq,object_eq -from ..testing import failed,FailedTest -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import divert_nexus,restore_nexus - +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PROJECT_MANAGER) -def test_import(): - from ..project_manager import ProjectManager -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True +from . import isolate_nexus_core +from ..testing import value_eq +from ..testing import failed,FailedTest def test_init(): @@ -149,7 +141,7 @@ def test_screen_fake_sims(): #end def test_screen_fake_sims - +@isolate_nexus_core def test_resolve_file_collisions(): from ..developer import NexusError from ..simulation import Simulation @@ -157,8 +149,6 @@ def test_resolve_file_collisions(): from .test_simulation_module import get_test_workflow,n_test_workflows - divert_nexus_log() - sims = [] for n in range(n_test_workflows): sims.extend(get_test_workflow(n).list()) @@ -186,15 +176,12 @@ def test_resolve_file_collisions(): failed(str(e)) #end try - restore_nexus_log() - Simulation.clear_all_sims() #end def test_resolve_file_collisions def test_propagate_blockages(): - from ..developer import NexusError from ..simulation import Simulation from ..project_manager import ProjectManager @@ -274,8 +261,6 @@ def test_check_dependencies(): from .test_simulation_module import get_test_workflow - divert_nexus_log() - sims = get_test_workflow(1) pm = ProjectManager() @@ -286,13 +271,11 @@ def test_check_dependencies(): pm.check_dependencies() - restore_nexus_log() - Simulation.clear_all_sims() #end def test_check_dependencies - +@isolate_nexus_core def test_write_simulation_status(): from ..generic import generic_settings from ..nexus_base import nexus_core @@ -301,8 +284,6 @@ def test_write_simulation_status(): from .test_simulation_module import get_test_workflow - divert_nexus() - log = generic_settings.devlog sims = get_test_workflow(3) @@ -361,14 +342,12 @@ def status_log(): ''' assert(status_log().strip()==status_ref.strip()) - restore_nexus() - Simulation.clear_all_sims() #end def test_write_simulation_status - -def test_run_project(): +@isolate_nexus_core +def test_run_project(tmp_path): from ..generic import generic_settings from ..nexus_base import nexus_core from ..simulation import Simulation,input_template @@ -376,7 +355,10 @@ def test_run_project(): from .test_simulation_module import get_test_workflow,n_test_workflows - tpath = testing.setup_unit_test_output_directory('project_manager','test_run_project',divert=True) + # divert_nexus() + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] assert(nexus_core.mode==nexus_core.modes.stages) assert(len(nexus_core.stages)==0) @@ -448,7 +430,7 @@ def empty(s): assert(finished(s)) #end for - restore_nexus() + # restore_nexus() Simulation.clear_all_sims() #end def test_run_project diff --git a/nexus/nexus/tests/test_pseudopotential.py b/nexus/nexus/tests/test_pseudopotential.py index 139f49a210..3480417df5 100644 --- a/nexus/nexus/tests/test_pseudopotential.py +++ b/nexus/nexus/tests/test_pseudopotential.py @@ -1,54 +1,22 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PSEUDOPOTENTIAL) -except ImportError: - pass - -from .. import testing -from ..testing import value_eq,object_eq -from ..testing import divert_nexus_log,restore_nexus_log - - -associated_files = dict() - - -def get_filenames(): - filenames = [ - 'C.BFD.gms', - 'C.BFD.upf', - 'C.BFD.xml', - ] - return filenames -#end def get_filenames +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PSEUDOPOTENTIAL) +from ..generic import generic_settings +generic_settings.raise_error = True -def get_files(): - return testing.collect_unit_test_file_paths('pseudopotential',associated_files) -#end def get_files +from . import isolate_nexus_core, TEST_DIR +from ..testing import value_eq,object_eq +TEST_FILES = { + "C.BFD.gms": TEST_DIR / "test_pseudopotential_files/C.BFD.gms", + "C.BFD.upf": TEST_DIR / "../examples/qmcpack/pseudopotentials/C.BFD.upf", + "C.BFD.xml": TEST_DIR / "../examples/qmcpack/pseudopotentials/C.BFD.xml", + } -def test_files(): - filenames = get_filenames() - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - -def test_import(): - from .. import pseudopotential - from ..pseudopotential import Pseudopotentials - from ..pseudopotential import PseudoFile - from ..pseudopotential import gamessPPFile - from ..pseudopotential import PPset - from ..pseudopotential import Pseudopotential - from ..pseudopotential import SemilocalPP - from ..pseudopotential import GaussianPP - from ..pseudopotential import QmcpackPP - from ..pseudopotential import CasinoPP -#end def test_import - +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_pp_elem_label(): @@ -75,28 +43,22 @@ def test_pp_elem_label(): #end def test_pp_elem_label - +@isolate_nexus_core def test_pseudopotentials(): from ..pseudopotential import Pseudopotentials from ..pseudopotential import PseudoFile from ..pseudopotential import gamessPPFile - filenames = get_filenames() - files = get_files() - - filepaths = [files[fn] for fn in filenames] - # empty initialization Pseudopotentials() PseudoFile() gamessPPFile() # standard initialization - divert_nexus_log() - pps = Pseudopotentials(filepaths) - restore_nexus_log() + file_paths = list(TEST_FILES.values()) + pps = Pseudopotentials(file_paths) - for fn in filenames: + for fn in TEST_FILES.keys(): assert(fn in pps) pp = pps[fn] assert(isinstance(pp,PseudoFile)) @@ -219,31 +181,20 @@ def test_ppset(): -def test_pseudopotential_classes(): - import os +def test_pseudopotential_classes(tmp_path): import numpy as np from ..pseudopotential import SemilocalPP from ..pseudopotential import GaussianPP from ..pseudopotential import QmcpackPP from ..pseudopotential import CasinoPP - tpath = testing.setup_unit_test_output_directory('pseudopotential','test_pseudopotential_classes') - - files = get_files() - # empty initialization SemilocalPP() GaussianPP() QmcpackPP() CasinoPP() - f = open(files['C.BFD.xml'],'r') - pp_relpath = f.read().strip() - pp_path = os.path.split(files['C.BFD.xml'])[0] - filepath = os.path.realpath(os.path.join(pp_path,pp_relpath)) - f.close() - - qpp = QmcpackPP(filepath) + qpp = QmcpackPP(TEST_FILES['C.BFD.xml']) # SemilocalPP attributes/methods assert(qpp.name is None) @@ -381,7 +332,7 @@ def test_pseudopotential_classes(): # tests for GaussianPP - gpp = GaussianPP(files['C.BFD.gms'],format='gamess') + gpp = GaussianPP(TEST_FILES['C.BFD.gms'],format='gamess') assert(gpp.Zcore == 2 ) assert(gpp.Zval == 4 ) assert(gpp.core == 'He') @@ -408,16 +359,16 @@ def test_pseudopotential_classes(): assert(value_eq(gpp.components.p[1].expon,4.48361888)) # check cross-format write/read - gamess_file = os.path.join(tpath,'C.BFD.gamess') + gamess_file = tmp_path / 'C.BFD.gamess' gpp.write(gamess_file,format='gamess') - gaussian_file = os.path.join(tpath,'C.BFD.gaussian') + gaussian_file = tmp_path / 'C.BFD.gaussian' gpp.write(gaussian_file,format='gaussian') - qmcpack_file = os.path.join(tpath,'C.BFD.qmcpack') + qmcpack_file = tmp_path / 'C.BFD.qmcpack' gpp.write(qmcpack_file,format='qmcpack') - casino_file = os.path.join(tpath,'C.BFD.casino') + casino_file = tmp_path / 'C.BFD.casino' gpp.write(casino_file,format='casino') @@ -440,7 +391,7 @@ def test_pseudopotential_classes(): del qo.rmax assert(object_eq(co,qo,atol=1e-12)) - qmcpack_from_casino_file = os.path.join(tpath,'C.BFD.qmcpack_from_casino') + qmcpack_from_casino_file = tmp_path / 'C.BFD.qmcpack_from_casino' cpp.write_qmcpack(qmcpack_from_casino_file) qpp_casino = QmcpackPP(qmcpack_from_casino_file) diff --git a/nexus/nexus/tests/test_pwscf_analyzer.py b/nexus/nexus/tests/test_pwscf_analyzer.py index fcf83a215b..0d996f438e 100644 --- a/nexus/nexus/tests/test_pwscf_analyzer.py +++ b/nexus/nexus/tests/test_pwscf_analyzer.py @@ -1,18 +1,13 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_ANALYZER) -from .. import testing -from ..testing import value_eq,object_eq,text_eq +from ..generic import generic_settings +generic_settings.raise_error = True -def test_import(): - from ..pwscf_analyzer import PwscfAnalyzer -#end def test_import - +from . import TEST_DIR +from ..testing import object_eq def test_empty_init(): @@ -22,22 +17,14 @@ def test_empty_init(): #end def test_empty_init - def test_analyze(): - import os - from numpy import array,ndarray + from numpy import array from ..developer import obj from ..pwscf_analyzer import PwscfAnalyzer - tpath = testing.setup_unit_test_output_directory( - test = 'pwscf_analyzer', - subtest = 'test_analyze', - file_sets = ['scf_output','relax_output','nscf_output'], - ) - - scf_path = os.path.join(tpath,'scf_output') - relax_path = os.path.join(tpath,'relax_output') - nscf_path = os.path.join(tpath,'nscf_output') + scf_path = TEST_DIR / "test_pwscf_analyzer_files/scf_output" + relax_path = TEST_DIR / "test_pwscf_analyzer_files/relax_output" + nscf_path = TEST_DIR / "test_pwscf_analyzer_files/nscf_output" # scf w/o actual analysis pa = PwscfAnalyzer(scf_path,'scf.in','scf.out') diff --git a/nexus/nexus/tests/test_pwscf_input.py b/nexus/nexus/tests/test_pwscf_input.py index 550a223cac..be90dffeb0 100644 --- a/nexus/nexus/tests/test_pwscf_input.py +++ b/nexus/nexus/tests/test_pwscf_input.py @@ -1,78 +1,41 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_INPUT) -except ImportError: - pass - -from .. import testing -from ..testing import failed -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import value_eq,object_eq,object_diff - - -associated_files = dict() - -input_files = [ - 'Cr_noncolin.in', - 'Fe_start_ns_eig.in', - 'LiI_vc_relax.in', - 'Ni_surface.in', - 'TiO2_band_structure.in', - 'TiO2_relax_freeze.in', - 'VO2_M1_afm.in', - 'WSe2_band_structure.in', - ] - -structure_files = [ - 'VO2_M1_afm.xsf', - ] - -other_files = [ - 'README', - ] +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_INPUT) +from ..generic import generic_settings +generic_settings.raise_error = True -def get_files(): - return testing.collect_unit_test_file_paths('pwscf_input',associated_files) -#end def get_files - - -def test_files(): - filenames = input_files + structure_files + other_files - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - - -def test_import(): - from ..pwscf_input import check_new_variables,check_section_classes - from ..pwscf_input import PwscfInput,generate_pwscf_input -#end def test_import - - - -def test_input(): +from . import isolate_nexus_core, TEST_DIR +from ..testing import failed +from ..testing import object_eq,object_diff + + +TEST_FILES = { + "Cr_noncolin.in": TEST_DIR / "test_pwscf_input_files/Cr_noncolin.in", + "Fe_start_ns_eig.in": TEST_DIR / "test_pwscf_input_files/Fe_start_ns_eig.in", + "LiI_vc_relax.in": TEST_DIR / "test_pwscf_input_files/LiI_vc_relax.in", + "Ni_surface.in": TEST_DIR / "test_pwscf_input_files/Ni_surface.in", + "TiO2_band_structure.in": TEST_DIR / "test_pwscf_input_files/TiO2_band_structure.in", + "TiO2_relax_freeze.in": TEST_DIR / "test_pwscf_input_files/TiO2_relax_freeze.in", + "VO2_M1_afm.in": TEST_DIR / "test_pwscf_input_files/VO2_M1_afm.in", + "VO2_M1_afm.xsf": TEST_DIR / "test_pwscf_input_files/VO2_M1_afm.xsf", + "WSe2_band_structure.in": TEST_DIR / "test_pwscf_input_files/WSe2_band_structure.in", + "README": TEST_DIR / "test_pwscf_input_files/README", + } + +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" + +@isolate_nexus_core +def test_input(tmp_path): # imports - import os import numpy as np - from .. import pwscf_input as pwi from ..developer import obj from ..structure import read_structure from ..physical_system import generate_physical_system from ..pwscf_input import check_new_variables,check_section_classes from ..pwscf_input import PwscfInput,generate_pwscf_input - - # directories - tpath = testing.setup_unit_test_output_directory('pwscf_input','test_input') - - # files - files = get_files() - - # divert logging function - divert_nexus_log() # definitions def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): @@ -161,14 +124,14 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): # test read - pwr = PwscfInput(files['Fe_start_ns_eig.in']) + pwr = PwscfInput(TEST_FILES['Fe_start_ns_eig.in']) pwc = pw.copy() pwc.standardize_types() check_pw_same(pwc,pwr,'compose','read') # test write - infile = os.path.join(tpath,'pwscf.in') + infile = tmp_path / 'pwscf.in' pw.write(infile) pw2 = PwscfInput() pw2.read(infile) @@ -177,17 +140,16 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): # test read/write/read reads = obj() - for infile in input_files: - read_path = files[infile] - write_path = os.path.join(tpath,infile) - if os.path.exists(write_path): - os.remove(write_path) - #end if + for input_file, file_path in TEST_FILES.items(): + if file_path.suffix != ".in": + continue + read_path = file_path + write_path = tmp_path / input_file pw = PwscfInput(read_path) pw.write(write_path) pw2 = PwscfInput(write_path) check_pw_same(pw,pw2,'read','write/read') - reads[infile] = pw + reads[input_file] = pw #end for @@ -196,9 +158,9 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): # based on sample_inputs/VO2_M1_afm.in infile = 'VO2_M1_afm.in' - struct_file = files['VO2_M1_afm.xsf'] - read_path = files[infile] - write_path = os.path.join(tpath,infile) + struct_file = TEST_FILES['VO2_M1_afm.xsf'] + read_path = TEST_FILES[infile] + write_path = tmp_path / infile s = read_structure(struct_file) s.elem[0] = 'V1' @@ -245,9 +207,6 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): generations[infile] = pw - if os.path.exists(write_path): - os.remove(write_path) - #end if pw.write(write_path) pw2 = PwscfInput(read_path) pw3 = PwscfInput(write_path) @@ -255,8 +214,8 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): # based on sample_inputs/Fe_start_ns_eig.in infile = 'Fe_start_ns_eig.in' - read_path = files[infile] - write_path = os.path.join(tpath,infile) + read_path = TEST_FILES[infile] + write_path = tmp_path / infile pw = generate_pwscf_input( selector = 'generic', @@ -310,16 +269,12 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): pw2 = compositions[infile] check_pw_same(pw,pw2,'generate','compose') - if os.path.exists(write_path): - os.remove(write_path) - #end if pw.write(write_path) pw3 = PwscfInput(write_path) pw4 = reads[infile] check_pw_same(pw3,pw4,'generate','read') - # based on sample_inputs/Fe_start_ns_eig.in # variant that uses direct pwscf array input pw = generate_pwscf_input( @@ -378,14 +333,7 @@ def check_pw_same(pw1_,pw2_,l1='pw1',l2='pw2'): check_pw_same(pwg,pw2,'generate','compose') pw3 = reads[infile] check_pw_same(pwg,pw3,'generate','read') - if os.path.exists(write_path): - os.remove(write_path) - #end if pw.write(write_path) pw4 = PwscfInput(write_path) check_pw_same(pwg,pw3,'generate','write') - - - # restore logging function - restore_nexus_log() #end def test_input diff --git a/nexus/nexus/tests/test_pwscf_postprocessor_analyzers.py b/nexus/nexus/tests/test_pwscf_postprocessor_analyzers.py index f098d76e09..7f4cc5c86c 100644 --- a/nexus/nexus/tests/test_pwscf_postprocessor_analyzers.py +++ b/nexus/nexus/tests/test_pwscf_postprocessor_analyzers.py @@ -1,24 +1,21 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_POSTPROCESSOR_ANALYZERS) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_POSTPROCESSOR_ANALYZERS) -from .. import testing -from ..testing import value_eq,object_eq,text_eq +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import object_eq,text_eq -def test_import(): - from ..pwscf_postprocessors import PPAnalyzer - from ..pwscf_postprocessors import DosAnalyzer - from ..pwscf_postprocessors import BandsAnalyzer - from ..pwscf_postprocessors import ProjwfcAnalyzer - from ..pwscf_postprocessors import CpppAnalyzer - from ..pwscf_postprocessors import PwexportAnalyzer -#end def test_import +TEST_FILES = { + "pwf.in": TEST_DIR / "test_pwscf_postprocessor_analyzers_files/pwf.in", + "pwf.out": TEST_DIR / "test_pwscf_postprocessor_analyzers_files/pwf.out", + } +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_empty_init(): @@ -38,19 +35,11 @@ def test_empty_init(): #end def test_empty_init - -def test_projwfc_analyzer(): - import os +def test_projwfc_analyzer(tmp_path): from ..developer import obj from ..pwscf_postprocessors import ProjwfcAnalyzer - tpath = testing.setup_unit_test_output_directory( - test = 'pwscf_postprocessor_analyzers', - subtest = 'test_projwfc_analyzer', - file_sets = ['pwf.in','pwf.out'], - ) - - projwfc_in = os.path.join(tpath,'pwf.in') + projwfc_in = TEST_FILES["pwf.in"] pa = ProjwfcAnalyzer(projwfc_in) @@ -164,11 +153,11 @@ def test_projwfc_analyzer(): assert(object_eq(pa.to_obj(),pa_ref)) - lowdin_file = os.path.join(tpath,'pwf.lowdin') + lowdin_file = tmp_path / 'pwf.lowdin' pa.write_lowdin(lowdin_file) - text = open(lowdin_file,'r').read() + text = lowdin_file.read_text() text_ref = ''' nup+ndn = 5.9977 @@ -197,11 +186,11 @@ def process_text(t): assert(text_eq(text,text_ref)) - lowdin_file = os.path.join(tpath,'pwf.lowdin_long') + lowdin_file = tmp_path / 'pwf.lowdin_long' pa.write_lowdin(lowdin_file,long=True) - text = open(lowdin_file,'r').read() + text = lowdin_file.read_text() text_ref = ''' nup+ndn = 5.9977 diff --git a/nexus/nexus/tests/test_pwscf_postprocessor_input.py b/nexus/nexus/tests/test_pwscf_postprocessor_input.py index c95422e5ca..e1acebab0d 100644 --- a/nexus/nexus/tests/test_pwscf_postprocessor_input.py +++ b/nexus/nexus/tests/test_pwscf_postprocessor_input.py @@ -1,12 +1,11 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_POSTPROCESSOR_INPUT) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_POSTPROCESSOR_INPUT) -from .. import testing -from ..testing import value_eq,object_eq,text_eq +from ..generic import generic_settings +generic_settings.raise_error = True + +from ..testing import object_eq projwfc_in = '''&projwfc @@ -17,17 +16,6 @@ -def test_import(): - from ..pwscf_postprocessors import PPInput,generate_pp_input - from ..pwscf_postprocessors import DosInput,generate_dos_input - from ..pwscf_postprocessors import BandsInput,generate_bands_input - from ..pwscf_postprocessors import ProjwfcInput,generate_projwfc_input - from ..pwscf_postprocessors import CpppInput,generate_cppp_input - from ..pwscf_postprocessors import PwexportInput,generate_pwexport_input -#end def test_import - - - def test_empty_init(): from ..pwscf_postprocessors import PPInput,generate_pp_input from ..pwscf_postprocessors import DosInput,generate_dos_input @@ -58,15 +46,12 @@ def test_empty_init(): -def test_read(): - import os +def test_read(tmp_path): from ..developer import obj from ..pwscf_postprocessors import ProjwfcInput - tpath = testing.setup_unit_test_output_directory('pwscf_postprocessor_input','test_read') - - infile_path = os.path.join(tpath,'projwfc.in') - open(infile_path,'w').write(projwfc_in) + infile_path = tmp_path / 'projwfc.in' + infile_path.write_text(projwfc_in) pi = ProjwfcInput(infile_path) @@ -82,17 +67,14 @@ def test_read(): -def test_write(): - import os +def test_write(tmp_path): from ..developer import obj from ..pwscf_postprocessors import ProjwfcInput - tpath = testing.setup_unit_test_output_directory('pwscf_postprocessor_input','test_write') - - infile_path = os.path.join(tpath,'projwfc.in') - open(infile_path,'w').write(projwfc_in) + infile_path = tmp_path / 'projwfc.in' + infile_path.write_text(projwfc_in) - write_path = os.path.join(tpath,'projwfc_write.in') + write_path = tmp_path / 'projwfc_write.in' pi_write = ProjwfcInput(infile_path) pi_write.write(write_path) diff --git a/nexus/nexus/tests/test_pwscf_postprocessor_simulations.py b/nexus/nexus/tests/test_pwscf_postprocessor_simulations.py index 88cdb30791..1f63bef0ec 100644 --- a/nexus/nexus/tests/test_pwscf_postprocessor_simulations.py +++ b/nexus/nexus/tests/test_pwscf_postprocessor_simulations.py @@ -1,14 +1,12 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_POSTPROCESSOR_SIMULATIONS) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_POSTPROCESSOR_SIMULATIONS) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from ..testing import clear_all_sims from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq def get_class_generators(): @@ -33,17 +31,6 @@ def get_class_generators(): -def test_import(): - from ..pwscf_postprocessors import PP,generate_pp - from ..pwscf_postprocessors import Dos,generate_dos - from ..pwscf_postprocessors import Bands,generate_bands - from ..pwscf_postprocessors import Projwfc,generate_projwfc - from ..pwscf_postprocessors import Cppp,generate_cppp - from ..pwscf_postprocessors import Pwexport,generate_pwexport -#end def test_import - - - def test_minimal_init(): from ..machines import job diff --git a/nexus/nexus/tests/test_pwscf_simulation.py b/nexus/nexus/tests/test_pwscf_simulation.py index 5e629b84eb..b3c6fe7161 100644 --- a/nexus/nexus/tests/test_pwscf_simulation.py +++ b/nexus/nexus/tests/test_pwscf_simulation.py @@ -1,21 +1,17 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_SIMULATION) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims -from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_SIMULATION) +from ..generic import generic_settings +generic_settings.raise_error = True +from pathlib import Path -pseudo_inputs = dict( - pseudo_dir = 'pseudopotentials', - pseudo_files_create = ['C.BFD.upf'], - ) +from . import isolate_nexus_core, create_pseudo_files +from nexus.nexus_base import nexus_core +from ..testing import clear_all_sims +from ..testing import failed,FailedTest +from ..testing import value_eq,object_eq def get_system(): @@ -55,13 +51,13 @@ def get_pwscf_sim(type='scf'): job = job(machine='ws1',cores=1), input_type = 'generic', calculation = 'scf', - input_dft = 'lda', - ecutwfc = 200, - conv_thr = 1e-8, + input_dft = 'lda', + ecutwfc = 200, + conv_thr = 1e-8, nosym = True, wf_collect = True, system = get_system(), - pseudos = ['C.BFD.upf'], + pseudos = ['C.BFD.upf'], nogamma = True, ) else: @@ -76,12 +72,6 @@ def get_pwscf_sim(type='scf'): -def test_import(): - from ..pwscf import Pwscf,generate_pwscf -#end def test_import - - - def test_minimal_init(): from ..machines import job from ..pwscf import Pwscf,generate_pwscf @@ -97,12 +87,17 @@ def test_minimal_init(): #end def test_minimal_init +@isolate_nexus_core +def test_check_result(tmp_path): + + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] -def test_check_result(): - tpath = testing.setup_unit_test_output_directory('pwscf_simulation','test_check_result',**pseudo_inputs) + create_pseudo_files(tmp_path, ["C.BFD.upf"]) sim = get_pwscf_sim('scf') - + assert(not sim.check_result('unknown',None)) assert(sim.check_result('charge_density',None)) assert(sim.check_result('restart',None)) @@ -110,15 +105,18 @@ def test_check_result(): assert(not sim.check_result('structure',None)) clear_all_sims() - restore_nexus() #end def test_check_result - -def test_get_result(): +@isolate_nexus_core +def test_get_result(tmp_path): from ..developer import NexusError - tpath = testing.setup_unit_test_output_directory('pwscf_simulation','test_get_result',**pseudo_inputs) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + + create_pseudo_files(tmp_path, ["C.BFD.upf"]) sim = get_pwscf_sim('scf') @@ -147,7 +145,7 @@ def test_get_result(): assert(set(result.keys())==set(result_ref.keys())) for k,path in result.items(): - path = path.replace(tpath,'').lstrip('/') + path = path.replace(str(tmp_path),'').lstrip('/') assert(path==result_ref[k]) #end for @@ -159,19 +157,23 @@ def test_get_result(): assert(set(result.keys())==set(result_ref.keys())) for k,path in result.items(): - path = path.replace(tpath,'').lstrip('/') + path = path.replace(str(tmp_path),'').lstrip('/') assert(path==result_ref[k]) #end for clear_all_sims() - restore_nexus() #end def test_get_result - -def test_incorporate_result(): +@isolate_nexus_core +def test_incorporate_result(tmp_path): from ..developer import obj - tpath = testing.setup_unit_test_output_directory('pwscf_simulation','test_incorporate_result',**pseudo_inputs) + + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + + create_pseudo_files(tmp_path, ["C.BFD.upf"]) sim = get_pwscf_sim('scf') @@ -195,7 +197,7 @@ def test_incorporate_result(): assert(c.restart_mode=='restart') del c.restart_mode assert(object_eq(sim.to_obj(),sim_start)) - + # structure altered_structure = sim.system.structure.copy() altered_structure.pos += 0.1 @@ -218,21 +220,23 @@ def test_incorporate_result(): assert(object_eq(sim.to_obj(),sim_ref)) clear_all_sims() - restore_nexus() #end def test_incorporate_result +@isolate_nexus_core +def test_check_sim_status(tmp_path): + + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] -def test_check_sim_status(): - import os - tpath = testing.setup_unit_test_output_directory('pwscf_simulation','test_check_sim_status',**pseudo_inputs) + create_pseudo_files(tmp_path, ["C.BFD.upf"]) sim = get_pwscf_sim('scf') - assert(sim.locdir.rstrip('/')==os.path.join(tpath,'scf').rstrip('/')) - if not os.path.exists(sim.locdir): - os.makedirs(sim.locdir) - #end if + sim_dir = Path(sim.locdir).resolve() + assert(sim_dir == (tmp_path / 'scf').resolve()) + sim_dir.mkdir() assert(not sim.finished) @@ -246,23 +250,17 @@ def test_check_sim_status(): assert(not sim.finished) - out_path = os.path.join(tpath,'scf',sim.outfile) - - out_text = '' - outfile = open(out_path,'w') - outfile.write(out_text) - outfile.close() - assert(os.path.exists(out_path)) + out_path = sim_dir / sim.outfile + out_path.touch() + assert(out_path.exists()) sim.check_sim_status() assert(not sim.finished) - out_text = 'JOB DONE' - outfile = open(out_path,'w') - outfile.write(out_text) - outfile.close() - assert(out_text in open(out_path,'r').read()) + out_text = "JOB DONE" + out_path.write_text(out_text) + assert(out_text in out_path.read_text()) sim.check_sim_status() @@ -270,6 +268,5 @@ def test_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_check_sim_status diff --git a/nexus/nexus/tests/test_pyscf_analyzer.py b/nexus/nexus/tests/test_pyscf_analyzer.py index 3094e9e36d..735417d7f5 100644 --- a/nexus/nexus/tests/test_pyscf_analyzer.py +++ b/nexus/nexus/tests/test_pyscf_analyzer.py @@ -1,14 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PYSCF_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PYSCF_ANALYZER) - -def test_import(): - from ..pyscf_analyzer import PyscfAnalyzer -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True diff --git a/nexus/nexus/tests/test_pyscf_input.py b/nexus/nexus/tests/test_pyscf_input.py index 7a13b17fb2..34091f1210 100644 --- a/nexus/nexus/tests/test_pyscf_input.py +++ b/nexus/nexus/tests/test_pyscf_input.py @@ -1,12 +1,11 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PYSCF_INPUT) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PYSCF_INPUT) -from .. import testing -from ..testing import value_eq,object_eq,text_eq +from ..generic import generic_settings +generic_settings.raise_error = True + +from ..testing import object_eq,text_eq mno_poscar = '''MnO Crystal @@ -46,11 +45,6 @@ ''' -def test_import(): - from ..pyscf_input import PyscfInput,generate_pyscf_input -#end def test_import - - def test_empty_init(): from ..developer import obj from ..pyscf_input import PyscfInput,generate_pyscf_input @@ -76,20 +70,17 @@ def test_empty_init(): -def test_generate(): - import os +def test_generate(tmp_path): from ..developer import obj from ..physical_system import generate_physical_system from ..pyscf_input import generate_pyscf_input - tpath = testing.setup_unit_test_output_directory('pyscf_input','test_generate') - # water molecule - xyz_path = os.path.join(tpath,'H2O.xyz') - template_path = os.path.join(tpath,'scf_template.py') + xyz_path = tmp_path / 'H2O.xyz' + template_path = tmp_path / 'scf_template.py' - open(xyz_path,'w').write(h2o_xyz) - open(template_path,'w').write(scf_template) + xyz_path.write_text(h2o_xyz) + template_path.write_text(scf_template) system = generate_physical_system( structure = xyz_path, @@ -204,9 +195,9 @@ def test_generate(): assert(object_eq(pi.to_obj(),ref_internal)) # water molecule without template - xyz_path = os.path.join(tpath,'H2O.xyz') + xyz_path = tmp_path / 'H2O.xyz' - open(xyz_path,'w').write(h2o_xyz) + xyz_path.write_text(h2o_xyz) system = generate_physical_system( structure = xyz_path, @@ -283,9 +274,9 @@ def test_generate(): # MnO crystal without template - poscar_path = os.path.join(tpath,'MnO.POSCAR') + poscar_path = tmp_path / 'MnO.POSCAR' - open(poscar_path,'w').write(mno_poscar) + poscar_path.write_text(mno_poscar) system = generate_physical_system( structure = poscar_path, @@ -401,26 +392,21 @@ def test_generate(): del pi.calculation del pi.template assert(object_eq(pi.to_obj(),ref_internal)) - - #end def test_generate -def test_write(): - import os +def test_write(tmp_path): from ..developer import obj from ..physical_system import generate_physical_system from ..pyscf_input import generate_pyscf_input - tpath = testing.setup_unit_test_output_directory('pyscf_input','test_write') - # water molecule - xyz_path = os.path.join(tpath,'H2O.xyz') - template_path = os.path.join(tpath,'scf_template.py') + xyz_path = tmp_path / 'H2O.xyz' + template_path = tmp_path / 'scf_template.py' - open(xyz_path,'w').write(h2o_xyz) - open(template_path,'w').write(scf_template) + xyz_path.write_text(h2o_xyz) + template_path.write_text(scf_template) system = generate_physical_system( structure = xyz_path, @@ -438,13 +424,13 @@ def test_write(): save_qmc = True, ) - write_path = os.path.join(tpath,'h2o.py') + write_path = tmp_path / 'h2o.py' pi.write(write_path) - assert(os.path.exists(write_path)) + assert(write_path.exists()) - text = open(write_path,'r').read().strip() + text = write_path.read_text().strip() ref_text = ''' #! /usr/bin/env python3 @@ -512,13 +498,13 @@ def test_write(): save_qmc = True, ) - write_path = os.path.join(tpath,'diamond.py') + write_path = tmp_path / 'diamond.py' pi.write(write_path) - assert(os.path.exists(write_path)) + assert(write_path.exists()) - text = open(write_path,'r').read() + text = write_path.read_text() ref_text = ''' #! /usr/bin/env python3 diff --git a/nexus/nexus/tests/test_pyscf_simulation.py b/nexus/nexus/tests/test_pyscf_simulation.py index 0eb0f095e3..cd5015e377 100644 --- a/nexus/nexus/tests/test_pyscf_simulation.py +++ b/nexus/nexus/tests/test_pyscf_simulation.py @@ -1,14 +1,21 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.PYSCF_SIMULATION) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.PYSCF_SIMULATION) + +from ..generic import generic_settings, obj +generic_settings.raise_error = True + +from pathlib import Path +from . import isolate_nexus_core, TEST_DIR +from nexus.nexus_base import nexus_core +from nexus.physical_system import generate_physical_system +from nexus.structure import generate_trimer_structure +from ..testing import clear_all_sims from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq + +TEST_FILES = { + "scf_template.py": TEST_DIR / "test_pyscf_simulation_files/scf_template.py", + } def get_pyscf_sim(**kwargs): @@ -27,12 +34,6 @@ def get_pyscf_sim(**kwargs): -def test_import(): - from ..pyscf_sim import Pyscf,generate_pyscf -#end def test_import - - - def test_minimal_init(): from ..machines import job from ..pyscf_sim import Pyscf,generate_pyscf @@ -72,22 +73,21 @@ def test_check_result(): #end def test_check_result - -def test_get_result(): - import os - from ..developer import NexusError, obj +@isolate_nexus_core +def test_get_result(tmp_path): + from ..developer import NexusError from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('pyscf_simulation','test_get_result',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] nexus_core.runs = '' template_file = 'scf_template.py' template_text = 'template $chkfile' - template_filepath = os.path.join(tpath,template_file) - f = open(template_filepath,'w') - f.write(template_text) - f.close() + template_filepath = tmp_path / template_file + template_filepath.write_text(template_text) sim = get_pyscf_sim( prefix = 'scf', @@ -108,24 +108,80 @@ def test_get_result(): result = sim.get_result('orbitals',None) - assert(result.h5_file.replace(tpath,'').lstrip('/')=='scf.h5') + assert(result.h5_file.replace(str(tmp_path),'').lstrip('/')=='scf.h5') result = sim.get_result('wavefunction',None) - assert(result.chkfile.replace(tpath,'').lstrip('/')=='scf.chk') + assert(result.chkfile.replace(str(tmp_path),'').lstrip('/')=='scf.chk') clear_all_sims() - restore_nexus() #end def test_get_result -def test_check_sim_status(): - sim = get_pyscf_sim() +@isolate_nexus_core +def test_check_sim_status(tmp_path): + """Check that ``check_sim_status`` catches failures. + + This tests the case that a user has installed PySCF, but has not + installed ``pyscf-dispersion`` with it, then tries to import it. + """ + + nexus_core.runs = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + + # Water + structure = generate_trimer_structure( + trimer = ["O", "H", "H"], + units = "A", + separation = [1.0, 1.0], + angle = 104.5, + ) + + system = generate_physical_system( + structure = structure, + ) + + sim = get_pyscf_sim( + identifier = 'scf', + path = 'scf', + template = TEST_FILES["scf_template.py"], + mole = obj( + verbose = 5, + basis = 'ccpvtz', + symmetry = True, + ), + save_qmc = True, + system = system, + ) + + sim_dir = Path(sim.locdir).resolve() + assert(sim_dir == (tmp_path / 'scf').resolve()) + sim_dir.mkdir() + + assert(not sim.failed) + assert(not sim.finished) + + try: + sim.check_sim_status() + except IOError: + None + except Exception as e: + raise e assert(not sim.failed) assert(not sim.finished) + out_path = sim_dir / sim.outfile + out_path.touch() + assert(out_path.exists()) + + err_path = sim_dir / sim.errfile + err_path.touch() + assert(err_path.exists()) + sim.check_sim_status() assert(not sim.failed) @@ -138,5 +194,19 @@ def test_check_sim_status(): assert(not sim.failed) assert(sim.finished) + err_text = """ +Traceback (most recent call last): + File "/home/runs/scf/scf.py", line 2, in + from pyscf import dispersion +ImportError: cannot import name 'dispersion' from 'pyscf' (/home/.venv/lib/python3.14/site-packages/pyscf/__init__.py) +""" + err_path.write_text(err_text) + assert(err_text in err_path.read_text()) + + sim.check_sim_status() + + assert(sim.finished) + assert(sim.failed) + clear_all_sims() #end def test_check_sim_status diff --git a/nexus/nexus/tests/test_pyscf_simulation_files/scf_template.py b/nexus/nexus/tests/test_pyscf_simulation_files/scf_template.py new file mode 100644 index 0000000000..764284d449 --- /dev/null +++ b/nexus/nexus/tests/test_pyscf_simulation_files/scf_template.py @@ -0,0 +1,10 @@ +#! /usr/bin/env python3 +from pyscf import dispersion +from pyscf import scf + + +# Nexus expands this with Mole info +$system + +mf = scf.RHF(mol) +mf.kernel() diff --git a/nexus/nexus/tests/test_qdens.py b/nexus/nexus/tests/test_qdens.py index bf4e554fa8..c2ee0fbc0a 100644 --- a/nexus/nexus/tests/test_qdens.py +++ b/nexus/nexus/tests/test_qdens.py @@ -1,161 +1,191 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QDENS) -except ImportError: - pass - -from .. import versions -from .. import testing -from ..testing import execute,text_eq,check_value_eq - - -if versions.h5py_available: - def test_density(): - import os - - tpath = testing.setup_unit_test_output_directory('qdens','test_density') - - exe = testing.executable_path('qdens') - - qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/dmc') - command = 'rsync -a {} {}'.format(qa_files_path,tpath) - out,err,rc = execute(command) - assert(rc==0) - dmc_path = os.path.join(tpath,'dmc') - dmc_infile = os.path.join(dmc_path,'dmc.in.xml') - assert(os.path.exists(dmc_infile)) - - files_bef = ''' - dmc.err dmc.s000.scalar.dat dmc.s001.stat.h5 dmc.s003.scalar.dat - dmc.in.xml dmc.s000.stat.h5 dmc.s002.scalar.dat dmc.s003.stat.h5 - dmc.out dmc.s001.scalar.dat dmc.s002.stat.h5 - '''.split() - - assert(check_value_eq(set(os.listdir(dmc_path)),set(files_bef))) - - command = '{0} -v -e 4 -f xsf -i {1}/dmc.in.xml {1}/*stat.h5'.format(exe,dmc_path) - - out,err,rc = execute(command) - - files_aft = ''' - dmc.err dmc.s001.stat.h5 - dmc.in.xml dmc.s002.scalar.dat - dmc.out dmc.s002.SpinDensity_d-err.xsf - dmc.s000.scalar.dat dmc.s002.SpinDensity_d+err.xsf - dmc.s000.SpinDensity_d-err.xsf dmc.s002.SpinDensity_d.xsf - dmc.s000.SpinDensity_d+err.xsf dmc.s002.SpinDensity_u-d-err.xsf - dmc.s000.SpinDensity_d.xsf dmc.s002.SpinDensity_u-d+err.xsf - dmc.s000.SpinDensity_u-d-err.xsf dmc.s002.SpinDensity_u+d-err.xsf - dmc.s000.SpinDensity_u-d+err.xsf dmc.s002.SpinDensity_u+d+err.xsf - dmc.s000.SpinDensity_u+d-err.xsf dmc.s002.SpinDensity_u-d.xsf - dmc.s000.SpinDensity_u+d+err.xsf dmc.s002.SpinDensity_u+d.xsf - dmc.s000.SpinDensity_u-d.xsf dmc.s002.SpinDensity_u-err.xsf - dmc.s000.SpinDensity_u+d.xsf dmc.s002.SpinDensity_u+err.xsf - dmc.s000.SpinDensity_u-err.xsf dmc.s002.SpinDensity_u.xsf - dmc.s000.SpinDensity_u+err.xsf dmc.s002.stat.h5 - dmc.s000.SpinDensity_u.xsf dmc.s003.scalar.dat - dmc.s000.stat.h5 dmc.s003.SpinDensity_d-err.xsf - dmc.s001.scalar.dat dmc.s003.SpinDensity_d+err.xsf - dmc.s001.SpinDensity_d-err.xsf dmc.s003.SpinDensity_d.xsf - dmc.s001.SpinDensity_d+err.xsf dmc.s003.SpinDensity_u-d-err.xsf - dmc.s001.SpinDensity_d.xsf dmc.s003.SpinDensity_u-d+err.xsf - dmc.s001.SpinDensity_u-d-err.xsf dmc.s003.SpinDensity_u+d-err.xsf - dmc.s001.SpinDensity_u-d+err.xsf dmc.s003.SpinDensity_u+d+err.xsf - dmc.s001.SpinDensity_u+d-err.xsf dmc.s003.SpinDensity_u-d.xsf - dmc.s001.SpinDensity_u+d+err.xsf dmc.s003.SpinDensity_u+d.xsf - dmc.s001.SpinDensity_u-d.xsf dmc.s003.SpinDensity_u-err.xsf - dmc.s001.SpinDensity_u+d.xsf dmc.s003.SpinDensity_u+err.xsf - dmc.s001.SpinDensity_u-err.xsf dmc.s003.SpinDensity_u.xsf - dmc.s001.SpinDensity_u+err.xsf dmc.s003.stat.h5 - dmc.s001.SpinDensity_u.xsf - '''.split() - - assert(check_value_eq(set(os.listdir(dmc_path)),set(files_aft),verbose=True)) - - tot_file = os.path.join(dmc_path,'dmc.s003.SpinDensity_u+d.xsf') - pol_file = os.path.join(dmc_path,'dmc.s003.SpinDensity_u-d.xsf') - - tot = open(tot_file,'r').read() - pol = open(pol_file,'r').read() - - tot_ref = ''' - CRYSTAL - PRIMVEC - 1.78500000 1.78500000 0.00000000 - -0.00000000 1.78500000 1.78500000 - 1.78500000 -0.00000000 1.78500000 - PRIMCOORD - 2 1 - 6 0.00000000 0.00000000 0.00000000 - 6 0.89250000 0.89250000 0.89250000 - BEGIN_BLOCK_DATAGRID_3D - density - BEGIN_DATAGRID_3D_density - 4 4 4 - 0.59500000 0.59500000 0.59500000 - 1.78500000 1.78500000 0.00000000 - -0.00000000 1.78500000 1.78500000 - 1.78500000 -0.00000000 1.78500000 - 0.73126076 0.62407496 0.51676366 0.73126076 - 0.62575089 0.19225114 0.18686389 0.62575089 - 0.51847569 0.18457799 0.42203355 0.51847569 - 0.73126076 0.62407496 0.51676366 0.73126076 - 0.62659840 0.19325900 0.18422995 0.62659840 - 0.19219866 0.04873728 0.13184395 0.19219866 - 0.18474638 0.13013188 0.10227670 0.18474638 - 0.62659840 0.19325900 0.18422995 0.62659840 - 0.51793019 0.18615766 0.41806405 0.51793019 - 0.18425005 0.13092538 0.10088238 0.18425005 - 0.41967003 0.10133434 0.14471118 0.41967003 - 0.51793019 0.18615766 0.41806405 0.51793019 - 0.73126076 0.62407496 0.51676366 0.73126076 - 0.62575089 0.19225114 0.18686389 0.62575089 - 0.51847569 0.18457799 0.42203355 0.51847569 - 0.73126076 0.62407496 0.51676366 0.73126076 - END_DATAGRID_3D_density - END_BLOCK_DATAGRID_3D - ''' - - pol_ref = ''' - CRYSTAL - PRIMVEC - 1.78500000 1.78500000 0.00000000 - -0.00000000 1.78500000 1.78500000 - 1.78500000 -0.00000000 1.78500000 - PRIMCOORD - 2 1 - 6 0.00000000 0.00000000 0.00000000 - 6 0.89250000 0.89250000 0.89250000 - BEGIN_BLOCK_DATAGRID_3D - density - BEGIN_DATAGRID_3D_density - 4 4 4 - 0.59500000 0.59500000 0.59500000 - 1.78500000 1.78500000 0.00000000 - -0.00000000 1.78500000 1.78500000 - 1.78500000 -0.00000000 1.78500000 - 0.00106753 0.00015792 -0.00122859 0.00106753 - -0.00003402 0.00018762 -0.00051347 -0.00003402 - 0.00154254 0.00067654 0.00073434 0.00154254 - 0.00106753 0.00015792 -0.00122859 0.00106753 - 0.00263956 0.00079744 -0.00118289 0.00263956 - -0.00039348 -0.00026396 -0.00069392 -0.00039348 - 0.00087929 0.00000719 0.00113934 0.00087929 - 0.00263956 0.00079744 -0.00118289 0.00263956 - -0.00013655 -0.00041508 -0.00235212 -0.00013655 - 0.00003805 -0.00025962 -0.00133495 0.00003805 - 0.00040692 0.00051699 -0.00198263 0.00040692 - -0.00013655 -0.00041508 -0.00235212 -0.00013655 - 0.00106753 0.00015792 -0.00122859 0.00106753 - -0.00003402 0.00018762 -0.00051347 -0.00003402 - 0.00154254 0.00067654 0.00073434 0.00154254 - 0.00106753 0.00015792 -0.00122859 0.00106753 - END_DATAGRID_3D_density - END_BLOCK_DATAGRID_3D - ''' - - assert(text_eq(tot,tot_ref,atol=1e-7)) - assert(text_eq(pol,pol_ref,atol=1e-7)) - #end def test_density -#end if +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QDENS) + +from ..generic import generic_settings +generic_settings.raise_error = True + + +from . import TEST_DIR +import shutil +from ..testing import execute, text_eq + + +def test_density(tmp_path): + + exe = TEST_DIR.parent / "bin/qdens" + + qa_files_path = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma" + shutil.copytree(qa_files_path, tmp_path, dirs_exist_ok=True) + + dmc_path = tmp_path / 'dmc' + + files_bef = ( + dmc_path / "dmc.s000.stat.h5", + dmc_path / "dmc.s000.scalar.dat", + dmc_path / "dmc.s001.stat.h5", + dmc_path / "dmc.s001.scalar.dat", + dmc_path / "dmc.s002.stat.h5", + dmc_path / "dmc.s002.scalar.dat", + dmc_path / "dmc.s003.stat.h5", + dmc_path / "dmc.s003.scalar.dat", + dmc_path / "dmc.in.xml", + dmc_path / "dmc.out", + dmc_path / "dmc.err", + ) + + assert(set(dmc_path.iterdir()) == set(files_bef)) + + command = f'{exe} -v -e 4 -f xsf -i {dmc_path}/dmc.in.xml {dmc_path}/*stat.h5' + + out,err,rc = execute(command) + + files_aft = ( + tmp_path / "dmc/dmc.err", + tmp_path / "dmc/dmc.in.xml", + tmp_path / "dmc/dmc.out", + tmp_path / "dmc/dmc.s000.scalar.dat", + tmp_path / "dmc/dmc.s000.SpinDensity_d+err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_d-err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_d.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u+d+err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u+d-err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u-d+err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u-d-err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u+d.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u-d.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u+err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u-err.xsf", + tmp_path / "dmc/dmc.s000.SpinDensity_u.xsf", + tmp_path / "dmc/dmc.s000.stat.h5", + tmp_path / "dmc/dmc.s001.scalar.dat", + tmp_path / "dmc/dmc.s001.SpinDensity_d+err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_d-err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_d.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u+d+err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u+d-err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u-d+err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u-d-err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u+d.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u-d.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u+err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u-err.xsf", + tmp_path / "dmc/dmc.s001.SpinDensity_u.xsf", + tmp_path / "dmc/dmc.s001.stat.h5", + tmp_path / "dmc/dmc.s002.scalar.dat", + tmp_path / "dmc/dmc.s002.SpinDensity_d+err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_d-err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_d.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u+d+err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u+d-err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u-d+err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u-d-err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u+d.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u-d.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u+err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u-err.xsf", + tmp_path / "dmc/dmc.s002.SpinDensity_u.xsf", + tmp_path / "dmc/dmc.s002.stat.h5", + tmp_path / "dmc/dmc.s003.scalar.dat", + tmp_path / "dmc/dmc.s003.SpinDensity_d+err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_d-err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_d.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u+d+err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u+d-err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u-d+err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u-d-err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u+d.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u-d.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u+err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u-err.xsf", + tmp_path / "dmc/dmc.s003.SpinDensity_u.xsf", + tmp_path / "dmc/dmc.s003.stat.h5", + ) + + assert(set(dmc_path.iterdir()) == set(files_aft)) + + tot_file = dmc_path / 'dmc.s003.SpinDensity_u+d.xsf' + pol_file = dmc_path / 'dmc.s003.SpinDensity_u-d.xsf' + + tot = tot_file.read_text() + pol = pol_file.read_text() + + tot_ref = ''' + CRYSTAL + PRIMVEC + 1.78500000 1.78500000 0.00000000 + -0.00000000 1.78500000 1.78500000 + 1.78500000 -0.00000000 1.78500000 + PRIMCOORD + 2 1 + 6 0.00000000 0.00000000 0.00000000 + 6 0.89250000 0.89250000 0.89250000 + BEGIN_BLOCK_DATAGRID_3D + density + BEGIN_DATAGRID_3D_density + 4 4 4 + 0.59500000 0.59500000 0.59500000 + 1.78500000 1.78500000 0.00000000 + -0.00000000 1.78500000 1.78500000 + 1.78500000 -0.00000000 1.78500000 + 0.73126076 0.62407496 0.51676366 0.73126076 + 0.62575089 0.19225114 0.18686389 0.62575089 + 0.51847569 0.18457799 0.42203355 0.51847569 + 0.73126076 0.62407496 0.51676366 0.73126076 + 0.62659840 0.19325900 0.18422995 0.62659840 + 0.19219866 0.04873728 0.13184395 0.19219866 + 0.18474638 0.13013188 0.10227670 0.18474638 + 0.62659840 0.19325900 0.18422995 0.62659840 + 0.51793019 0.18615766 0.41806405 0.51793019 + 0.18425005 0.13092538 0.10088238 0.18425005 + 0.41967003 0.10133434 0.14471118 0.41967003 + 0.51793019 0.18615766 0.41806405 0.51793019 + 0.73126076 0.62407496 0.51676366 0.73126076 + 0.62575089 0.19225114 0.18686389 0.62575089 + 0.51847569 0.18457799 0.42203355 0.51847569 + 0.73126076 0.62407496 0.51676366 0.73126076 + END_DATAGRID_3D_density + END_BLOCK_DATAGRID_3D + ''' + + pol_ref = ''' + CRYSTAL + PRIMVEC + 1.78500000 1.78500000 0.00000000 + -0.00000000 1.78500000 1.78500000 + 1.78500000 -0.00000000 1.78500000 + PRIMCOORD + 2 1 + 6 0.00000000 0.00000000 0.00000000 + 6 0.89250000 0.89250000 0.89250000 + BEGIN_BLOCK_DATAGRID_3D + density + BEGIN_DATAGRID_3D_density + 4 4 4 + 0.59500000 0.59500000 0.59500000 + 1.78500000 1.78500000 0.00000000 + -0.00000000 1.78500000 1.78500000 + 1.78500000 -0.00000000 1.78500000 + 0.00106753 0.00015792 -0.00122859 0.00106753 + -0.00003402 0.00018762 -0.00051347 -0.00003402 + 0.00154254 0.00067654 0.00073434 0.00154254 + 0.00106753 0.00015792 -0.00122859 0.00106753 + 0.00263956 0.00079744 -0.00118289 0.00263956 + -0.00039348 -0.00026396 -0.00069392 -0.00039348 + 0.00087929 0.00000719 0.00113934 0.00087929 + 0.00263956 0.00079744 -0.00118289 0.00263956 + -0.00013655 -0.00041508 -0.00235212 -0.00013655 + 0.00003805 -0.00025962 -0.00133495 0.00003805 + 0.00040692 0.00051699 -0.00198263 0.00040692 + -0.00013655 -0.00041508 -0.00235212 -0.00013655 + 0.00106753 0.00015792 -0.00122859 0.00106753 + -0.00003402 0.00018762 -0.00051347 -0.00003402 + 0.00154254 0.00067654 0.00073434 0.00154254 + 0.00106753 0.00015792 -0.00122859 0.00106753 + END_DATAGRID_3D_density + END_BLOCK_DATAGRID_3D + ''' + + assert(text_eq(tot,tot_ref,atol=1e-7)) + assert(text_eq(pol,pol_ref,atol=1e-7)) +#end def test_density diff --git a/nexus/nexus/tests/test_qdens_radial.py b/nexus/nexus/tests/test_qdens_radial.py index 7ea2f25eb3..4128943cbc 100644 --- a/nexus/nexus/tests/test_qdens_radial.py +++ b/nexus/nexus/tests/test_qdens_radial.py @@ -1,152 +1,146 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QDENS_RADIAL) -except ImportError: - pass - -from .. import versions -from .. import testing +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QDENS_RADIAL) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from . import TEST_DIR from ..testing import execute,text_eq,check_value_eq -if versions.spglib_available: - def test_radial_density(): - import os - - tpath = testing.setup_unit_test_output_directory('qdens_radial','test_radial_density') - - exe = testing.executable_path('qdens-radial') - - qr_vmc_files_path = testing.unit_test_file_path('qdens_radial','diamond_twist/vmc') - command = 'rsync -a {} {}'.format(qr_vmc_files_path,tpath) - out,err,rc = execute(command) - assert(rc==0) - vmc_path = os.path.join(tpath,'vmc') - vmc_infile = os.path.join(vmc_path,'vmc.g000.twistnum_0.in.xml') - assert(os.path.exists(vmc_infile)) - vmc_infile = os.path.join(vmc_path,'vmc.g001.twistnum_1.in.xml') - assert(os.path.exists(vmc_infile)) - vmc_infile = os.path.join(vmc_path,'vmc.g002.twistnum_2.in.xml') - assert(os.path.exists(vmc_infile)) - vmc_infile = os.path.join(vmc_path,'vmc.g003.twistnum_3.in.xml') - assert(os.path.exists(vmc_infile)) - - files_bef = ''' - vmc.avg.s000.SpinDensity_u+d+err.xsf vmc.avg.s000.SpinDensity_u+d-err.xsf - vmc.avg.s000.SpinDensity_u+d.xsf vmc.g000.twistnum_0.in.xml - vmc.g000.s000.scalar.dat vmc.g001.s000.scalar.dat - vmc.g000.twistnum_0.in.g000.qmc vmc.g001.twistnum_1.in.g001.qmc - vmc.g001.twistnum_1.in.xml vmc.g002.twistnum_2.in.xml - vmc.g002.s000.scalar.dat vmc.g003.s000.scalar.dat - vmc.g002.twistnum_2.in.g002.qmc vmc.g003.twistnum_3.in.g003.qmc - vmc.g003.twistnum_3.in.xml vmc.out - vmc.in vmc.info.xml - '''.split() - - qr_dmc_files_path = testing.unit_test_file_path('qdens_radial','diamond_twist/dmc') - command = 'rsync -a {} {}'.format(qr_dmc_files_path,tpath) - out,err,rc = execute(command) - assert(rc==0) - dmc_path = os.path.join(tpath,'dmc') - dmc_infile = os.path.join(dmc_path,'dmc.g000.twistnum_0.in.xml') - assert(os.path.exists(dmc_infile)) - dmc_infile = os.path.join(dmc_path,'dmc.g001.twistnum_1.in.xml') - assert(os.path.exists(dmc_infile)) - dmc_infile = os.path.join(dmc_path,'dmc.g002.twistnum_2.in.xml') - assert(os.path.exists(dmc_infile)) - dmc_infile = os.path.join(dmc_path,'dmc.g003.twistnum_3.in.xml') - assert(os.path.exists(dmc_infile)) - - files_bef = ''' - dmc.avg.s001.SpinDensity_u+d+err.xsf dmc.avg.s001.SpinDensity_u+d-err.xsf - dmc.avg.s001.SpinDensity_u+d.xsf dmc.g001.s001.scalar.dat - dmc.g000.s000.scalar.dat dmc.g000.s001.scalar.dat - dmc.g000.twistnum_0.in.g000.qmc dmc.g001.twistnum_1.in.g001.qmc - dmc.g000.twistnum_0.in.xml dmc.g001.twistnum_1.in.xml - dmc.g001.s000.scalar.dat dmc.g002.s000.scalar.dat - dmc.g002.s001.scalar.dat dmc.g003.s001.scalar.dat - dmc.g002.twistnum_2.in.g002.qmc dmc.g003.twistnum_3.in.g003.qmc - dmc.g002.twistnum_2.in.xml dmc.g003.twistnum_3.in.xml - dmc.g003.s000.scalar.dat dmc.in - dmc.out - '''.split() - - assert(check_value_eq(set(os.listdir(dmc_path)),set(files_bef))) +def test_radial_density(): + _ = pytest.importorskip("spglib") + import os + + exe = TEST_DIR.parent / "bin/qdens-radial" + + vmc_path = TEST_DIR / "test_qdens_radial_files/diamond_twist/vmc" + + vmc_files_bef = ( + vmc_path / "vmc.avg.s000.SpinDensity_u+d+err.xsf", + vmc_path / "vmc.avg.s000.SpinDensity_u+d-err.xsf", + vmc_path / "vmc.avg.s000.SpinDensity_u+d.xsf", + vmc_path / "vmc.g000.s000.scalar.dat", + vmc_path / "vmc.g001.s000.scalar.dat", + vmc_path / "vmc.g002.s000.scalar.dat", + vmc_path / "vmc.g003.s000.scalar.dat", + vmc_path / "vmc.g000.twistnum_0.in.g000.qmc", + vmc_path / "vmc.g001.twistnum_1.in.g001.qmc", + vmc_path / "vmc.g002.twistnum_2.in.g002.qmc", + vmc_path / "vmc.g003.twistnum_3.in.g003.qmc", + vmc_path / "vmc.g000.twistnum_0.in.xml", + vmc_path / "vmc.g001.twistnum_1.in.xml", + vmc_path / "vmc.g002.twistnum_2.in.xml", + vmc_path / "vmc.g003.twistnum_3.in.xml", + vmc_path / "vmc.in", + vmc_path / "vmc.out", + vmc_path / "vmc.info.xml", + ) + + assert(check_value_eq(set(vmc_path.iterdir()),set(vmc_files_bef))) + + dmc_path = TEST_DIR / "test_qdens_radial_files/diamond_twist/dmc" + + dmc_files_bef = ( + dmc_path / "dmc.avg.s001.SpinDensity_u+d+err.xsf", + dmc_path / "dmc.avg.s001.SpinDensity_u+d-err.xsf", + dmc_path / "dmc.avg.s001.SpinDensity_u+d.xsf", + dmc_path / "dmc.g000.s000.scalar.dat", + dmc_path / "dmc.g000.s001.scalar.dat", + dmc_path / "dmc.g001.s000.scalar.dat", + dmc_path / "dmc.g001.s001.scalar.dat", + dmc_path / "dmc.g002.s000.scalar.dat", + dmc_path / "dmc.g002.s001.scalar.dat", + dmc_path / "dmc.g003.s000.scalar.dat", + dmc_path / "dmc.g003.s001.scalar.dat", + dmc_path / "dmc.g000.twistnum_0.in.g000.qmc", + dmc_path / "dmc.g001.twistnum_1.in.g001.qmc", + dmc_path / "dmc.g002.twistnum_2.in.g002.qmc", + dmc_path / "dmc.g003.twistnum_3.in.g003.qmc", + dmc_path / "dmc.g000.twistnum_0.in.xml", + dmc_path / "dmc.g001.twistnum_1.in.xml", + dmc_path / "dmc.g002.twistnum_2.in.xml", + dmc_path / "dmc.g003.twistnum_3.in.xml", + dmc_path / "dmc.in", + dmc_path / "dmc.out", + ) + + assert(check_value_eq(set(dmc_path.iterdir()),set(dmc_files_bef))) # VMC non-cumulative - command = '{0} -s C -r 0.6 {1}/vmc.avg.s000.SpinDensity_u+d.xsf'.format(exe,vmc_path) - out,err,rc = execute(command) + command = f'{exe} -s C -r 0.6 {vmc_path}/vmc.avg.s000.SpinDensity_u+d.xsf' + out,err,rc = execute(command) - # Assert that return code is 0 - assert(rc==0) + # Assert that return code is 0 + assert(rc==0) - # Assert that output is consistent with reference - out_ref = ''' + # Assert that output is consistent with reference + out_ref = ''' Norm: tot = 8.00000003 - + Non-Cumulative Value of C Species at Cutoff 0.6 is: 4.77326491 ''' - assert(text_eq(out,out_ref)) + assert(text_eq(out,out_ref)) # VMC cumulative - command = '{0} -s C -r 0.6 -c {1}/vmc.avg.s000.SpinDensity_u+d.xsf'.format(exe,vmc_path) - out,err,rc = execute(command) + command = f'{exe} -s C -r 0.6 -c {vmc_path}/vmc.avg.s000.SpinDensity_u+d.xsf' + out,err,rc = execute(command) - # Assert that return code is 0 - assert(rc==0) + # Assert that return code is 0 + assert(rc==0) - # Assert that output is consistent with reference - out_ref = ''' + # Assert that output is consistent with reference + out_ref = ''' Norm: tot = 8.00000003 - + Cumulative Value of C Species at Cutoff 0.6 is: 1.06842486 ''' # DMC extrapolated non-cumulative - command = '{0} -s C -r 0.6 --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(exe,vmc_path,dmc_path) - out,err,rc = execute(command) + command = f'{exe} -s C -r 0.6 --vmc={vmc_path}/vmc.avg.s000.SpinDensity_u+d.xsf {dmc_path}/dmc.avg.s001.SpinDensity_u+d.xsf' + out,err,rc = execute(command) - # Assert that return code is 0 - assert(rc==0) + # Assert that return code is 0 + assert(rc==0) - # Assert that output is consistent with reference - out_ref = ''' + # Assert that output is consistent with reference + out_ref = ''' Extrapolating from VMC and DMC densities... Norm: tot = 7.999999969999998 - + Non-Cumulative Value of C Species at Cutoff 0.6 is: 4.91009396 ''' - assert(text_eq(out,out_ref)) + assert(text_eq(out,out_ref)) # DMC extrapolated cumulative - command = '{0} -s C -r 0.6 -c --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(exe,vmc_path,dmc_path) - out,err,rc = execute(command) + command = f'{exe} -s C -r 0.6 -c --vmc={vmc_path}/vmc.avg.s000.SpinDensity_u+d.xsf {dmc_path}/dmc.avg.s001.SpinDensity_u+d.xsf' + out,err,rc = execute(command) - # Assert that return code is 0 - assert(rc==0) + # Assert that return code is 0 + assert(rc==0) - # Assert that output is consistent with reference - out_ref = ''' + # Assert that output is consistent with reference + out_ref = ''' Extrapolating from VMC and DMC densities... Norm: tot = 7.999999969999998 - + Cumulative Value of C Species at Cutoff 0.6 is: 1.10782675 ''' - assert(text_eq(out,out_ref)) + assert(text_eq(out,out_ref)) # DMC extrapolated cumulative with error bar - command = '{0} -s C -r 0.6 -c -n 3 --seed=0 --vmc={1}/vmc.avg.s000.SpinDensity_u+d.xsf --vmcerr={1}/vmc.avg.s000.SpinDensity_u+d+err.xsf --dmcerr={2}/dmc.avg.s001.SpinDensity_u+d+err.xsf {2}/dmc.avg.s001.SpinDensity_u+d.xsf'.format(exe,vmc_path,dmc_path) - out,err,rc = execute(command) + command = f'{exe} -s C -r 0.6 -c -n 3 --seed=0 --vmc={vmc_path}/vmc.avg.s000.SpinDensity_u+d.xsf --vmcerr={vmc_path}/vmc.avg.s000.SpinDensity_u+d+err.xsf --dmcerr={dmc_path}/dmc.avg.s001.SpinDensity_u+d+err.xsf {dmc_path}/dmc.avg.s001.SpinDensity_u+d.xsf' + out,err,rc = execute(command) - # Assert that return code is 0 - assert(rc==0) + # Assert that return code is 0 + assert(rc==0) - # Assert that output is consistent with reference - out_ref = ''' + # Assert that output is consistent with reference + out_ref = ''' Extrapolating from VMC and DMC densities... Resampling to obtain error bar (NOTE: This can be slow)... Will compute 3 samples... @@ -155,9 +149,8 @@ def test_radial_density(): sample: 2 Norm: tot = 7.999999969999998 - + Cumulative Value of C Species at Cutoff 0.6 is: 1.10782675 +/- 0.00160665 ''' - assert(text_eq(out,out_ref,atol=1e-8)) - #end def test_radial_density -#end if + assert(text_eq(out,out_ref,atol=1e-8)) +#end def test_radial_density diff --git a/nexus/nexus/tests/test_qmc_fit.py b/nexus/nexus/tests/test_qmc_fit.py index 88619ad00d..e5c37e0d1a 100644 --- a/nexus/nexus/tests/test_qmc_fit.py +++ b/nexus/nexus/tests/test_qmc_fit.py @@ -1,50 +1,42 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMC_FIT) -except ImportError: - pass - -from .. import versions -from .. import testing +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMC_FIT) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from . import TEST_DIR from ..testing import execute,text_eq -if versions.scipy_available: - def test_fit(): - import os +def test_fit(tmp_path): + _ = pytest.importorskip("scipy") + import os - tpath = testing.setup_unit_test_output_directory('qmc_fit','test_fit') + exe = TEST_DIR.parent / "bin/qmc-fit" + dmc_path = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/dmc" - exe = testing.executable_path('qmc-fit') - - qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/dmc') - command = 'rsync -a {} {}'.format(qa_files_path,tpath) - out,err,rc = execute(command) - assert(rc==0) - dmc_path = os.path.join(tpath,'dmc') - dmc_infile = os.path.join(dmc_path,'dmc.in.xml') - assert(os.path.exists(dmc_infile)) + dmc_infile = dmc_path / 'dmc.in.xml' + assert(dmc_infile.exists()) - command = "{} ts --noplot -e 10 -s 1 -t '0.02 0.01 0.005' -f linear {}/*scalar*".format(exe,dmc_path) + command = f"{exe} ts --noplot -e 10 -s 1 -t '0.02 0.01 0.005' -f linear {dmc_path}/*scalar*" - out,err,rc = execute(command) + out,err,rc = execute(command) - out_ref = ''' - fit function : linear - fitted formula: (-10.5271 +/- 0.0021) + (-0.28 +/- 0.17)*t - intercept : -10.5271 +/- 0.0021 Ha - ''' - - def process_text(t): - return t.replace('(',' ( ').replace(')',' ) ') - #end def process_text + out_ref = ''' + fit function : linear + fitted formula: (-10.5271 +/- 0.0021) + (-0.28 +/- 0.17)*t + intercept : -10.5271 +/- 0.0021 Ha + ''' + + def process_text(t): + return t.replace('(',' ( ').replace(')',' ) ') + #end def process_text - out = process_text(out) - out_ref = process_text(out_ref) + out = process_text(out) + out_ref = process_text(out_ref) - assert(text_eq(out,out_ref,atol=1e-2,rtol=1e-2)) + assert(text_eq(out,out_ref,atol=1e-2,rtol=1e-2)) - #end def test_fit -#end if +#end def test_fit diff --git a/nexus/nexus/tests/test_qmca.py b/nexus/nexus/tests/test_qmca.py index 0edbdb2619..4de5129ea3 100644 --- a/nexus/nexus/tests/test_qmca.py +++ b/nexus/nexus/tests/test_qmca.py @@ -1,93 +1,37 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCA) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCA) + +from ..generic import generic_settings +generic_settings.raise_error = True import sys -from .. import testing +import os +from pathlib import Path +from . import TEST_DIR from ..testing import execute,text_eq -test_info = dict() -directories = dict() - - -def get_test_info(): - if len(test_info)==0: - import os - - tpath = testing.setup_unit_test_output_directory('qmca','test_qmca') - - exe = testing.executable_path('qmca') - - dirs = ['diamond_gamma','diamond_twist'] - - for dir in dirs: - qa_files_path = testing.unit_test_file_path('qmcpack_analyzer',dir) - command = 'rsync -a {} {}'.format(qa_files_path,tpath) - out,err,rc = execute(command) - assert(rc==0) - data_path = os.path.join(tpath,dir) - assert(os.path.exists(data_path)) - #end for - - paths = dict( - vmc = 'diamond_gamma/vmc', - opt = 'diamond_gamma/opt', - dmc = 'diamond_gamma/dmc', - vmc_twist = 'diamond_twist/vmc', - multi = 'diamond_gamma', - ) - - test_info['tpath'] = tpath - test_info['exe'] = exe - for name,path in paths.items(): - directories[name] = os.path.join(tpath,path) - #end for - #end if -#end def get_test_info - - -def get_exe(): - get_test_info() - return test_info['exe'] -#end def get_exe - - -def enter(path_name): - import os - assert(path_name in directories) - path = directories[path_name] - assert(os.path.exists(path)) - assert('cwd' not in directories) - directories['cwd'] = os.getcwd() - assert('cwd' in directories) - os.chdir(path) -#end def enter - - -def leave(): - import os - assert('cwd' in directories) - cwd = directories.pop('cwd') - assert(not 'cwd' in directories) - os.chdir(cwd) -#end def leave +QMCA_EXE = TEST_DIR.parent / "bin/qmca" +QA_PATHS = { + "vmc": TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/vmc", + "opt": TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/opt", + "dmc": TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/dmc", + "vmc_twist": TEST_DIR / "test_qmcpack_analyzer_files/diamond_twist/vmc", + "multi": TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma", + } def test_help(): - exe = get_exe() help_text = 'Usage: qmca' - command = sys.executable+' {}'.format(exe) + command = f'{sys.executable} {QMCA_EXE}' out,err,rc = execute(command) assert(help_text in out) - command = sys.executable+' {} -h'.format(exe) + command = f'{sys.executable} {QMCA_EXE} -h' out,err,rc = execute(command) assert(help_text in out) #end def test_help @@ -95,11 +39,10 @@ def test_help(): def test_examples(): - exe = get_exe() example_text = 'QMCA examples' - command = sys.executable+' {} -x'.format(exe) + command = f'{sys.executable} {QMCA_EXE} -x' out,err,rc = execute(command) assert(example_text in out) #end def test_examples @@ -107,11 +50,11 @@ def test_examples(): def test_unit_conversion(): - exe = get_exe() - enter('vmc') + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc"]) - command = sys.executable+' {} -e 5 -q e -u eV --fp=16.8f *scalar*'.format(exe) + command = f'{sys.executable} {QMCA_EXE} -e 5 -q e -u eV --fp=16.8f *scalar*' out,err,rc = execute(command) out_ref = ''' @@ -120,17 +63,17 @@ def test_unit_conversion(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_unit_conversion def test_selected_quantities(): - exe = get_exe() - enter('vmc') + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc"]) - command = sys.executable+" {} -e 5 -q 'e k p' --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -e 5 -q 'e k p' --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -142,17 +85,17 @@ def test_selected_quantities(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_selected_quantities def test_all_quantities(): - exe = get_exe() - enter('vmc') + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc"]) - command = sys.executable+" {} -e 5 --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -e 5 --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -179,17 +122,17 @@ def test_all_quantities(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_all_quantities def test_energy_variance(): - exe = get_exe() - enter('opt') + cwd = Path.cwd() + os.chdir(QA_PATHS["opt"]) - command = sys.executable+" {} -e 5 -q ev --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -e 5 -q ev --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -204,17 +147,17 @@ def test_energy_variance(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_energy_variance def test_multiple_equilibration(): - exe = get_exe() - enter('dmc') + cwd = Path.cwd() + os.chdir(QA_PATHS["dmc"]) - command = sys.executable+" {} -e '5 10 15 20' -q ev --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -e '5 10 15 20' -q ev --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -227,17 +170,17 @@ def test_multiple_equilibration(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_multiple_equilibration def test_join(): - exe = get_exe() - enter('dmc') + cwd = Path.cwd() + os.chdir(QA_PATHS["dmc"]) - command = sys.executable+" {} -e 5 -j '1 3' -q ev --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -e 5 -j '1 3' -q ev --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -248,17 +191,17 @@ def test_join(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_join def test_multiple_directories(): - exe = get_exe() - enter('multi') + cwd = Path.cwd() + os.chdir(QA_PATHS["multi"]) - command = sys.executable+" {} -e 5 -q ev --fp=16.8f */*scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -e 5 -q ev --fp=16.8f */*scalar*" out,err,rc = execute(command) out_ref = ''' @@ -280,17 +223,17 @@ def test_multiple_directories(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_multiple_directories def test_twist_average(): - exe = get_exe() - enter('vmc_twist') + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc_twist"]) - command = sys.executable+" {} -a -e 5 -q ev --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -a -e 5 -q ev --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -300,17 +243,17 @@ def test_twist_average(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_twist_average def test_weighted_twist_average(): - exe = get_exe() - enter('vmc_twist') + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc_twist"]) - command = sys.executable+" {} -a -w '1 3 3 1' -e 5 -q ev --fp=16.8f *scalar*".format(exe) + command = f"{sys.executable} {QMCA_EXE} -a -w '1 3 3 1' -e 5 -q ev --fp=16.8f *scalar*" out,err,rc = execute(command) out_ref = ''' @@ -320,6 +263,62 @@ def test_weighted_twist_average(): assert(text_eq(out,out_ref)) - leave() + os.chdir(cwd) #end def test_weighted_twist_average + + +def test_save_plot_pdf(): + + os.environ['MPLBACKEND'] = 'Agg' + try: + import matplotlib.pyplot # noqa: F401 + except (ImportError, RuntimeError): + pytest.skip('matplotlib not available') + + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc"]) + + prefix = 'testplot_pdf' + plot_file = f'{prefix}_vmc_LocalEnergy_trace.pdf' + if os.path.exists(plot_file): + os.remove(plot_file) + + command = (f'MPLBACKEND=Agg {sys.executable} {QMCA_EXE} -t -q e -e 5 ' + f'--image-prefix {prefix} --image-format pdf --nowarn *scalar*') + out,err,rc = execute(command) + assert rc==0 + assert os.path.exists(plot_file) + + os.remove(plot_file) + os.chdir(cwd) +#end def test_save_plot_pdf + + + +def test_save_plot_png_default(): + + os.environ['MPLBACKEND'] = 'Agg' + try: + import matplotlib.pyplot # noqa: F401 + except (ImportError, RuntimeError): + pytest.skip('matplotlib not available') + + cwd = Path.cwd() + os.chdir(QA_PATHS["vmc"]) + + prefix = 'testplot_png' + plot_file = f'{prefix}_vmc_LocalEnergy_trace.png' + if os.path.exists(plot_file): + os.remove(plot_file) + + command = (f'MPLBACKEND=Agg {sys.executable} {QMCA_EXE} -t -q e -e 5 ' + f'--image-prefix {prefix} --image --nowarn *scalar*') + out,err,rc = execute(command) + assert rc==0 + assert os.path.exists(plot_file) + + os.remove(plot_file) + os.chdir(cwd) +#end def test_save_plot_png_default + diff --git a/nexus/nexus/tests/test_qmcpack_analyzer.py b/nexus/nexus/tests/test_qmcpack_analyzer.py index 747fb32cc3..474cbe0035 100644 --- a/nexus/nexus/tests/test_qmcpack_analyzer.py +++ b/nexus/nexus/tests/test_qmcpack_analyzer.py @@ -1,20 +1,12 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_ANALYZER) -from .. import versions -from .. import testing -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import value_eq,object_eq,text_eq,print_diff - - -def test_import(): - from ..qmcpack_analyzer import QmcpackAnalyzer -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True +from . import isolate_nexus_core, TEST_DIR +from ..testing import value_eq,object_eq,text_eq def test_empty_init(): @@ -71,18 +63,13 @@ def test_empty_init(): def test_vmc_dmc_analysis(): - import os from ..developer import obj from ..qmcpack_analyzer import QmcpackAnalyzer - tpath = testing.setup_unit_test_output_directory( - test = 'qmcpack_analyzer', - subtest = 'test_vmc_dmc_analysis', - file_sets = ['diamond_gamma'], - ) + test_files = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma" # test load of vmc data - infile = os.path.join(tpath,'diamond_gamma/vmc/vmc.in.xml') + infile = test_files / 'vmc/vmc.in.xml' qa = QmcpackAnalyzer(infile) @@ -216,7 +203,7 @@ def test_vmc_dmc_analysis(): # test analysis of dmc data - infile = os.path.join(tpath,'diamond_gamma/dmc/dmc.in.xml') + infile = test_files / 'dmc/dmc.in.xml' qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5) @@ -237,26 +224,16 @@ def test_vmc_dmc_analysis(): }) assert(object_eq(le,le_ref)) - #end def test_vmc_dmc_analysis - +@isolate_nexus_core def test_optimization_analysis(): - import os from numpy import array from ..developer import obj from ..qmcpack_analyzer import QmcpackAnalyzer - - tpath = testing.setup_unit_test_output_directory( - test = 'qmcpack_analyzer', - subtest = 'test_optimization_analysis', - file_sets = ['diamond_gamma'], - ) - divert_nexus_log() - - infile = os.path.join(tpath,'diamond_gamma/opt/opt.in.xml') + infile = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/opt/opt.in.xml" qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5) @@ -382,25 +359,15 @@ def test_optimization_analysis(): ) assert(object_eq(opt.to_obj(),opt_ref,atol=1e-8)) - - restore_nexus_log() #end def test_optimization_analysis def test_twist_average_analysis(): - import os from ..developer import obj from ..qmcpack_analyzer import QmcpackAnalyzer - tpath = testing.setup_unit_test_output_directory( - test = 'qmcpack_analyzer', - subtest = 'test_twist_average_analysis', - file_sets = ['diamond_twist'], - ) - - # test analysis of twist averaged vmc data - infile = os.path.join(tpath,'diamond_twist/vmc/vmc.in') + infile = TEST_DIR / "test_qmcpack_analyzer_files/diamond_twist/vmc/vmc.in" qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5) @@ -435,59 +402,48 @@ def test_twist_average_analysis(): le_avg = qa.qmc[0].scalars.LocalEnergy.mean le_avg_ref = -11.343673354655264 assert(value_eq(le_avg,le_avg_ref)) - #end def test_twist_average_analysis -if versions.h5py_available: - def test_density_analysis(): - import os - from numpy import array - from ..developer import obj - from ..qmcpack_analyzer import QmcpackAnalyzer - - tpath = testing.setup_unit_test_output_directory( - test = 'qmcpack_analyzer', - subtest = 'test_density_analysis', - file_sets = ['diamond_gamma'], - ) - - infile = os.path.join(tpath,'diamond_gamma/dmc/dmc.in.xml') - - qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5) +def test_density_analysis(): + _ = pytest.importorskip("h5py") + import os + from numpy import array + from ..qmcpack_analyzer import QmcpackAnalyzer - qmc = qa.qmc[0] + infile = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/dmc/dmc.in.xml" + qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5) - qmc_keys = 'info data scalars scalars_hdf SpinDensity'.split() - assert(set(qmc.keys())==set(qmc_keys)) + qmc = qa.qmc[0] - sd = qmc.SpinDensity + qmc_keys = 'info data scalars scalars_hdf SpinDensity'.split() + assert(set(qmc.keys())==set(qmc_keys)) - sd_keys = 'info method_info data u d'.split() - assert(set(sd.keys())==set(sd_keys)) + sd = qmc.SpinDensity - d_keys = 'mean error'.split() - assert(set(sd.u.keys())==set(d_keys)) - assert(set(sd.d.keys())==set(d_keys)) + sd_keys = 'info method_info data u d'.split() + assert(set(sd.keys())==set(sd_keys)) - d_mean = sd.u.mean + sd.d.mean + d_keys = 'mean error'.split() + assert(set(sd.u.keys())==set(d_keys)) + assert(set(sd.d.keys())==set(d_keys)) - d_mean_ref = array( - [[[0.72833333, 0.604 , 0.514 ], - [0.63666667, 0.19533333, 0.19683333], - [0.51166667, 0.19183333, 0.4175 ]], - [[0.6065 , 0.19533333, 0.19 ], - [0.19066667, 0.052 , 0.129 ], - [0.18783333, 0.13433333, 0.10483333]], - [[0.50633333, 0.19633333, 0.42483333], - [0.1775 , 0.12966667, 0.09983333], - [0.417 , 0.106 , 0.15583333]]], - dtype=float) + d_mean = sd.u.mean + sd.d.mean - assert(d_mean.shape==(3,3,3)) - assert(value_eq(d_mean,d_mean_ref)) + d_mean_ref = array( + [[[0.72833333, 0.604 , 0.514 ], + [0.63666667, 0.19533333, 0.19683333], + [0.51166667, 0.19183333, 0.4175 ]], + [[0.6065 , 0.19533333, 0.19 ], + [0.19066667, 0.052 , 0.129 ], + [0.18783333, 0.13433333, 0.10483333]], + [[0.50633333, 0.19633333, 0.42483333], + [0.1775 , 0.12966667, 0.09983333], + [0.417 , 0.106 , 0.15583333]]], + dtype=float) - #end def test_density_analysis -#end if + assert(d_mean.shape==(3,3,3)) + assert(value_eq(d_mean,d_mean_ref)) +#end def test_density_analysis diff --git a/nexus/nexus/tests/test_qmcpack_converter_analyzers.py b/nexus/nexus/tests/test_qmcpack_converter_analyzers.py index 698690accc..7733e8fda7 100644 --- a/nexus/nexus/tests/test_qmcpack_converter_analyzers.py +++ b/nexus/nexus/tests/test_qmcpack_converter_analyzers.py @@ -1,17 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_CONVERTER_ANALYZERS) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_CONVERTER_ANALYZERS) - - -def test_import(): - from ..qmcpack_converters import Pw2qmcpackAnalyzer - from ..qmcpack_converters import Convert4qmcAnalyzer - from ..qmcpack_converters import PyscfToAfqmcAnalyzer -#end def import +from ..generic import generic_settings +generic_settings.raise_error = True diff --git a/nexus/nexus/tests/test_qmcpack_converter_input.py b/nexus/nexus/tests/test_qmcpack_converter_input.py index 523097744a..b26b77359e 100644 --- a/nexus/nexus/tests/test_qmcpack_converter_input.py +++ b/nexus/nexus/tests/test_qmcpack_converter_input.py @@ -1,26 +1,12 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_CONVERTER_INPUT) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_CONVERTER_INPUT) -from .. import testing -from ..testing import value_eq,object_eq,text_eq - - - -def test_import(): - from ..qmcpack_converters import Pw2qmcpackInput - from ..qmcpack_converters import generate_pw2qmcpack_input - - from ..qmcpack_converters import Convert4qmcInput - from ..qmcpack_converters import generate_convert4qmc_input - - from ..qmcpack_converters import PyscfToAfqmcInput - from ..qmcpack_converters import generate_pyscf_to_afqmc_input -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True +from .. import testing +from ..testing import value_eq,object_eq @@ -42,15 +28,12 @@ def test_pw2qmcpack_input_empty_init(): -def test_pw2qmcpack_input_read(): - import os +def test_pw2qmcpack_input_read(tmp_path): from ..developer import obj from ..qmcpack_converters import Pw2qmcpackInput - tpath = testing.setup_unit_test_output_directory('qmcpack_converter_input','test_pw2qmcpack_input_read') - - infile_path = os.path.join(tpath,'p2q.in') - open(infile_path,'w').write(pw2qmcpack_in) + infile_path = tmp_path / 'p2q.in' + infile_path.write_text(pw2qmcpack_in) pi = Pw2qmcpackInput(infile_path) @@ -66,17 +49,14 @@ def test_pw2qmcpack_input_read(): -def test_pw2qmcpack_input_write(): - import os +def test_pw2qmcpack_input_write(tmp_path): from ..developer import obj from ..qmcpack_converters import Pw2qmcpackInput - tpath = testing.setup_unit_test_output_directory('qmcpack_converter_input','test_pw2qmcpack_input_write') - - infile_path = os.path.join(tpath,'p2q.in') - open(infile_path,'w').write(pw2qmcpack_in) + infile_path = tmp_path / 'p2q.in' + infile_path.write_text(pw2qmcpack_in) - write_path = os.path.join(tpath,'p2q_write.in') + write_path = tmp_path / 'p2q_write.in' pi_write = Pw2qmcpackInput(infile_path) pi_write.write(write_path) diff --git a/nexus/nexus/tests/test_qmcpack_converter_simulations.py b/nexus/nexus/tests/test_qmcpack_converter_simulations.py index 64d4030a21..9abf0e8d86 100644 --- a/nexus/nexus/tests/test_qmcpack_converter_simulations.py +++ b/nexus/nexus/tests/test_qmcpack_converter_simulations.py @@ -1,14 +1,17 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_CONVERTER_SIMULATIONS) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_CONVERTER_SIMULATIONS) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from pathlib import Path + +from . import isolate_nexus_core, create_pseudo_files +from nexus.nexus_base import nexus_core +from ..testing import clear_all_sims from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq +from ..testing import object_eq #====================================================================# @@ -31,12 +34,6 @@ def get_pw2qmcpack_sim(**kwargs): -def test_pw2qmcpack_import(): - from ..qmcpack_converters import Pw2qmcpack,generate_pw2qmcpack -#end def test_pw2qmcpack_import - - - def test_pw2qmcpack_minimal_init(): from ..machines import job from ..qmcpack_converters import Pw2qmcpack,generate_pw2qmcpack @@ -93,13 +90,17 @@ def test_pw2qmcpack_get_result(): #end def test_pw2qmcpack_get_result - -def test_pw2qmcpack_incorporate_result(): - from ..developer import NexusError, obj +@isolate_nexus_core +def test_pw2qmcpack_incorporate_result(tmp_path): + from ..developer import NexusError from ..simulation import Simulation - from .test_pwscf_simulation import pseudo_inputs,get_pwscf_sim + from .test_pwscf_simulation import get_pwscf_sim + + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] - tpath = testing.setup_unit_test_output_directory('pwscf_simulation','test_check_result',**pseudo_inputs) + create_pseudo_files(tmp_path, ["C.BFD.upf"]) other = Simulation() @@ -109,7 +110,7 @@ def test_pw2qmcpack_incorporate_result(): try: sim.incorporate_result('unknown',None,other) - raise TestFailed + raise FailedTest except NexusError: None except FailedTest: @@ -121,23 +122,21 @@ def test_pw2qmcpack_incorporate_result(): sim.incorporate_result('orbitals',None,scf) clear_all_sims() - restore_nexus() #end def test_pw2qmcpack_incorporate_result - -def test_pw2qmcpack_check_sim_status(): - import os - from ..developer import NexusError, obj +@isolate_nexus_core +def test_pw2qmcpack_check_sim_status(tmp_path): from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('qmcpack_converter_simulations','test_pw2qmcpack_check_sim_status',divert=True) - nexus_core.runs = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_pw2qmcpack_sim() - assert(sim.locdir.rstrip('/')==tpath.rstrip('/')) + assert(Path(sim.locdir).resolve() == tmp_path) assert(not sim.finished) assert(not sim.failed) @@ -152,25 +151,20 @@ def test_pw2qmcpack_check_sim_status(): #end try sim.create_directories() - outfile = os.path.join(sim.locdir,sim.outfile) + outfile = Path(sim.locdir) / sim.outfile outfile_text = 'JOB DONE' - out = open(outfile,'w') - out.write(outfile_text) - out.close() - assert(outfile_text in open(outfile,'r').read()) + outfile.write_text(outfile_text) + assert(outfile_text in outfile.read_text()) prefix = sim.input.inputpp.prefix outdir = sim.input.inputpp.outdir - outdir_path = os.path.join(tpath,outdir) - if not os.path.exists(outdir_path): - os.makedirs(outdir_path) - #end if + outdir_path = tmp_path / outdir + outdir_path.mkdir(parents=True) + filenames = [prefix+'.pwscf.h5',prefix+'.ptcl.xml',prefix+'.wfs.xml'] for filename in filenames: - filepath = os.path.join(tpath,outdir,filename) - f = open(filepath,'w') - f.write('') - f.close() - assert(os.path.exists(filepath)) + filepath = outdir_path / filename + filepath.touch() + assert(filepath.exists()) #end for sim.job.finished = True @@ -180,7 +174,6 @@ def test_pw2qmcpack_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_pw2qmcpack_check_sim_status @@ -204,12 +197,6 @@ def get_convert4qmc_sim(**kwargs): -def test_convert4qmc_import(): - from ..qmcpack_converters import Convert4qmc,generate_convert4qmc -#end def test_convert4qmc_import - - - def test_convert4qmc_minimal_init(): from ..machines import job from ..qmcpack_converters import Convert4qmc,generate_convert4qmc @@ -279,7 +266,6 @@ def test_convert4qmc_incorporate_result(): from ..developer import NexusError, obj from ..simulation import Simulation from ..gamess import Gamess - from ..pyscf_sim import Pyscf from ..quantum_package import QuantumPackage from .test_gamess_simulation import get_gamess_sim from .test_pyscf_simulation import get_pyscf_sim @@ -314,7 +300,7 @@ def test_convert4qmc_incorporate_result(): sim = sim_start.copy() try: sim.incorporate_result('unknown',None,other) - raise TestFailed + raise FailedTest except NexusError: None except FailedTest: @@ -363,19 +349,18 @@ def test_convert4qmc_incorporate_result(): #end def test_convert4qmc_incorporate_result - -def test_convert4qmc_check_sim_status(): - import os - from ..developer import NexusError, obj +@isolate_nexus_core +def test_convert4qmc_check_sim_status(tmp_path): from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('qmcpack_converter_simulations','test_convert4qmc_check_sim_status',divert=True) - nexus_core.runs = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_convert4qmc_sim() - assert(sim.locdir.rstrip('/')==tpath.rstrip('/')) + assert(Path(sim.locdir).resolve() == tmp_path) assert(not sim.finished) assert(not sim.failed) @@ -390,18 +375,16 @@ def test_convert4qmc_check_sim_status(): #end try sim.create_directories() - outfile = os.path.join(sim.locdir,sim.outfile) + + outfile = Path(sim.locdir).resolve() / sim.outfile outfile_text = 'QMCGaussianParserBase::dump' - out = open(outfile,'w') - out.write(outfile_text) - out.close() + outfile.write_text(outfile_text) + assert(outfile_text in open(outfile,'r').read()) for filename in sim.list_output_files(): - filepath = os.path.join(sim.locdir,filename) - f = open(filepath,'w') - f.write('') - f.close() - assert(os.path.exists(filepath)) + filepath = Path(sim.locdir).resolve() / filename + filepath.touch() + assert(filepath.exists()) #end for sim.job.finished = True @@ -411,7 +394,6 @@ def test_convert4qmc_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_convert4qmc_check_sim_status @@ -436,12 +418,6 @@ def get_pyscf_to_afqmc_sim(**kwargs): -def test_pyscf_to_afqmc_import(): - from ..qmcpack_converters import PyscfToAfqmc,generate_pyscf_to_afqmc -#end def test_pyscf_to_afqmc_import - - - def test_pyscf_to_afqmc_minimal_init(): from ..machines import job from ..qmcpack_converters import PyscfToAfqmc,generate_pyscf_to_afqmc @@ -523,7 +499,7 @@ def test_pyscf_to_afqmc_incorporate_result(): try: sim.incorporate_result('unknown',None,other) - raise TestFailed + raise FailedTest except NexusError: None except FailedTest: @@ -546,19 +522,18 @@ def test_pyscf_to_afqmc_incorporate_result(): #end def test_pyscf_to_afqmc_incorporate_result - -def test_pyscf_to_afqmc_check_sim_status(): - import os - from ..developer import NexusError, obj +@isolate_nexus_core +def test_pyscf_to_afqmc_check_sim_status(tmp_path): from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('qmcpack_converter_simulations','test_pyscf_to_afqmc_check_sim_status',divert=True) - nexus_core.runs = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_pyscf_to_afqmc_sim() - assert(sim.locdir.rstrip('/')==tpath.rstrip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) assert(not sim.finished) assert(not sim.failed) @@ -575,17 +550,14 @@ def test_pyscf_to_afqmc_check_sim_status(): sim.input.output = 'afqmc.h5' sim.create_directories() - outfile = os.path.join(sim.locdir,sim.outfile) + outfile = Path(sim.locdir).resolve() / sim.outfile outfile_text = '# Finished.' - out = open(outfile,'w') - out.write(outfile_text) - out.close() - assert(outfile_text in open(outfile,'r').read()) - output_file = os.path.join(sim.locdir,sim.input.output) - f = open(output_file,'w') - f.write('') - f.close() - assert(os.path.exists(output_file)) + outfile.write_text(outfile_text) + + assert(outfile_text in outfile.read_text()) + output_file = Path(sim.locdir).resolve() / sim.input.output + output_file.touch() + assert(output_file.exists()) sim.job.finished = True sim.check_sim_status() @@ -594,5 +566,4 @@ def test_pyscf_to_afqmc_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_pyscf_to_afqmc_check_sim_status diff --git a/nexus/nexus/tests/test_qmcpack_input.py b/nexus/nexus/tests/test_qmcpack_input.py index 18f03962e9..eb7b69137d 100644 --- a/nexus/nexus/tests/test_qmcpack_input.py +++ b/nexus/nexus/tests/test_qmcpack_input.py @@ -1,20 +1,21 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_INPUT) -except ImportError: - pass - -from .. import versions -from .. import testing -from ..testing import divert_nexus_log,restore_nexus_log +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_INPUT) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from . import isolate_nexus_core, TEST_DIR from ..testing import value_eq,object_eq,check_object_eq -associated_files = dict() +TEST_FILES = { + "CH4_afqmc.in.xml": TEST_DIR / "test_qmcpack_input_files/CH4_afqmc.in.xml", + "OH_mixed_pos.in.xml": TEST_DIR / "test_qmcpack_input_files/OH_mixed_pos.in.xml", + "VO2_M1_afm.in.xml": TEST_DIR / "test_qmcpack_input_files/VO2_M1_afm.in.xml", + } -def get_files(): - return testing.collect_unit_test_file_paths('qmcpack_input',associated_files) -#end def get_files +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def format_value(v): @@ -544,26 +545,6 @@ def remove_metadata(s): #end def check_vs_serial_reference - -def test_files(): - filenames = [ - 'VO2_M1_afm.in.xml', - 'CH4_afqmc.in.xml', - 'OH_mixed_pos.in.xml', - ] - files = get_files() - assert(set(filenames)==set(files.keys())) -#end def test_files - - - -def test_import(): - from ..qmcpack_input import QmcpackInput - from ..qmcpack_input import simulation,meta,section -#end def test_import - - - def test_qixml_class_init(): from ..developer import obj from ..qmcpack_input import classes @@ -1399,9 +1380,7 @@ def test_read(): import numpy as np from ..qmcpack_input import QmcpackInput - files = get_files() - - qi_read = QmcpackInput(files['VO2_M1_afm.in.xml']) + qi_read = QmcpackInput(TEST_FILES['VO2_M1_afm.in.xml']) assert(not qi_read.is_afqmc_input()) qi_read.pluralize() assert(not qi_read.is_afqmc_input()) @@ -1423,14 +1402,14 @@ def test_read(): # test read for afqmc input file - qi = QmcpackInput(files['CH4_afqmc.in.xml']) + qi = QmcpackInput(TEST_FILES['CH4_afqmc.in.xml']) assert(qi.is_afqmc_input()) check_vs_serial_reference(qi,'CH4_afqmc.in.xml read') # test reading mixed integer/float positions - qi = QmcpackInput(files['OH_mixed_pos.in.xml']) + qi = QmcpackInput(TEST_FILES['OH_mixed_pos.in.xml']) pos = qi.qmcsystem.particlesets.ion0.position assert pos.dtype==float pos_ref = np.array( @@ -1442,19 +1421,14 @@ def test_read(): -def test_write(): - import os +def test_write(tmp_path): from ..qmcpack_input import QmcpackInput - tpath = testing.setup_unit_test_output_directory('qmcpack_input','test_write') - - files = get_files() - # test write real space qmc input file ref_file = 'VO2_M1_afm.in.xml' - write_file = os.path.join(tpath,'write_'+ref_file) + write_file = tmp_path / ('write_'+ref_file) - qi_read = QmcpackInput(files[ref_file]) + qi_read = QmcpackInput(TEST_FILES[ref_file]) text = qi_read.write() assert('' in text) @@ -1505,9 +1479,9 @@ def test_write(): # test write for afqmc input file ref_file = 'CH4_afqmc.in.xml' - write_file = os.path.join(tpath,'write_'+ref_file) + write_file = tmp_path / ('write_'+ref_file) - qi_read = QmcpackInput(files[ref_file]) + qi_read = QmcpackInput(TEST_FILES[ref_file]) text = qi_read.write() assert(' + expect = ''' 0 5 3 6 @@ -2196,21 +2165,21 @@ def test_symbolic_excited_state(): '''.strip() - text = qmc_optical.get('slaterdeterminant').write().strip() - assert(text==expect) - - - qmc_optical = generate_qmcpack_input( - det_format = 'old', - input_type = 'basic', - spin_polarized = True, - system = dia, - excitation = ['up', 'gamma vb-1 x cb'], - jastrows = [], - qmc = 'vmc', - ) + text = qmc_optical.get('slaterdeterminant').write().strip() + assert(text==expect) + + + qmc_optical = generate_qmcpack_input( + det_format = 'old', + input_type = 'basic', + spin_polarized = True, + system = dia, + excitation = ['up', 'gamma vb-1 x cb'], + jastrows = [], + qmc = 'vmc', + ) - expect = ''' + expect = ''' 0 4 3 6 @@ -2220,21 +2189,21 @@ def test_symbolic_excited_state(): '''.strip() - text = qmc_optical.get('slaterdeterminant').write().strip() - assert(text==expect) - - - qmc_optical = generate_qmcpack_input( - det_format = 'old', - input_type = 'basic', - spin_polarized = True, - system = dia, - excitation = ['up', 'gamma vb x cb+1'], - jastrows = [], - qmc = 'vmc', - ) + text = qmc_optical.get('slaterdeterminant').write().strip() + assert(text==expect) + + + qmc_optical = generate_qmcpack_input( + det_format = 'old', + input_type = 'basic', + spin_polarized = True, + system = dia, + excitation = ['up', 'gamma vb x cb+1'], + jastrows = [], + qmc = 'vmc', + ) - expect = ''' + expect = ''' 0 5 3 7 @@ -2244,9 +2213,7 @@ def test_symbolic_excited_state(): '''.strip() - text = qmc_optical.get('slaterdeterminant').write().strip() - assert(text==expect) - - #end def test_symbolic_excited_state -#end if + text = qmc_optical.get('slaterdeterminant').write().strip() + assert(text==expect) +#end def test_symbolic_excited_state diff --git a/nexus/nexus/tests/test_qmcpack_simulation.py b/nexus/nexus/tests/test_qmcpack_simulation.py index 38b1a125fe..26a07dc344 100644 --- a/nexus/nexus/tests/test_qmcpack_simulation.py +++ b/nexus/nexus/tests/test_qmcpack_simulation.py @@ -1,14 +1,17 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_SIMULATION) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QMCPACK_SIMULATION) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from pathlib import Path + +from . import isolate_nexus_core, create_pseudo_files, TEST_DIR + +from ..testing import clear_all_sims from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq +from ..testing import value_eq,text_eq @@ -63,12 +66,6 @@ def get_qmcpack_sim(type='rsqmc',**kwargs): -def test_import(): - from ..qmcpack import Qmcpack,generate_qmcpack -#end def test_import - - - def test_minimal_init(): from ..machines import job from ..qmcpack import Qmcpack,generate_qmcpack @@ -118,22 +115,21 @@ def test_check_result(): #end def test_check_result - -def test_get_result(): - import os - from subprocess import Popen,PIPE +@isolate_nexus_core +def test_get_result(tmp_path): from ..developer import NexusError, obj from ..nexus_base import nexus_core from ..qmcpack_analyzer import QmcpackAnalyzer - tpath = testing.setup_unit_test_output_directory('qmcpack_simulation','test_get_result',divert=True) - nexus_core.runs = '' nexus_core.results = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_qmcpack_sim() - assert(sim.locdir.rstrip('/')==tpath.rstrip('/')) + assert(Path(sim.locdir).resolve() == tmp_path) try: sim.get_result('unknown',None) @@ -157,16 +153,11 @@ def test_get_result(): assert(set(result.keys())==set(result_ref.keys())) for k,v in result.items(): - assert(v.replace(tpath,'').lstrip('/')==result_ref[k]) + assert(Path(v).relative_to(tmp_path)==Path(result_ref[k])) #end for - qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/opt') - command = 'rsync -a {} {}'.format(qa_files_path,tpath) - process = Popen(command,shell=True,stdout=PIPE,stderr=PIPE,close_fds=True) - out,err = process.communicate() - opt_path = os.path.join(tpath,'opt') - opt_infile = os.path.join(opt_path,'opt.in.xml') - assert(os.path.exists(opt_infile)) + opt_infile = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/opt/opt.in.xml" + assert(opt_infile.exists()) qa = QmcpackAnalyzer(opt_infile,analyze=True,equilibration=5) @@ -174,7 +165,7 @@ def test_get_result(): sim.create_directories() - qa.save(os.path.join(sim.imresdir,sim.analyzer_image)) + qa.save(Path(sim.imresdir).resolve() / sim.analyzer_image) result = sim.get_result('jastrow',None) @@ -184,46 +175,53 @@ def test_get_result(): assert(set(result.keys())==set(result_ref.keys())) for k,v in result.items(): - assert(v.replace(tpath,'').lstrip('/')==result_ref[k]) + assert(Path(v).relative_to(tmp_path)==Path(result_ref[k])) #end for clear_all_sims() - restore_nexus() #end def test_get_result - -def test_incorporate_result(): - import os +@isolate_nexus_core +def test_incorporate_result(tmp_path): import shutil - from subprocess import Popen,PIPE from numpy import array - from ..developer import NexusError, obj + from ..developer import obj from ..nexus_base import nexus_core from .test_vasp_simulation import setup_vasp_sim as get_vasp_sim - from .test_vasp_simulation import pseudo_inputs as vasp_pseudo_inputs from .test_qmcpack_converter_simulations import get_pw2qmcpack_sim from .test_qmcpack_converter_simulations import get_convert4qmc_sim from .test_qmcpack_converter_simulations import get_pyscf_to_afqmc_sim - pseudo_inputs = obj(vasp_pseudo_inputs) - - tpath = testing.setup_unit_test_output_directory('qmcpack_simulation','test_incorporate_result',**pseudo_inputs) - nexus_core.runs = '' nexus_core.results = '' - + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + + create_pseudo_files( + tmp_dir=tmp_path, + pseudos=["C.POTCAR"], + pseudo_strs=[( + "This is not a real POTCAR file.\n" + "\n" + "End of Dataset\n" + )] + ) # incorporate vasp structure sim = get_qmcpack_sim(identifier='qmc_vasp_structure',tiling=(2,2,2)) - vasp_struct = get_vasp_sim(tpath,identifier='vasp_structure',files=True) + vasp_struct = get_vasp_sim(tmp_path,identifier='vasp_structure',copy_files=True) - assert(sim.locdir.strip('/')==tpath.strip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) pc_file = 'diamond_POSCAR' cc_file = vasp_struct.identifier+'.CONTCAR' - shutil.copy2(os.path.join(tpath,pc_file),os.path.join(tpath,cc_file)) + shutil.copy2( + src = tmp_path / pc_file, + dst = tmp_path / cc_file, + ) result = vasp_struct.get_result('structure',None) @@ -253,15 +251,12 @@ def test_incorporate_result(): result = p2q_orb.get_result('orbitals',None) - p2q_output_path = os.path.join(tpath,'pwscf_output') - if not os.path.exists(p2q_output_path): - os.makedirs(p2q_output_path) - #end if - p2q_h5file = os.path.join(p2q_output_path,'pwscf.pwscf.h5') - f = open(p2q_h5file,'w') - f.write('') - f.close() - assert(os.path.exists(p2q_h5file)) + p2q_output_path = tmp_path / 'pwscf_output' + p2q_output_path.mkdir() + + p2q_h5file = p2q_output_path / 'pwscf.pwscf.h5' + p2q_h5file.touch() + assert(p2q_h5file.exists()) spo = sim.input.get('bspline') assert(spo.href=='MISSING.h5') @@ -278,8 +273,8 @@ def test_incorporate_result(): result = c4q_orb.get_result('orbitals',None) - wfn_file = os.path.join(tpath,'c4q_orbitals.wfj.xml') - wfn_file2 = os.path.join(tpath,'c4q_orbitals.orbs.h5') + wfn_file = tmp_path / 'c4q_orbitals.wfj.xml' + wfn_file2 = tmp_path / 'c4q_orbitals.orbs.h5' input = sim.input.copy() dset = input.get('determinantset') dset.href = 'orbs.h5' @@ -287,9 +282,9 @@ def test_incorporate_result(): del input.simulation input.qmcsystem = qs input.write(wfn_file) - assert(os.path.exists(wfn_file)) - open(wfn_file2,'w').write('fake') - assert(os.path.exists(wfn_file2)) + assert(wfn_file.exists()) + wfn_file2.write_text('fake') + assert(wfn_file2.exists()) from ..qmcpack_input import QmcpackInput inp = QmcpackInput(wfn_file) @@ -306,15 +301,11 @@ def test_incorporate_result(): # incorporate qmcpack jastrow sim = get_qmcpack_sim(identifier='qmc_jastrow') - qa_files_path = testing.unit_test_file_path('qmcpack_analyzer','diamond_gamma/opt') - command = 'rsync -a {} {}'.format(qa_files_path,tpath) - process = Popen(command,shell=True,stdout=PIPE,stderr=PIPE,close_fds=True) - out,err = process.communicate() - opt_path = os.path.join(tpath,'opt') - opt_infile = os.path.join(opt_path,'opt.in.xml') - assert(os.path.exists(opt_infile)) - opt_file = os.path.join(opt_path,'opt.s004.opt.xml') - assert(os.path.exists(opt_file)) + opt_path = TEST_DIR / "test_qmcpack_analyzer_files/diamond_gamma/opt" + opt_infile = opt_path / 'opt.in.xml' + assert(opt_infile.exists()) + opt_file = opt_path / 'opt.s004.opt.xml' + assert(opt_file.exists()) result = obj(opt_file=opt_file) @@ -377,22 +368,21 @@ def test_incorporate_result(): assert(ham.filename=='p2a_wavefunction.afqmc.h5') clear_all_sims() - restore_nexus() #end def test_incorporate_result() - -def test_check_sim_status(): - import os +@isolate_nexus_core +def test_check_sim_status(tmp_path): from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('qmcpack_simulation','test_check_sim_status',divert=True) - nexus_core.runs = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_qmcpack_sim(identifier='qmc') - assert(sim.locdir.rstrip('/')==tpath.rstrip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) assert(not sim.finished) assert(not sim.failed) @@ -406,18 +396,14 @@ def test_check_sim_status(): assert(not sim.finished) assert(not sim.failed) - outfile = os.path.join(tpath,sim.outfile) + outfile = tmp_path / sim.outfile out_text = 'Total Execution' - out = open(outfile,'w') - out.write(out_text) - out.close() - assert(os.path.exists(outfile)) - assert(out_text in open(outfile,'r').read()) - errfile = os.path.join(tpath,sim.errfile) - err = open(errfile,'w') - err.write('') - err.close() - assert(os.path.exists(errfile)) + outfile.write_text(out_text) + assert(outfile.exists()) + assert(out_text in outfile.read_text()) + errfile = tmp_path / sim.errfile + errfile.touch() + assert(errfile.exists()) sim.check_sim_status() @@ -425,6 +411,5 @@ def test_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_check_sim_status() diff --git a/nexus/nexus/tests/test_quantum_package_analyzer.py b/nexus/nexus/tests/test_quantum_package_analyzer.py index 36d76ca313..8b36078349 100644 --- a/nexus/nexus/tests/test_quantum_package_analyzer.py +++ b/nexus/nexus/tests/test_quantum_package_analyzer.py @@ -1,14 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QUANTUM_PACKAGE_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QUANTUM_PACKAGE_ANALYZER) - -def test_import(): - from ..quantum_package_analyzer import QuantumPackageAnalyzer -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True diff --git a/nexus/nexus/tests/test_quantum_package_input.py b/nexus/nexus/tests/test_quantum_package_input.py index b177a5ec13..aec81389ad 100644 --- a/nexus/nexus/tests/test_quantum_package_input.py +++ b/nexus/nexus/tests/test_quantum_package_input.py @@ -1,12 +1,14 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QUANTUM_PACKAGE_INPUT) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QUANTUM_PACKAGE_INPUT) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from pathlib import Path from .. import testing -from ..testing import value_eq,object_eq,text_eq,check_object_eq +from ..testing import object_eq def format_value(v): @@ -248,16 +250,9 @@ def check_vs_serial_reference(qi,name): ''' -def test_import(): - from ..quantum_package_input import QuantumPackageInput - from ..quantum_package_input import generate_quantum_package_input -#end def test_import - - def test_empty_init(): from ..quantum_package_input import QuantumPackageInput - from ..quantum_package_input import generate_quantum_package_input qi = QuantumPackageInput() @@ -266,12 +261,9 @@ def test_empty_init(): def test_read(): - import os from ..quantum_package_input import QuantumPackageInput - tpath = testing.setup_unit_test_output_directory('quantum_package_input','test_generate',file_sets=['h2o.ezfio']) - - ezfio = os.path.join(tpath,'h2o.ezfio') + ezfio = Path(__file__+"/../test_quantum_package_input_files/h2o.ezfio").resolve() qi = QuantumPackageInput(ezfio) @@ -280,17 +272,14 @@ def test_read(): -def test_generate(): +def test_generate(tmp_path): import os - from ..developer import obj from ..physical_system import generate_physical_system from ..quantum_package_input import generate_quantum_package_input - tpath = testing.setup_unit_test_output_directory('quantum_package_input','test_generate') - # water molecule rhf - xyz_path = os.path.join(tpath,'H2O.xyz') - open(xyz_path,'w').write(h2o_xyz) + xyz_path = tmp_path / 'H2O.xyz' + xyz_path.write_text(h2o_xyz) system = generate_physical_system( structure = xyz_path, @@ -309,8 +298,8 @@ def test_generate(): # O2 molecule selci - xyz_path = os.path.join(tpath,'O2.xyz') - open(xyz_path,'w').write(o2_xyz) + xyz_path = tmp_path / 'O2.xyz' + xyz_path.write_text(o2_xyz) system = generate_physical_system( structure = xyz_path, diff --git a/nexus/nexus/tests/test_quantum_package_simulation.py b/nexus/nexus/tests/test_quantum_package_simulation.py index 144c8439fe..1175d19cad 100644 --- a/nexus/nexus/tests/test_quantum_package_simulation.py +++ b/nexus/nexus/tests/test_quantum_package_simulation.py @@ -1,22 +1,23 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.QUANTUM_PACKAGE_SIMULATION) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.QUANTUM_PACKAGE_SIMULATION) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from pathlib import Path +from . import isolate_nexus_core + from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq +from ..testing import object_eq def clear_all_sims(): from ..quantum_package import QuantumPackage - + from nexus.simulation import Simulation QuantumPackage.qprc = None - testing.clear_all_sims() + Simulation.clear_all_sims() #end def clear_all_sims @@ -50,12 +51,6 @@ def get_quantum_package_sim(**kwargs): -def test_import(): - from ..quantum_package import QuantumPackage,generate_quantum_package -#end def test_import - - - def test_minimal_init(): sim = get_quantum_package_sim() @@ -111,7 +106,7 @@ def test_get_result(): def test_incorporate_result(): - from ..developer import NexusError, obj + from ..developer import NexusError from ..machines import job from ..simulation import Simulation from ..gamess import generate_gamess,Gamess @@ -154,19 +149,19 @@ def test_incorporate_result(): #end def test_incorporate_result - -def test_check_sim_status(): +@isolate_nexus_core +def test_check_sim_status(tmp_path): import os - from ..developer import NexusError, obj from ..nexus_base import nexus_core - tpath = testing.setup_unit_test_output_directory('quantum_package_simulation','test_check_sim_status',divert=True) - nexus_core.runs = '' + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_quantum_package_sim() - assert(sim.locdir.rstrip('/')==tpath.rstrip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) assert(not sim.finished) assert(not sim.failed) @@ -181,12 +176,10 @@ def test_check_sim_status(): #end try sim.create_directories() - outfile = os.path.join(sim.locdir,sim.outfile) + outfile = Path(sim.locdir).resolve() / sim.outfile outfile_text = '* SCF energy' - out = open(outfile,'w') - out.write(outfile_text) - out.close() - assert(outfile_text in open(outfile,'r').read()) + outfile.write_text(outfile_text) + assert(outfile_text in outfile.read_text()) sim.job.finished = True sim.check_sim_status() @@ -195,5 +188,4 @@ def test_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_check_sim_status diff --git a/nexus/nexus/tests/test_required_dependencies.py b/nexus/nexus/tests/test_required_dependencies.py deleted file mode 100644 index acb604acd1..0000000000 --- a/nexus/nexus/tests/test_required_dependencies.py +++ /dev/null @@ -1,21 +0,0 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.REQUIRED_DEPENDENCIES) -except ImportError: - pass - - -def test_numpy_available(): - from .. import versions - assert(versions.numpy_available) -#end def test_numpy_available - - -# skip this since the rest of the test set actually tells you if it is supported -#def test_numpy_supported(): -# from .. import versions -# if versions.numpy_available: -# assert(versions.numpy_supported) -# #end if -##end def test_numpy_supported diff --git a/nexus/nexus/tests/test_rmg_analyzer.py b/nexus/nexus/tests/test_rmg_analyzer.py index 6b5d7bd7f6..92e21d0f75 100644 --- a/nexus/nexus/tests/test_rmg_analyzer.py +++ b/nexus/nexus/tests/test_rmg_analyzer.py @@ -1,17 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.RMG_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.RMG_ANALYZER) -from .. import testing -from ..testing import value_eq,object_eq,text_eq - - -def test_import(): - from ..rmg_analyzer import RmgAnalyzer -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True diff --git a/nexus/nexus/tests/test_rmg_input.py b/nexus/nexus/tests/test_rmg_input.py index ac572f5dd5..7ff4cb77e6 100644 --- a/nexus/nexus/tests/test_rmg_input.py +++ b/nexus/nexus/tests/test_rmg_input.py @@ -1,57 +1,47 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.RMG_INPUT) -except ImportError: - pass - -from .. import testing -from ..testing import failed -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import value_eq,object_eq,check_object_eq -from .. import versions - - -associated_files = dict() - -input_files = ''' - AlN32_input - atomO_polarized_input - BlackPhosphorus_Delocalize_both_pp_and_proj_davidson_input - BlackPhosphorus_Delocalize_both_pp_and_proj_multigrid_input - BlackPhosphorus_input - BlackPhosphorus_input_1nongammapoint - BlackPhosphorus_input_band - BlackPhosphorus_Localize_both_pp_and_proj_davidson_input - BlackPhosphorus_Localize_both_pp_and_proj_multigrid_input - BlackPhosphorus_Localize_pp_only_davidson_input - BlackPhosphorus_Localize_pp_only_multigrid_input - BlackPhosphorus_Localize_proj_only_davidson_input - BlackPhosphorus_Localize_proj_only_multigrid_input - C60_input - Diamond16_input - Diamond2_input - Fe_2atom_input - graphite_stress_input - Mg_2atom_input - nanotube_80_input - nanotube_80_input_band - nanotube_80_input_band1 - NiO512_input - NiO8_input - Pt_bulk_spinorbit_input - Pt_bulk_spinorbit_input_band - Si_8atoms_EXX_kpoints_input - U_bulk_spinorbit_RMG_input - '''.split() - - - - -def get_files(): - return testing.collect_unit_test_file_paths('rmg_input',associated_files) -#end def get_files - +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.RMG_INPUT) + +from ..generic import generic_settings +generic_settings.raise_error = True + +from importlib.util import find_spec +from . import TEST_DIR +from ..testing import value_eq,check_object_eq + +TEST_FILES = { + "AlN32_input": TEST_DIR / "test_rmg_input_files/AlN32_input", + "atomO_polarized_input": TEST_DIR / "test_rmg_input_files/atomO_polarized_input", + "BlackPhosphorus_Delocalize_both_pp_and_proj_davidson_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Delocalize_both_pp_and_proj_davidson_input", + "BlackPhosphorus_Delocalize_both_pp_and_proj_multigrid_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Delocalize_both_pp_and_proj_multigrid_input", + "BlackPhosphorus_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_input", + "BlackPhosphorus_input_1nongammapoint": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_input_1nongammapoint", + "BlackPhosphorus_input_band": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_input_band", + "BlackPhosphorus_Localize_both_pp_and_proj_davidson_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Localize_both_pp_and_proj_davidson_input", + "BlackPhosphorus_Localize_both_pp_and_proj_multigrid_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Localize_both_pp_and_proj_multigrid_input", + "BlackPhosphorus_Localize_pp_only_davidson_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Localize_pp_only_davidson_input", + "BlackPhosphorus_Localize_pp_only_multigrid_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Localize_pp_only_multigrid_input", + "BlackPhosphorus_Localize_proj_only_davidson_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Localize_proj_only_davidson_input", + "BlackPhosphorus_Localize_proj_only_multigrid_input": TEST_DIR / "test_rmg_input_files/BlackPhosphorus_Localize_proj_only_multigrid_input", + "C60_input": TEST_DIR / "test_rmg_input_files/C60_input", + "Diamond16_input": TEST_DIR / "test_rmg_input_files/Diamond16_input", + "Diamond2_input": TEST_DIR / "test_rmg_input_files/Diamond2_input", + "Fe_2atom_input": TEST_DIR / "test_rmg_input_files/Fe_2atom_input", + "graphite_stress_input": TEST_DIR / "test_rmg_input_files/graphite_stress_input", + "Mg_2atom_input": TEST_DIR / "test_rmg_input_files/Mg_2atom_input", + "nanotube_80_input": TEST_DIR / "test_rmg_input_files/nanotube_80_input", + "nanotube_80_input_band": TEST_DIR / "test_rmg_input_files/nanotube_80_input_band", + "nanotube_80_input_band1": TEST_DIR / "test_rmg_input_files/nanotube_80_input_band1", + "NiO512_input": TEST_DIR / "test_rmg_input_files/NiO512_input", + "NiO8_input": TEST_DIR / "test_rmg_input_files/NiO8_input", + "Pt_bulk_spinorbit_input": TEST_DIR / "test_rmg_input_files/Pt_bulk_spinorbit_input", + "Pt_bulk_spinorbit_input_band": TEST_DIR / "test_rmg_input_files/Pt_bulk_spinorbit_input_band", + "Si_8atoms_EXX_kpoints_input": TEST_DIR / "test_rmg_input_files/Si_8atoms_EXX_kpoints_input", + "U_bulk_spinorbit_RMG_input": TEST_DIR / "test_rmg_input_files/U_bulk_spinorbit_RMG_input", + } + +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def make_serial_reference(ri): @@ -673,51 +663,34 @@ def check_vs_serial_reference(gi,name): #end def check_vs_serial_reference -def test_files(): - filenames = input_files - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - - -def test_import(): - from ..rmg_input import RmgInput -#end def test_import - - - def test_empty_init(): from ..rmg_input import RmgInput ri = RmgInput() #end test_empty_init - def test_read(): from ..rmg_input import RmgInput - - files = get_files() infiles_read = {} - for infile in input_files: - ri_read = RmgInput(files[infile]) + for infile in TEST_FILES: + ri_read = RmgInput(TEST_FILES[infile]) assert(ri_read.is_valid()) infiles_read[infile] = ri_read #end for - input_files_check = ''' - BlackPhosphorus_input - BlackPhosphorus_input_band - BlackPhosphorus_Localize_both_pp_and_proj_multigrid_input - C60_input - Diamond16_input - graphite_stress_input - NiO8_input - Pt_bulk_spinorbit_input - Pt_bulk_spinorbit_input_band - Si_8atoms_EXX_kpoints_input - '''.split() + input_files_check = ( + "BlackPhosphorus_input", + "BlackPhosphorus_input_band", + "BlackPhosphorus_Localize_both_pp_and_proj_multigrid_input", + "C60_input", + "Diamond16_input", + "graphite_stress_input", + "NiO8_input", + "Pt_bulk_spinorbit_input", + "Pt_bulk_spinorbit_input_band", + "Si_8atoms_EXX_kpoints_input", + ) # print out the reference text (used in generate_serial_references) #for infile in input_files_check: @@ -737,18 +710,13 @@ def test_read(): -def test_write(): - import os +def test_write(tmp_path): from ..rmg_input import RmgInput - tpath = testing.setup_unit_test_output_directory('rmg_input','test_write') - - files = get_files() - - for infile in input_files: - write_file = os.path.join(tpath,infile) + for infile in TEST_FILES: + write_file = tmp_path / infile - ri_read = RmgInput(files[infile]) + ri_read = RmgInput(TEST_FILES[infile]) ri_read.write(write_file) @@ -919,7 +887,7 @@ def test_generate(): ) check_vs_serial_reference(ri,infile) - if versions.spglib_available and versions.seekpath_available: + if find_spec("spglib") is not None and find_spec("seekpath") is not None: nio8 = generate_physical_system( units = 'B', axes = 7.8811*np.identity(3), diff --git a/nexus/nexus/tests/test_rmg_simulation.py b/nexus/nexus/tests/test_rmg_simulation.py index 696ce2fc64..a27afd83a4 100644 --- a/nexus/nexus/tests/test_rmg_simulation.py +++ b/nexus/nexus/tests/test_rmg_simulation.py @@ -1,20 +1,11 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.RMG_SIMULATION) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.RMG_SIMULATION) -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims -from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq +from ..generic import generic_settings +generic_settings.raise_error = True - - -def test_import(): - from ..rmg import Rmg,generate_rmg -#end def test_import +from ..testing import clear_all_sims diff --git a/nexus/nexus/tests/test_settings.py b/nexus/nexus/tests/test_settings.py index 44b28d88aa..0549fb297a 100644 --- a/nexus/nexus/tests/test_settings.py +++ b/nexus/nexus/tests/test_settings.py @@ -1,21 +1,18 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.SETTINGS_OPERATION) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus -from ..testing import value_eq,object_eq +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.SETTINGS_OPERATION) +from ..generic import generic_settings +generic_settings.raise_error = True -def test_import(): - from nexus import settings,Settings -#end def test_import +from pathlib import Path +from . import isolate_nexus_core +from .. import testing +from ..testing import object_eq -def test_settings(): +@isolate_nexus_core +def test_settings(tmp_path): # test full imports import os from nexus import settings,Settings,obj @@ -32,11 +29,6 @@ def test_settings(): testing.check_final_state() - tpath = testing.setup_unit_test_output_directory('settings','test_settings') - - # divert logging function - divert_nexus() - def aux_defaults(): # check that Job and ProjectManager settings are at default values assert(Job.machine is None) @@ -57,7 +49,7 @@ def check_settings_core_noncore(): 'primary_modes', 'progress_tty', 'pseudo_dir', 'pseudopotentials', 'remote_directory', 'results', 'runs', 'skip_submit', 'sleep', 'stages', 'stages_set', 'status', - 'status_modes', 'status_only', 'trace', 'verbose' + 'status_modes', 'status_only', 'trace', 'verbose', 'dynamic' ]) nnckeys_check = set([ 'basis_dir', 'basissets', 'pseudo_dir', 'pseudopotentials' @@ -69,7 +61,7 @@ def check_settings_core_noncore(): 'modes', 'monitor', 'primary_modes', 'progress_tty', 'pseudo_dir', 'pseudopotentials', 'remote_directory', 'results', 'runs', 'skip_submit', 'sleep', 'stages', 'stages_set', 'status', - 'status_modes', 'status_only', 'trace', 'verbose' + 'status_modes', 'status_only', 'trace', 'verbose', 'dynamic' ]) setkeys_allowed = setkeys_check | Settings.allowed_vars @@ -94,7 +86,7 @@ def check_settings_core_noncore(): if isinstance(v1,obj): assert(object_eq(v1,v2)) else: - assert(value_eq(v1,v2)) + assert(v1 == v2) #end if #end for #end for @@ -139,8 +131,8 @@ def check_empty_settings(): check_empty_settings() # check that a few basic user settings are applied appropriately - cwd = os.getcwd() - os.chdir(tpath) + cwd = Path.cwd() + os.chdir(tmp_path) dft_pseudos = ['Ni.opt.upf','O.opt.upf'] qmc_pseudos = ['Ni.opt.xml','O.opt.xml'] pseudos = dft_pseudos+qmc_pseudos @@ -148,9 +140,9 @@ def check_empty_settings(): if not os.path.exists(pseudo_path): os.makedirs(pseudo_path) for file in pseudos: - filepath = os.path.join(pseudo_path,file) - if not os.path.exists(filepath): - open(filepath,'w').close() + filepath = Path(pseudo_path) / file + if not filepath.exists(): + filepath.touch() #end if #end for #end if @@ -175,7 +167,4 @@ def check_empty_settings(): # check that a new empty settings works following basic check_empty_settings() - - # restore logging function - restore_nexus() #end def test_settings diff --git a/nexus/nexus/tests/test_simulation_module.py b/nexus/nexus/tests/test_simulation_module.py index fe756b9e39..4925e2e5fd 100644 --- a/nexus/nexus/tests/test_simulation_module.py +++ b/nexus/nexus/tests/test_simulation_module.py @@ -1,25 +1,23 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.SIMULATION) -except ImportError: - pass - -from .. import testing +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.SIMULATION) + +from ..generic import generic_settings +generic_settings.raise_error = True + + +from pathlib import Path +from . import isolate_nexus_core +from nexus.nexus_base import nexus_core + from ..testing import value_eq,object_eq from ..testing import FailedTest,failed -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import divert_nexus,restore_nexus - -from .. import versions from ..developer import obj +from ..machines import Job from ..simulation import Simulation,SimulationInput,SimulationAnalyzer -testing.divert_nexus_errors() - - class SimulationInputForTests(SimulationInput): def __init__(self,*args,**kwargs): SimulationInput.__init__(self,*args,**kwargs) @@ -106,7 +104,6 @@ def incorporate_result(self,result_name,result,sim): def get_sim(**kwargs): from ..machines import job from ..simulation import Simulation - test_job = job(machine='ws1',app_command='test.x') n = len(get_sim_simulations) @@ -378,36 +375,18 @@ def make_network(network,**kwargs): - -def test_import(): - from .. import simulation - from ..simulation import Simulation,SimulationInput,SimulationAnalyzer - from ..simulation import SimulationImage - from ..simulation import NullSimulationInput,NullSimulationAnalyzer - from ..simulation import GenericSimulation - from ..simulation import SimulationInputTemplate - from ..simulation import SimulationInputMultiTemplate - from ..simulation import input_template,multi_input_template - from ..simulation import generate_simulation -#end def test_import - - - -def test_simulation_input(): - import os +def test_simulation_input(tmp_path): from ..developer import NexusError from ..simulation import SimulationInput - tpath = testing.setup_unit_test_output_directory('simulation','test_simulation_input') - # empty init si = SimulationInput() # write - infile = os.path.join(tpath,'sim_input.in') + infile = tmp_path / 'sim_input.in' wtext = 'simulation input' si.write_file_text(infile,wtext) - assert(os.path.exists(infile)) + assert(infile.exists()) # read rtext = si.read_file_text(infile) @@ -443,7 +422,6 @@ def test_simulation_input(): def test_simulation_analyzer(): - import os from ..developer import NexusError from ..simulation import SimulationAnalyzer @@ -472,8 +450,7 @@ def test_simulation_analyzer(): -def test_simulation_input_template(): - import os +def test_simulation_input_template(tmp_path): from string import Template from ..developer import obj, NexusError from ..simulation import SimulationInput @@ -481,9 +458,6 @@ def test_simulation_input_template(): from ..simulation import SimulationInputTemplate from ..simulation import input_template - tpath = testing.setup_unit_test_output_directory('simulation','test_simulation_input_template') - - # empty init si_empty = input_template() assert(isinstance(si_empty,SimulationInput)) @@ -509,10 +483,9 @@ def test_simulation_input_template(): file2 = "$file.$ext2" ''' - template_filepath = os.path.join(tpath,'template_file.txt') - - open(template_filepath,'w').write(template_text) + template_filepath = tmp_path / 'template_file.txt' + template_filepath.write_text(template_text) # read si_read = input_template(template_filepath) @@ -594,46 +567,42 @@ def try_write(si): text = si_write.write() assert(text==text_ref) - input_filepath = os.path.join(tpath,'input_file.txt') + input_filepath = tmp_path / 'input_file.txt' si_write.write(input_filepath) - assert(open(input_filepath,'r').read()==text_ref) - + assert(input_filepath.read_text()==text_ref) #end def test_simulation_input_template -def test_simulation_input_multi_template(): - import os +def test_simulation_input_multi_template(tmp_path): from string import Template - from ..developer import obj, NexusError + from ..developer import obj from ..simulation import SimulationInput from ..simulation import GenericSimulationInput from ..simulation import SimulationInputMultiTemplate from ..simulation import multi_input_template - tpath = testing.setup_unit_test_output_directory('simulation','test_simulation_input_multi_template') - # make template files - template1_filepath = os.path.join(tpath,'template1.txt') - template2_filepath = os.path.join(tpath,'template2.txt') - template3_filepath = os.path.join(tpath,'template3.txt') + template1_filepath = tmp_path / 'template1.txt' + template2_filepath = tmp_path / 'template2.txt' + template3_filepath = tmp_path / 'template3.txt' - open(template1_filepath,'w').write(''' + template1_filepath.write_text(''' name = "$name" a = $a ''') - open(template2_filepath,'w').write(''' + template2_filepath.write_text(''' name = "$name" b = $b ''') - open(template3_filepath,'w').write(''' + template3_filepath.write_text(''' name = "$name" c = $c ''') - input1_filepath = os.path.join(tpath,'input_file1.txt') - input2_filepath = os.path.join(tpath,'input_file2.txt') - input3_filepath = os.path.join(tpath,'input_file3.txt') + input1_filepath = tmp_path / 'input_file1.txt' + input2_filepath = tmp_path / 'input_file2.txt' + input3_filepath = tmp_path / 'input_file3.txt' # empty init @@ -726,9 +695,9 @@ def test_simulation_input_multi_template(): assert(object_eq(si_write.write(),write_ref)) si_write.write(input1_filepath) - assert(os.path.exists(input1_filepath)) - assert(os.path.exists(input2_filepath)) - assert(os.path.exists(input3_filepath)) + assert(input1_filepath.exists()) + assert(input2_filepath.exists()) + assert(input3_filepath.exists()) # read @@ -749,7 +718,6 @@ def test_simulation_input_multi_template(): assert(sit.allow_not_set==set()) #end for assert(object_eq(si_read.write(),write_ref)) - #end def test_simulation_input_multi_template @@ -1037,12 +1005,14 @@ def complete(sim): #end def test_indicator_checks - -def test_create_directories(): +@isolate_nexus_core +def test_create_directories(tmp_path): import os from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_create_directories',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = Simulation() @@ -1056,36 +1026,33 @@ def test_create_directories(): assert(os.path.exists(s.imlocdir)) assert(s.created_directories) - restore_nexus() - Simulation.clear_all_sims() #end def test_create_directories - -def test_file_text(): - import os +@isolate_nexus_core +def test_file_text(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_create_directories',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = Simulation() s.create_directories() - outfile = os.path.join(s.locdir,s.outfile) - errfile = os.path.join(s.locdir,s.errfile) + outfile = Path(s.locdir).resolve() / s.outfile + errfile = Path(s.locdir).resolve() / s.errfile out_text = 'output' err_text = 'error' - open(outfile,'w').write(out_text) - open(errfile,'w').write(err_text) + outfile.write_text(out_text) + errfile.write_text(err_text) assert(s.outfile_text()==out_text) assert(s.errfile_text()==err_text) - restore_nexus() - Simulation.clear_all_sims() #end def test_file_text @@ -1442,7 +1409,7 @@ class GenInput(SimulationInput,GenericSimulationInput): #end def test_has_generic_input - +@isolate_nexus_core def test_check_dependencies(): from ..developer import obj, NexusError from ..simulation import Simulation @@ -1517,7 +1484,6 @@ def test_check_dependencies(): # existent dependency but generic input - divert_nexus_log() class GenInput(SimulationInput,GenericSimulationInput): None #end class GenInput @@ -1544,7 +1510,6 @@ class GenInput(SimulationInput,GenericSimulationInput): except Exception as e: failed(str(e)) #end try - restore_nexus_log() Simulation.clear_all_sims() #end def test_check_dependencies @@ -1581,7 +1546,7 @@ def test_get_dependencies(): s22 = get_test_sim(dependencies=deps) simdeps[s22.simid] = deps - dependencies = [ + deps = [ (s21,'quant1'), (s22,'quant2'), ] @@ -1716,41 +1681,40 @@ def test_downstream_simids(): -def test_copy_file(): +def test_copy_file(tmp_path): import os from ..simulation import Simulation - - tpath = testing.setup_unit_test_output_directory('simulation','test_copy_file') - opath = os.path.join(tpath,'other') + opath = tmp_path / 'other' if not os.path.exists(opath): os.makedirs(opath) #end if - file1 = os.path.join(tpath,'file.txt') - file2 = os.path.join(opath,'file.txt') + file1 = tmp_path / 'file.txt' + file2 = opath / 'file.txt' - open(file1,'w').write('text') - assert(os.path.exists(file1)) + file1.write_text('text') + assert(file1.exists()) s = get_sim() s.copy_file(file1,opath) - assert(os.path.exists(file2)) - assert(open(file2,'r').read().strip()=='text') + assert(file2.exists()) + assert(file2.read_text().strip()=='text') Simulation.clear_all_sims() #end def test_copy_file - -def test_save_load_image(): - import os +@isolate_nexus_core +def test_save_load_image(tmp_path): from ..developer import obj from ..simulation import Simulation,SimulationImage - tpath = testing.setup_unit_test_output_directory('simulation','test_save_load_image',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] nsave = 30 nload = 22 @@ -1765,8 +1729,8 @@ def test_save_load_image(): sim.save_image() - imagefile = os.path.join(sim.imlocdir,sim.sim_image) - assert(os.path.exists(imagefile)) + imagefile = Path(sim.imlocdir) / sim.sim_image + assert(imagefile.exists()) image = obj() image.load(imagefile) @@ -1788,52 +1752,49 @@ def test_save_load_image(): assert(field in sim) assert(value_eq(sim[field],orig[field])) #end for - - restore_nexus() - Simulation.clear_all_sims() #end def test_save_load_image - -def test_load_analyzer_image(): - import os +@isolate_nexus_core +def test_load_analyzer_image(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_save_load_analyzer_image',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_test_sim() - if not os.path.exists(sim.imresdir): - os.makedirs(sim.imresdir) + if not Path(sim.imresdir).exists(): + Path(sim.imresdir).mkdir(parents=True) #end if - analyzer_file = os.path.join(sim.imresdir,sim.analyzer_image) + analyzer_file = Path(sim.imresdir).resolve() / sim.analyzer_image a = sim.analyzer_type(None) assert(not a.analysis_performed) a.analyze() assert(a.analysis_performed) a.save(analyzer_file) - assert(os.path.exists(analyzer_file)) + assert(Path(analyzer_file).exists()) a2 = sim.load_analyzer_image() assert(isinstance(a2,sim.analyzer_type)) assert(a2.analysis_performed) assert(object_eq(a2,a)) - restore_nexus() - Simulation.clear_all_sims() #end def test_load_analyzer_image - -def test_save_attempt(): - import os +@isolate_nexus_core +def test_save_attempt(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_save_attempt',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sim = get_test_sim() @@ -1843,30 +1804,29 @@ def test_save_attempt(): assert(sim.attempt_files()==files) for file in files: - open(os.path.join(sim.locdir,file),'w').write('made an attempt') + (Path(sim.locdir).resolve() / file).write_text('made an attempt') #end for - attempt_dir = os.path.join(sim.locdir,'{}_attempt1'.format(sim.identifier)) - assert(not os.path.exists(attempt_dir)) + attempt_dir = Path(sim.locdir).resolve() / f'{sim.identifier}_attempt1' + assert(not attempt_dir.exists()) sim.save_attempt() - assert(os.path.exists(attempt_dir)) + assert(attempt_dir.exists()) for file in files: - assert(not os.path.exists(os.path.join(sim.locdir,file))) - assert(os.path.exists(os.path.join(attempt_dir,file))) + assert(not (Path(sim.locdir).resolve() / file).exists()) + assert((Path(attempt_dir).resolve() / file).exists()) #end for - restore_nexus() - Simulation.clear_all_sims() #end def test_save_attempt - -def test_write_inputs(): - import os +@isolate_nexus_core +def test_write_inputs(tmp_path): from ..simulation import Simulation,input_template - tpath = testing.setup_unit_test_output_directory('simulation','test_write_inputs',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] template = ''' name = "$name" @@ -1886,49 +1846,47 @@ def test_write_inputs(): ) s.create_directories() - input_file = os.path.join(s.locdir,s.infile) - image_file = os.path.join(s.imlocdir,s.sim_image) - input_image_file = os.path.join(s.imlocdir,s.input_image) + input_file = Path(s.locdir).resolve() / s.infile + image_file = Path(s.imlocdir).resolve() / s.sim_image + input_image_file = Path(s.imlocdir).resolve() / s.input_image assert(not s.setup) - assert(not os.path.exists(input_file)) - assert(not os.path.exists(image_file)) - assert(not os.path.exists(input_image_file)) + assert(not input_file.exists()) + assert(not image_file.exists()) + assert(not input_image_file.exists()) s.write_inputs() assert(s.setup) - assert(os.path.exists(input_file)) - assert(os.path.exists(image_file)) - assert(os.path.exists(input_image_file)) + assert(input_file.exists()) + assert(image_file.exists()) + assert(input_image_file.exists()) - assert(open(input_file,'r').read()==input_ref) + assert(input_file.read_text()==input_ref) s.setup = False s.load_image() assert(s.setup) - restore_nexus() - Simulation.clear_all_sims() - #end def test_write_inputs - -def test_send_files(): - import os +@isolate_nexus_core +def test_send_files(tmp_path): from ..nexus_base import nexus_core from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_send_files',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] # make fake data files data_file1 = 'data_file1.txt' data_file2 = 'data_file2.txt' - open(os.path.join(tpath,data_file1),'w').write('data1') - open(os.path.join(tpath,data_file2),'w').write('data2') + (tmp_path / data_file1).write_text('data1') + (tmp_path / data_file2).write_text('data2') data_files = [data_file1,data_file2] @@ -1942,39 +1900,38 @@ def test_send_files(): s.create_directories() - loc_data_file1 = os.path.join(s.locdir,data_file1) - loc_data_file2 = os.path.join(s.locdir,data_file2) + loc_data_file1 = Path(s.locdir).resolve() / data_file1 + loc_data_file2 = Path(s.locdir).resolve() / data_file2 assert(not s.sent_files) - assert(not os.path.exists(loc_data_file1)) - assert(not os.path.exists(loc_data_file2)) + assert(not loc_data_file1.exists()) + assert(not loc_data_file2.exists()) s.send_files() assert(s.sent_files) - assert(os.path.exists(loc_data_file1)) - assert(os.path.exists(loc_data_file2)) + assert(loc_data_file1.exists()) + assert(loc_data_file2.exists()) - assert(open(loc_data_file1,'r').read()=='data1') - assert(open(loc_data_file2,'r').read()=='data2') + assert(loc_data_file1.read_text()=='data1') + assert(loc_data_file2.read_text()=='data2') s.sent_files = False s.load_image() assert(s.sent_files) - restore_nexus() - Simulation.clear_all_sims() - #end def test_send_files - -def test_submit(): +@isolate_nexus_core +def test_submit(tmp_path): from ..machines import job from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_submit',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = get_test_sim( job = job(machine='ws1',app_command='echo run'), @@ -1997,18 +1954,17 @@ def test_submit(): assert(j.internal_id in m.jobs) assert(j.internal_id in m.waiting) - restore_nexus() - Simulation.clear_all_sims() - #end def test_submit - -def test_update_process_id(): +@isolate_nexus_core +def test_update_process_id(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_update_process_id',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = get_test_sim() j = s.job @@ -2030,19 +1986,17 @@ def test_update_process_id(): s.load_image() assert(s.process_id==ref_pid) - restore_nexus() - Simulation.clear_all_sims() - #end def test_update_process_id - -def test_check_status(): - import os +@isolate_nexus_core +def test_check_status(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_check_status',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = get_test_sim() j = s.job @@ -2055,8 +2009,8 @@ def test_check_status(): s.create_directories() - open(os.path.join(s.locdir,s.outfile),'w').write('out') - open(os.path.join(s.locdir,s.errfile),'w').write('err') + (Path(s.locdir).resolve() / s.outfile).write_text('out') + (Path(s.locdir).resolve() / s.errfile).write_text('err') j.finished = True s.check_status() @@ -2067,29 +2021,27 @@ def test_check_status(): s.load_image() assert(s.finished) - restore_nexus() - Simulation.clear_all_sims() - #end def test_check_status - -def test_get_output(): - import os +@isolate_nexus_core +def test_get_output(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_get_output',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = get_test_sim() s.create_directories() - remote_image = os.path.join(s.imremdir,s.sim_image) - results_image = os.path.join(s.imresdir,s.sim_image) + remote_image = Path(s.imremdir).resolve() / s.sim_image + results_image = Path(s.imresdir).resolve() / s.sim_image - assert(not os.path.exists(remote_image)) - assert(not os.path.exists(results_image)) + assert(not remote_image.exists()) + assert(not results_image.exists()) assert(not s.finished) assert(value_eq(s.get_output_files(),[])) @@ -2100,22 +2052,22 @@ def test_get_output(): res_files = [] for file in files: - loc_files.append(os.path.join(s.locdir,file)) - res_files.append(os.path.join(s.resdir,file)) + loc_files.append(Path(s.locdir).resolve() / file) + res_files.append(Path(s.resdir).resolve() / file) #end for for loc_file in loc_files: - open(loc_file,'w').write('contents') + loc_file.write_text('contents') #end for s.finished = True assert(not s.got_output) for loc_file,res_file in zip(loc_files,res_files): - assert(os.path.exists(loc_file)) + assert(loc_file.exists()) if s.resdir!=s.locdir: - assert(not os.path.exists(res_file)) + assert(not res_file.exists()) else: - assert(os.path.exists(res_file)) + assert(res_file.exists()) #end if #end for @@ -2123,27 +2075,25 @@ def test_get_output(): assert(s.got_output) for loc_file,res_file in zip(loc_files,res_files): - assert(os.path.exists(loc_file)) - assert(os.path.exists(res_file)) + assert(loc_file.exists()) + assert(res_file.exists()) #end for s.got_output = False s.load_image() assert(s.got_output) - restore_nexus() - Simulation.clear_all_sims() - #end def test_get_output - -def test_analyze(): - import os +@isolate_nexus_core +def test_analyze(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_analyze',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] s = get_test_sim() @@ -2152,34 +2102,32 @@ def test_analyze(): assert(not s.finished) s.finished = True - analyzer_image = os.path.join(s.imresdir,s.analyzer_image) + analyzer_image = Path(s.imresdir).resolve() / s.analyzer_image assert(not s.analyzed) - assert(not os.path.exists(analyzer_image)) + assert(not analyzer_image.exists()) s.analyze() assert(s.analyzed) - assert(os.path.exists(analyzer_image)) + assert(analyzer_image.exists()) s.analyzed = False s.load_image() assert(s.analyzed) - restore_nexus() - Simulation.clear_all_sims() - #end def test_analyze - -def test_progress(): - import os +@isolate_nexus_core +def test_progress(tmp_path): from ..nexus_base import nexus_core from ..simulation import Simulation,input_template - tpath = testing.setup_unit_test_output_directory('simulation','test_progress',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] assert(nexus_core.mode==nexus_core.modes.stages) assert(len(nexus_core.stages)==0) @@ -2231,12 +2179,12 @@ def test_progress(): assert(not s.analyzed) assert(s.files==set()) assert(s.job.status==0) - assert(not os.path.exists(s.locdir)) - assert(not os.path.exists(s.remdir)) - assert(not os.path.exists(s.resdir)) - assert(not os.path.exists(s.imlocdir)) - assert(not os.path.exists(s.imremdir)) - assert(not os.path.exists(s.imresdir)) + assert(not Path(s.locdir).exists()) + assert(not Path(s.remdir).exists()) + assert(not Path(s.resdir).exists()) + assert(not Path(s.imlocdir).exists()) + assert(not Path(s.imremdir).exists()) + assert(not Path(s.imresdir).exists()) s.progress() @@ -2250,22 +2198,22 @@ def test_progress(): assert(not s.analyzed) assert(s.files==set([s.infile])) assert(s.job.status==1) - assert(os.path.exists(s.locdir)) - assert(os.path.exists(s.remdir)) - assert(os.path.exists(s.imlocdir)) - assert(os.path.exists(s.imremdir)) - assert(os.path.exists(os.path.join(s.locdir,s.infile))) - assert(os.path.exists(os.path.join(s.imlocdir,s.sim_image))) - assert(os.path.exists(os.path.join(s.imlocdir,s.input_image))) - assert(not os.path.exists(os.path.join(s.locdir,s.outfile))) - assert(not os.path.exists(os.path.join(s.locdir,s.errfile))) - assert(not os.path.exists(os.path.join(s.imlocdir,s.analyzer_image))) + assert(Path(s.locdir).exists()) + assert(Path(s.remdir).exists()) + assert(Path(s.imlocdir).exists()) + assert(Path(s.imremdir).exists()) + assert((Path(s.locdir).resolve() / s.infile).exists()) + assert((Path(s.imlocdir).resolve() / s.sim_image).exists()) + assert((Path(s.imlocdir).resolve() / s.input_image).exists()) + assert(not (Path(s.locdir).resolve() / s.outfile).exists()) + assert(not (Path(s.locdir).resolve() / s.errfile).exists()) + assert(not (Path(s.imlocdir).resolve() / s.analyzer_image).exists()) if s.resdir!=s.locdir: - assert(not os.path.exists(s.resdir)) - assert(not os.path.exists(s.imresdir)) + assert(not Path(s.resdir).exists()) + assert(not Path(s.imresdir).exists()) else: - assert(os.path.exists(s.resdir)) - assert(os.path.exists(s.imresdir)) + assert(Path(s.resdir).exists()) + assert(Path(s.imresdir).exists()) #end if # check image @@ -2284,12 +2232,12 @@ def test_progress(): # simulate job completion # create output and error files # set job status to finished - open(os.path.join(s.locdir,s.outfile),'w').write('out') - open(os.path.join(s.locdir,s.errfile),'w').write('err') + (Path(s.locdir).resolve() / s.outfile).write_text('out') + (Path(s.locdir).resolve() / s.errfile).write_text('err') s.job.finished = True - assert(os.path.exists(os.path.join(s.locdir,s.outfile))) - assert(os.path.exists(os.path.join(s.locdir,s.errfile))) + assert((Path(s.locdir) / s.outfile).exists()) + assert((Path(s.locdir) / s.errfile).exists()) # second progression @@ -2315,18 +2263,18 @@ def test_progress(): assert(s.finished) assert(s.got_output) assert(s.analyzed) - assert(os.path.exists(s.resdir)) - assert(os.path.exists(s.imresdir)) - assert(os.path.exists(os.path.join(s.resdir,s.infile))) - assert(os.path.exists(os.path.join(s.resdir,s.errfile))) - assert(os.path.exists(os.path.join(s.resdir,s.outfile))) - assert(os.path.exists(os.path.join(s.imresdir,s.sim_image))) - assert(os.path.exists(os.path.join(s.imresdir,s.input_image))) - assert(os.path.exists(os.path.join(s.imresdir,s.analyzer_image))) + assert(Path(s.resdir).exists()) + assert(Path(s.imresdir).exists()) + assert((Path(s.resdir) / s.infile).exists()) + assert((Path(s.resdir) / s.errfile).exists()) + assert((Path(s.resdir) / s.outfile).exists()) + assert((Path(s.imresdir) / s.sim_image).exists()) + assert((Path(s.imresdir) / s.input_image).exists()) + assert((Path(s.imresdir) / s.analyzer_image).exists()) if s.resdir!=s.locdir: - assert(not os.path.exists(os.path.join(s.imlocdir,s.analyzer_image))) + assert(not (Path(s.imlocdir) / s.analyzer_image).exists()) else: - assert(os.path.exists(os.path.join(s.imlocdir,s.analyzer_image))) + assert((Path(s.imlocdir) / s.analyzer_image).exists()) #end if # check image @@ -2351,21 +2299,18 @@ def test_progress(): assert(object_eq(s,sbef)) - - restore_nexus() - Simulation.clear_all_sims() - #end def test_progress - -def test_execute(): - import os +@isolate_nexus_core +def test_execute(tmp_path): from ..machines import job from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_execute',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] import shutil serial = shutil.which('mpirun') is None @@ -2376,33 +2321,30 @@ def test_execute(): s.create_directories() - outfile = os.path.join(s.locdir,s.outfile) - errfile = os.path.join(s.locdir,s.errfile) + outfile = Path(s.locdir) / s.outfile + errfile = Path(s.locdir) / s.errfile assert(not s.submitted) assert(not s.job.finished) assert(s.job.status==0) - assert(not os.path.exists(outfile)) - assert(not os.path.exists(errfile)) + assert(not outfile.exists()) + assert(not errfile.exists()) s.execute() assert(s.submitted) assert(s.job.finished) assert(s.job.status==4) - assert(os.path.exists(outfile)) - assert(os.path.exists(errfile)) - assert(open(outfile,'r').read().strip()=='run') - err_contents = open(errfile,'r').read().strip() + assert(outfile.exists()) + assert(errfile.exists()) + assert(outfile.read_text().strip()=='run') + err_contents = errfile.read_text().strip() # Handle spurious error message from OpenMPI # see also: https://github.com/QMCPACK/qmcpack/pull/4339#discussion_r1033813856 err_contents = err_contents.replace('Invalid MIT-MAGIC-COOKIE-1 key','').strip() assert(err_contents=='') - restore_nexus() - Simulation.clear_all_sims() - #end def test_execute @@ -2544,19 +2486,24 @@ def assert_blocked(sim): #end def test_block_dependents - -def test_reconstruct_cascade(): - import os +@isolate_nexus_core +def test_reconstruct_cascade(tmp_path): from ..simulation import Simulation - tpath = testing.setup_unit_test_output_directory('simulation','test_reconstruct_cascade',divert=True) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] sims = get_test_workflow(2) assert(len(sims)==7) + machine_in = Job.machine + Job.machine = sims.s1.job.machine + + for s in sims: - imagefile = os.path.join(s.imlocdir,s.sim_image) - assert(not os.path.exists(imagefile)) + imagefile = Path(s.imlocdir) / s.sim_image + assert(not imagefile.exists()) assert(not s.loaded) assert(not s.submitted) assert(not s.finished) @@ -2570,8 +2517,8 @@ def test_reconstruct_cascade(): #end for for s in sims: - imagefile = os.path.join(s.imlocdir,s.sim_image) - assert(os.path.exists(imagefile)) + imagefile = Path(s.imlocdir) / s.sim_image + assert(imagefile.exists()) assert(not s.loaded) assert(not s.submitted) assert(not s.finished) @@ -2582,8 +2529,8 @@ def test_reconstruct_cascade(): sims.s1.reconstruct_cascade() for s in sims: - imagefile = os.path.join(s.imlocdir,s.sim_image) - assert(os.path.exists(imagefile)) + imagefile = Path(s.imlocdir) / s.sim_image + assert(imagefile.exists()) assert(s.loaded) assert(not s.submitted) assert(not s.finished) @@ -2729,8 +2676,8 @@ def cleared(s): assert(empty(sims.s51)) assert(empty(sims.s52)) - restore_nexus() + Job.machine = machine_in Simulation.clear_all_sims() #end def test_reconstruct_cascade @@ -2794,12 +2741,10 @@ def finish(sim): #end def test_traverse_full_cascade - +@isolate_nexus_core def test_write_dependents(): from ..simulation import Simulation - divert_nexus_log() - for i in range(n_test_workflows): sims = get_test_workflow(i) for s in sims: @@ -2809,8 +2754,6 @@ def test_write_dependents(): #end for #end for - restore_nexus_log() - Simulation.clear_all_sims() #end def test_write_dependents @@ -2840,21 +2783,18 @@ def test_generate_simulation(): #end def test_generate_simulation -def test_generic_simulation(): - import os +def test_generic_simulation(tmp_path): from ..simulation import Simulation,GenericSimulation from ..simulation import generate_simulation,SimulationInputTemplate from ..machines import job - tpath = testing.setup_unit_test_output_directory('simulation','test_generic_simulation') - # Test 1: Create GenericSimulation with string input script_text = 'print("Hello from GenericSimulation")' sim1 = generate_simulation( identifier = 'test_generic_string', - path = os.path.join(tpath,'test1'), + path = str(tmp_path / 'test1'), job = job(machine='ws1', serial=True, app='python3'), - input = script_text, + input = str(script_text), outfiles = ['output.txt'], ) assert(isinstance(sim1,GenericSimulation)) @@ -2871,18 +2811,17 @@ def test_generic_simulation(): assert('python3' in sim1.app_command() or sim1.job.app_name == 'python3') - script_file = os.path.join(tpath,'test_script.py') + script_file = tmp_path / 'test_script.py' script_file_content = 'print("Hello from file")\n' - with open(script_file,'w') as f: - f.write(script_file_content) + script_file.write_text(script_file_content) #end with # Test 2: GenericSimulation with file path input sim2 = generate_simulation( identifier = 'test_generic_file', - path = os.path.join(tpath,'test2'), + path = str(tmp_path / 'test2'), job = job(machine='ws1', serial=True, app='python3'), - input = script_file, + input = str(script_file), outfiles = ['result.txt'], ) assert(isinstance(sim2,GenericSimulation)) @@ -2902,14 +2841,14 @@ def test_generic_simulation(): -if versions.matplotlib_available and versions.pydot_available: - def test_graph_sims(): - from ..simulation import Simulation,graph_sims +def test_graph_sims(): + _ = pytest.importorskip("matplotlib") + _ = pytest.importorskip("pydot") + from ..simulation import Simulation,graph_sims - sims = get_test_workflow(3) + sims = get_test_workflow(3) - graph_sims(sims.list(),display=False,exit=False) + graph_sims(sims.list(),display=False,exit=False) - Simulation.clear_all_sims() - #end def test_graph_sims -#end if + Simulation.clear_all_sims() +#end def test_graph_sims diff --git a/nexus/nexus/tests/test_structure.py b/nexus/nexus/tests/test_structure.py index 6714049119..8b1e99fc8a 100644 --- a/nexus/nexus/tests/test_structure.py +++ b/nexus/nexus/tests/test_structure.py @@ -1,19 +1,19 @@ -#!/env/bin/python - -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.STRUCTURE) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.STRUCTURE) +from ..generic import generic_settings +generic_settings.raise_error = True import numpy as np -from .. import versions +from . import TEST_DIR from .. import testing from ..testing import value_eq as value_eq_orig from ..testing import object_eq as object_eq_orig from ..testing import object_diff as object_diff_orig +from ..testing import text_eq +from .. import numpy_extensions as npe +from ..structure import generate_atom_structure, generate_dimer_structure, generate_trimer_structure struct_atol = 1e-10 @@ -40,18 +40,19 @@ def object_diff(*args,**kwargs): #end def object_diff -associated_files = dict() +TEST_FILES = { + 'La2CuO4_ICSD69312.cif': TEST_DIR / "test_structure_files/La2CuO4_ICSD69312.cif", + 'coronene.xyz': TEST_DIR / "test_structure_files/coronene.xyz", + } + +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" + reference_inputs = dict() reference_structures = dict() generated_structures = dict() crystal_structures = dict() - -def get_files(): - return testing.collect_unit_test_file_paths('structure',associated_files) -#end def get_files - - def structure_diff(s1,s2): keys = ('units','elem','pos','axes','kpoints','kweights','kaxes') o1 = s1.obj(keys) @@ -261,26 +262,6 @@ def example_structure_h4(): #end def example_structure_h4 - -def test_files(): - filenames = [ - 'La2CuO4_ICSD69312.cif', - 'coronene.xyz', - ] - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - - -def test_import(): - from ..structure import Structure,Crystal - from ..structure import generate_structure - from ..structure import read_structure -#end def test_import - - - def test_empty_init(): from ..structure import Structure from ..structure import generate_structure @@ -292,7 +273,6 @@ def test_empty_init(): def test_reference_inputs(): - from ..developer import obj ref_in = get_reference_inputs() assert(len(ref_in)>0) #end def test_reference_inputs @@ -506,7 +486,7 @@ def test_matrix_tiling(): npass = 0 for tmat in matrix_tilings: tmat = np.array(tmat,dtype=int) - tmat.shape = 3,3 + npe.reshape_inplace(tmat, (3, 3)) st = s.tile(tmat) st.check_tiling() #end for @@ -640,31 +620,200 @@ def test_gen_graphene(): #end def test_gen_graphene +def test_gen_atom(): + ref_axes = np.array([ + [4, 0, 0], + [0, 4, 0], + [0, 0, 4], + ], dtype=float) + ref_background_charge = 0 + ref_bconds = ["p", "p", "p"] + ref_center = np.array([2, 2, 2], dtype=float) + ref_dim = 3 + ref_elem = ["He"] + ref_kaxes = np.array([ + [1.57079633, 0.00000000, 0.00000000], + [0.00000000, 1.57079633, 0.00000000], + [0.00000000, 0.00000000, 1.57079633], + ], dtype=float) + ref_kpoints = np.array([ + [0.00000000, 0.00000000, 0.00000000], + [0.78539816, 0.00000000, 0.00000000], + [0.00000000, 0.78539816, 0.00000000], + [0.78539816, 0.78539816, 0.00000000], + [0.00000000, 0.00000000, 0.78539816], + [0.78539816, 0.00000000, 0.78539816], + [0.00000000, 0.78539816, 0.78539816], + [0.78539816, 0.78539816, 0.78539816], + ]) + ref_kweights = np.array([1, 1, 1, 1, 1, 1, 1, 1], dtype=float) + ref_pos = np.array([ + [2.000, 2.000, 2.000], + ], dtype=float) + ref_scale = 1.0 + ref_units = "A" + + structure = generate_atom_structure( + atom = "He", + units = "A", + Lbox = 4.0, + kgrid = [2, 2, 2], + bconds = ["p", "p", "p"], + ) + + np.testing.assert_allclose(structure.pos, ref_pos) + np.testing.assert_allclose(structure.axes, ref_axes) + np.testing.assert_allclose(structure.center, ref_center) + np.testing.assert_allclose(structure.kaxes, ref_kaxes) + np.testing.assert_allclose(structure.kpoints, ref_kpoints) + np.testing.assert_allclose(structure.kweights, ref_kweights) + assert(structure.elem.tolist() == ref_elem) + assert(structure.dim == ref_dim) + assert(structure.bconds.tolist() == ref_bconds) + assert(structure.scale == ref_scale) + assert(structure.units == ref_units) + assert(structure.background_charge == ref_background_charge) +#end def test_gen_atom + + +def test_gen_dimer(): + ref_axes = np.array([ + [4, 0, 0], + [0, 4, 0], + [0, 0, 4], + ], dtype=float) + ref_background_charge = 0 + ref_bconds = ["p", "p", "p"] + ref_center = np.array([2, 2, 2], dtype=float) + ref_dim = 3 + ref_elem = ["O", "O"] + ref_kaxes = np.array([ + [1.57079633, 0.00000000, 0.00000000], + [0.00000000, 1.57079633, 0.00000000], + [0.00000000, 0.00000000, 1.57079633], + ], dtype=float) + ref_kpoints = np.array([ + [0.00000000, 0.00000000, 0.00000000], + [0.78539816, 0.00000000, 0.00000000], + [0.00000000, 0.78539816, 0.00000000], + [0.78539816, 0.78539816, 0.00000000], + [0.00000000, 0.00000000, 0.78539816], + [0.78539816, 0.00000000, 0.78539816], + [0.00000000, 0.78539816, 0.78539816], + [0.78539816, 0.78539816, 0.78539816], + ]) + ref_kweights = np.array([1, 1, 1, 1, 1, 1, 1, 1], dtype=float) + ref_pos = np.array([ + [1.375, 2.000, 2.000], + [2.625, 2.000, 2.000], + ], dtype=float) + ref_scale = 1.0 + ref_units = "A" + + structure = generate_dimer_structure( + dimer = ["O", "O"], + units = "A", + separation = 1.25, + Lbox = 4.0, + kgrid = [2, 2, 2], + bconds = ["p", "p", "p"], + ) + + np.testing.assert_allclose(structure.pos, ref_pos) + np.testing.assert_allclose(structure.axes, ref_axes) + np.testing.assert_allclose(structure.center, ref_center) + np.testing.assert_allclose(structure.kaxes, ref_kaxes) + np.testing.assert_allclose(structure.kpoints, ref_kpoints) + np.testing.assert_allclose(structure.kweights, ref_kweights) + assert(structure.elem.tolist() == ref_elem) + assert(structure.dim == ref_dim) + assert(structure.bconds.tolist() == ref_bconds) + assert(structure.scale == ref_scale) + assert(structure.units == ref_units) + assert(structure.background_charge == ref_background_charge) +#end def test_gen_dimer + + +def test_gen_trimer(): + ref_axes = np.array([ + [4, 0, 0], + [0, 4, 0], + [0, 0, 4], + ], dtype=float) + ref_background_charge = 0 + ref_bconds = ["p", "p", "p"] + ref_center = np.array([2, 2, 2], dtype=float) + ref_dim = 3 + ref_elem = ["O", "H", "H"] + ref_kaxes = np.array([ + [1.57079633, 0.00000000, 0.00000000], + [0.00000000, 1.57079633, 0.00000000], + [0.00000000, 0.00000000, 1.57079633], + ], dtype=float) + ref_kpoints = np.array([ + [0.00000000, 0.00000000, 0.00000000], + [0.78539816, 0.00000000, 0.00000000], + [0.00000000, 0.78539816, 0.00000000], + [0.78539816, 0.78539816, 0.00000000], + [0.00000000, 0.00000000, 0.78539816], + [0.78539816, 0.00000000, 0.78539816], + [0.00000000, 0.78539816, 0.78539816], + [0.78539816, 0.78539816, 0.78539816], + ]) + ref_kweights = np.array([1, 1, 1, 1, 1, 1, 1, 1], dtype=float) + ref_pos = np.array([ + [1.62519, 1.51592618, 2.0000], + [2.62519, 1.51592618, 2.0000], + [1.37481, 2.48407382, 2.0000], + ], dtype=float) + ref_scale = 1.0 + ref_units = "A" + + structure = generate_trimer_structure( + trimer = ["O", "H", "H"], + units = "A", + separation = [1.0, 1.0], + angle = 104.5, + Lbox = 4.0, + kgrid = [2, 2, 2], + ) -def test_read_write(): + np.testing.assert_allclose(structure.pos, ref_pos) + np.testing.assert_allclose(structure.axes, ref_axes) + np.testing.assert_allclose(structure.center, ref_center) + np.testing.assert_allclose(structure.kaxes, ref_kaxes) + np.testing.assert_allclose(structure.kpoints, ref_kpoints) + np.testing.assert_allclose(structure.kweights, ref_kweights) + assert(structure.elem.tolist() == ref_elem) + assert(structure.dim == ref_dim) + assert(structure.bconds.tolist() == ref_bconds) + assert(structure.scale == ref_scale) + assert(structure.units == ref_units) + assert(structure.background_charge == ref_background_charge) +#end def test_gen_trimer + + +def test_read_write(tmp_path): """ Write/read conventional diamond cell to/from XYZ, XSF, and POSCAR formats. """ - import os from ..structure import generate_structure, read_structure - tpath = testing.setup_unit_test_output_directory('structure','test_read_write') - d8 = generate_structure( structure = 'diamond', cell = 'conv', ) # Write an XYZ file - xyz_file = os.path.join(tpath,'diamond8.xyz') + xyz_file = tmp_path / 'diamond8.xyz' d8.write(xyz_file) # Write an XSF file - xsf_file = os.path.join(tpath,'diamond8.xsf') + xsf_file = tmp_path / 'diamond8.xsf' d8.write(xsf_file) # Write a POSCAR file - poscar_file = os.path.join(tpath,'diamond8.POSCAR') + poscar_file = tmp_path / 'diamond8.POSCAR' d8.write(poscar_file) # Read an XYZ file @@ -684,44 +833,42 @@ def test_read_write(): -if versions.pycifrw_available and versions.cif2cell_available: - def test_read_cif(): - """ - Read La2CuO4 structure from a CIF file. - """ - from ..structure import read_structure,generate_structure - - files = get_files() +def test_read_cif(): + """ + Read La2CuO4 structure from a CIF file. + """ + _ = pytest.importorskip("cif2cell") + _ = pytest.importorskip("CifFile") + from ..structure import read_structure,generate_structure - # Read from CIF file - s = read_structure(files['La2CuO4_ICSD69312.cif']) + # Read from CIF file + s = read_structure(str(TEST_FILES['La2CuO4_ICSD69312.cif'])) - ref = generate_structure( - units = 'A', - axes = [[ 2.665, 0. , -6.5525], - [ 0. , 5.4126, 0. ], - [ 2.665, 0. , 6.5525]], - elem = 'La La La La Cu Cu O O O O O O O O'.split(), - pos = [[ 2.665 , 5.37038172, -1.8071795 ], - [ 2.665 , 2.74851828, 4.7453205 ], - [ 2.665 , 2.66408172, -4.7453205 ], - [ 2.665 , 0.04221828, 1.8071795 ], - [ 0. , 0. , 0. ], - [ 2.665 , 2.7063 , 0. ], - [ 1.3325, 1.35315 , -0.128429 ], - [ 3.9975, 4.05945 , 0.128429 ], - [ 3.9975, 1.35315 , -0.128429 ], - [ 1.3325, 4.05945 , 0.128429 ], - [ 2.665 , 0.23490684, -4.1398695 ], - [ 2.665 , 2.47139316, 2.4126305 ], - [ 2.665 , 2.94120684, -2.4126305 ], - [ 2.665 , 5.17769316, 4.1398695 ]], - ) + ref = generate_structure( + units = 'A', + axes = [[ 2.665, 0. , -6.5525], + [ 0. , 5.4126, 0. ], + [ 2.665, 0. , 6.5525]], + elem = 'La La La La Cu Cu O O O O O O O O'.split(), + pos = [[ 2.665 , 5.37038172, -1.8071795 ], + [ 2.665 , 2.74851828, 4.7453205 ], + [ 2.665 , 2.66408172, -4.7453205 ], + [ 2.665 , 0.04221828, 1.8071795 ], + [ 0. , 0. , 0. ], + [ 2.665 , 2.7063 , 0. ], + [ 1.3325, 1.35315 , -0.128429 ], + [ 3.9975, 4.05945 , 0.128429 ], + [ 3.9975, 1.35315 , -0.128429 ], + [ 1.3325, 4.05945 , 0.128429 ], + [ 2.665 , 0.23490684, -4.1398695 ], + [ 2.665 , 2.47139316, 2.4126305 ], + [ 2.665 , 2.94120684, -2.4126305 ], + [ 2.665 , 5.17769316, 4.1398695 ]], + ) - assert(structure_same(s,ref)) + assert(structure_same(s,ref)) - #end def test_read_cif -#end if +#end def test_read_cif @@ -729,8 +876,6 @@ def test_bounding_box(): import numpy as np from ..structure import generate_structure,read_structure - files = get_files() - h2o = generate_structure( elem = ['O','H','H'], pos = [[0.000000, 0.000000, 0.000000], @@ -751,7 +896,7 @@ def test_bounding_box(): assert(value_eq(tuple(h2o_auto.pos[-1]),(4.,4.75716,4.29313))) - s = read_structure(files['coronene.xyz']) + s = read_structure(TEST_FILES['coronene.xyz']) # make a bounding box that is at least 5 A from the nearest atom s.bounding_box(mindist=5.0) @@ -790,46 +935,45 @@ def test_opt_tiling(): -if versions.seekpath_available: - def test_primitive_search(): - """ - Find the primitive cell given a supercell. - """ - - from ..structure import generate_structure +def test_primitive_search(): + """ + Find the primitive cell given a supercell. + """ + _ = pytest.importorskip("spglib") + _ = pytest.importorskip("seekpath") + from ..structure import generate_structure - d2 = generate_structure( - structure = 'diamond', - cell = 'prim', - ) + d2 = generate_structure( + structure = 'diamond', + cell = 'prim', + ) - tmatrix = [[ 2, -2, 2], - [ 2, 2, -2], - [-2, 2, 2]] + tmatrix = [[ 2, -2, 2], + [ 2, 2, -2], + [-2, 2, 2]] - d64 = d2.tile(tmatrix) + d64 = d2.tile(tmatrix) - # Remove all traces of the 2 atom cell, supercell is all that remains - d64.remove_folded() - del d2 + # Remove all traces of the 2 atom cell, supercell is all that remains + d64.remove_folded() + del d2 - # Find the primitive cell from the supercell - dprim = d64.primitive() + # Find the primitive cell from the supercell + dprim = d64.primitive() - tmatrix = d64.tilematrix(dprim) + tmatrix = d64.tilematrix(dprim) - axes_ref = np.array([[0. , 1.785, 1.785], - [1.785, 0. , 1.785], - [1.785, 1.785, 0. ]]) - tmatrix_ref = np.array([[-2, 2, 2], - [ 2, -2, 2], - [ 2, 2, -2]]) + axes_ref = np.array([[0. , 1.785, 1.785], + [1.785, 0. , 1.785], + [1.785, 1.785, 0. ]]) + tmatrix_ref = np.array([[-2, 2, 2], + [ 2, -2, 2], + [ 2, 2, -2]]) - assert(value_eq(dprim.axes,axes_ref)) - assert(value_eq(tmatrix,tmatrix_ref)) + assert(value_eq(dprim.axes,axes_ref)) + assert(value_eq(tmatrix,tmatrix_ref)) - #end def test_primitive_search -#end if +#end def test_primitive_search @@ -1089,106 +1233,105 @@ def test_monkhorst_pack_kpoints(): -if versions.spglib_available: - def test_symm_kpoints(): - """ - Add symmetrized Monkhorst-Pack kpoints. - """ - from ..structure import generate_structure +def test_symm_kpoints(): + """ + Add symmetrized Monkhorst-Pack kpoints. + """ + _ = pytest.importorskip("spglib") + from ..structure import generate_structure + + # Note: this demo requires spglib + + g44 = generate_structure( + structure = 'graphene', + cell = 'prim', + tiling = (4,4,1), + kgrid = (4,4,1), + kshift = (0,0,0), + symm_kgrid = True, + ) - # Note: this demo requires spglib + g11 = g44.folded_structure - g44 = generate_structure( - structure = 'graphene', - cell = 'prim', - tiling = (4,4,1), - kgrid = (4,4,1), - kshift = (0,0,0), - symm_kgrid = True, - ) + g44_kw_ref = np.array([1,6,3,6],dtype=float) - g11 = g44.folded_structure - - g44_kw_ref = np.array([1,6,3,6],dtype=float) - - g44_ukp_ref = np.array([ - [ 0.00, 0.00, 0.00 ], - [ 0.25, 0.00, 0.00 ], - [ 0.50, 0.00, 0.00 ], - [ 0.25, 0.25, 0.00 ]]) - - g11_ukp_ref = np.array([ - [ 0.0000, 0.0000, 0.0000 ], - [ 0.0625, 0.0000, 0.0000 ], - [ 0.1250, 0.0000, 0.0000 ], - [ 0.0625, 0.0625, 0.0000 ], - [ 0.2500, 0.0000, 0.0000 ], - [ 0.3125, 0.0000, 0.0000 ], - [ 0.3750, 0.0000, 0.0000 ], - [ 0.3125, 0.0625, 0.0000 ], - [ 0.5000, 0.0000, 0.0000 ], - [ 0.5625, 0.0000, 0.0000 ], - [ 0.6250, 0.0000, 0.0000 ], - [ 0.5625, 0.0625, 0.0000 ], - [ 0.7500, 0.0000, 0.0000 ], - [ 0.8125, 0.0000, 0.0000 ], - [ 0.8750, 0.0000, 0.0000 ], - [ 0.8125, 0.0625, 0.0000 ], - [ 0.0000, 0.2500, 0.0000 ], - [ 0.0625, 0.2500, 0.0000 ], - [ 0.1250, 0.2500, 0.0000 ], - [ 0.0625, 0.3125, 0.0000 ], - [ 0.2500, 0.2500, 0.0000 ], - [ 0.3125, 0.2500, 0.0000 ], - [ 0.3750, 0.2500, 0.0000 ], - [ 0.3125, 0.3125, 0.0000 ], - [ 0.5000, 0.2500, 0.0000 ], - [ 0.5625, 0.2500, 0.0000 ], - [ 0.6250, 0.2500, 0.0000 ], - [ 0.5625, 0.3125, 0.0000 ], - [ 0.7500, 0.2500, 0.0000 ], - [ 0.8125, 0.2500, 0.0000 ], - [ 0.8750, 0.2500, 0.0000 ], - [ 0.8125, 0.3125, 0.0000 ], - [ 0.0000, 0.5000, 0.0000 ], - [ 0.0625, 0.5000, 0.0000 ], - [ 0.1250, 0.5000, 0.0000 ], - [ 0.0625, 0.5625, 0.0000 ], - [ 0.2500, 0.5000, 0.0000 ], - [ 0.3125, 0.5000, 0.0000 ], - [ 0.3750, 0.5000, 0.0000 ], - [ 0.3125, 0.5625, 0.0000 ], - [ 0.5000, 0.5000, 0.0000 ], - [ 0.5625, 0.5000, 0.0000 ], - [ 0.6250, 0.5000, 0.0000 ], - [ 0.5625, 0.5625, 0.0000 ], - [ 0.7500, 0.5000, 0.0000 ], - [ 0.8125, 0.5000, 0.0000 ], - [ 0.8750, 0.5000, 0.0000 ], - [ 0.8125, 0.5625, 0.0000 ], - [ 0.0000, 0.7500, 0.0000 ], - [ 0.0625, 0.7500, 0.0000 ], - [ 0.1250, 0.7500, 0.0000 ], - [ 0.0625, 0.8125, 0.0000 ], - [ 0.2500, 0.7500, 0.0000 ], - [ 0.3125, 0.7500, 0.0000 ], - [ 0.3750, 0.7500, 0.0000 ], - [ 0.3125, 0.8125, 0.0000 ], - [ 0.5000, 0.7500, 0.0000 ], - [ 0.5625, 0.7500, 0.0000 ], - [ 0.6250, 0.7500, 0.0000 ], - [ 0.5625, 0.8125, 0.0000 ], - [ 0.7500, 0.7500, 0.0000 ], - [ 0.8125, 0.7500, 0.0000 ], - [ 0.8750, 0.7500, 0.0000 ], - [ 0.8125, 0.8125, 0.0000 ]]) - - assert(value_eq(g44.kweights,g44_kw_ref)) - assert(value_eq(g44.kpoints_unit(),g44_ukp_ref)) - assert(value_eq(g11.kpoints_unit(),g11_ukp_ref)) - - #end def test_symm_kpoints -#end if + g44_ukp_ref = np.array([ + [ 0.00, 0.00, 0.00 ], + [ 0.25, 0.00, 0.00 ], + [ 0.50, 0.00, 0.00 ], + [ 0.25, 0.25, 0.00 ]]) + + g11_ukp_ref = np.array([ + [ 0.0000, 0.0000, 0.0000 ], + [ 0.0625, 0.0000, 0.0000 ], + [ 0.1250, 0.0000, 0.0000 ], + [ 0.0625, 0.0625, 0.0000 ], + [ 0.2500, 0.0000, 0.0000 ], + [ 0.3125, 0.0000, 0.0000 ], + [ 0.3750, 0.0000, 0.0000 ], + [ 0.3125, 0.0625, 0.0000 ], + [ 0.5000, 0.0000, 0.0000 ], + [ 0.5625, 0.0000, 0.0000 ], + [ 0.6250, 0.0000, 0.0000 ], + [ 0.5625, 0.0625, 0.0000 ], + [ 0.7500, 0.0000, 0.0000 ], + [ 0.8125, 0.0000, 0.0000 ], + [ 0.8750, 0.0000, 0.0000 ], + [ 0.8125, 0.0625, 0.0000 ], + [ 0.0000, 0.2500, 0.0000 ], + [ 0.0625, 0.2500, 0.0000 ], + [ 0.1250, 0.2500, 0.0000 ], + [ 0.0625, 0.3125, 0.0000 ], + [ 0.2500, 0.2500, 0.0000 ], + [ 0.3125, 0.2500, 0.0000 ], + [ 0.3750, 0.2500, 0.0000 ], + [ 0.3125, 0.3125, 0.0000 ], + [ 0.5000, 0.2500, 0.0000 ], + [ 0.5625, 0.2500, 0.0000 ], + [ 0.6250, 0.2500, 0.0000 ], + [ 0.5625, 0.3125, 0.0000 ], + [ 0.7500, 0.2500, 0.0000 ], + [ 0.8125, 0.2500, 0.0000 ], + [ 0.8750, 0.2500, 0.0000 ], + [ 0.8125, 0.3125, 0.0000 ], + [ 0.0000, 0.5000, 0.0000 ], + [ 0.0625, 0.5000, 0.0000 ], + [ 0.1250, 0.5000, 0.0000 ], + [ 0.0625, 0.5625, 0.0000 ], + [ 0.2500, 0.5000, 0.0000 ], + [ 0.3125, 0.5000, 0.0000 ], + [ 0.3750, 0.5000, 0.0000 ], + [ 0.3125, 0.5625, 0.0000 ], + [ 0.5000, 0.5000, 0.0000 ], + [ 0.5625, 0.5000, 0.0000 ], + [ 0.6250, 0.5000, 0.0000 ], + [ 0.5625, 0.5625, 0.0000 ], + [ 0.7500, 0.5000, 0.0000 ], + [ 0.8125, 0.5000, 0.0000 ], + [ 0.8750, 0.5000, 0.0000 ], + [ 0.8125, 0.5625, 0.0000 ], + [ 0.0000, 0.7500, 0.0000 ], + [ 0.0625, 0.7500, 0.0000 ], + [ 0.1250, 0.7500, 0.0000 ], + [ 0.0625, 0.8125, 0.0000 ], + [ 0.2500, 0.7500, 0.0000 ], + [ 0.3125, 0.7500, 0.0000 ], + [ 0.3750, 0.7500, 0.0000 ], + [ 0.3125, 0.8125, 0.0000 ], + [ 0.5000, 0.7500, 0.0000 ], + [ 0.5625, 0.7500, 0.0000 ], + [ 0.6250, 0.7500, 0.0000 ], + [ 0.5625, 0.8125, 0.0000 ], + [ 0.7500, 0.7500, 0.0000 ], + [ 0.8125, 0.7500, 0.0000 ], + [ 0.8750, 0.7500, 0.0000 ], + [ 0.8125, 0.8125, 0.0000 ]]) + + assert(value_eq(g44.kweights,g44_kw_ref)) + assert(value_eq(g44.kpoints_unit(),g44_ukp_ref)) + assert(value_eq(g11.kpoints_unit(),g11_ukp_ref)) + +#end def test_symm_kpoints def test_count_kshells(): @@ -1235,22 +1378,22 @@ def test_volume(): -if versions.scipy_available: - def test_madelung(): - gen = get_generated_structures() - d64 = gen.diamond_64 - assert(value_eq(d64.madelung(),-0.210284756321)) - #end def test_madelung +def test_madelung(): + _ = pytest.importorskip("scipy") + gen = get_generated_structures() + d64 = gen.diamond_64 + assert(value_eq(d64.madelung(),-0.210284756321)) +#end def test_madelung - def test_makov_payne(): - gen = get_generated_structures() - d64 = gen.diamond_64 - assert(value_eq(d64.makov_payne(q=1,eps=5.68),0.0185109820705)) - assert(value_eq(d64.makov_payne(q=2,eps=5.68),0.074043928282)) - #end def test_makov_payne -#end if +def test_makov_payne(): + _ = pytest.importorskip("scipy") + gen = get_generated_structures() + d64 = gen.diamond_64 + assert(value_eq(d64.makov_payne(q=1,eps=5.68),0.0185109820705)) + assert(value_eq(d64.makov_payne(q=2,eps=5.68),0.074043928282)) +#end def test_makov_payne @@ -1359,66 +1502,64 @@ def test_freeze(): -if versions.scipy_available: - def test_embed(): - """ - Embed a "relaxed" structure in a larger pristine cell. - """ - import numpy as np - from ..structure import generate_structure - from .. import numpy_extensions as npe - - center = (0,0,0) +def test_embed(): + """ + Embed a "relaxed" structure in a larger pristine cell. + """ + _ = pytest.importorskip("scipy") + import numpy as np + from ..structure import generate_structure + from .. import numpy_extensions as npe - g = generate_structure( - structure = 'graphene', - cell = 'prim', - tiling = (4,4,1), - ) - g.recenter(center) - - # Represent the "relaxed" cell - gr = g.copy() - npos = len(gr.pos) - dr = gr.min_image_vectors(center) - npe.reshape_inplace(dr, (npos, 3)) - r = np.linalg.norm(dr,axis=1) - dilation = 2*r*np.exp(-r) - for i in range(npos): - if r[i]>0: - gr.pos[i] += dilation[i]/r[i]*dr[i] - #end if - #end for + center = (0,0,0) - # Represent the unrelaxed large cell - gl = generate_structure( - structure = 'graphene', - cell = 'rect', - tiling = (8,4,1), - ) - gl.recenter(center) + g = generate_structure( + structure = 'graphene', + cell = 'prim', + tiling = (4,4,1), + ) + g.recenter(center) + + # Represent the "relaxed" cell + gr = g.copy() + npos = len(gr.pos) + dr = gr.min_image_vectors(center) + npe.reshape_inplace(dr, (npos, 3)) + r = np.linalg.norm(dr,axis=1) + dilation = 2*r*np.exp(-r) + for i in range(npos): + if r[i]>0: + gr.pos[i] += dilation[i]/r[i]*dr[i] + #end if + #end for - # Embed the relaxed cell in the large unrelaxed cell - ge = gl.copy() - ge.embed(gr) + # Represent the unrelaxed large cell + gl = generate_structure( + structure = 'graphene', + cell = 'rect', + tiling = (8,4,1), + ) + gl.recenter(center) - assert(len(ge.elem)==len(gl.elem)) - assert(len(ge.pos)==len(gl.pos)) + # Embed the relaxed cell in the large unrelaxed cell + ge = gl.copy() + ge.embed(gr) - # check that the large local distortion made in the small cell - # is present in the large cell after embedding - rnn_max_ref = 2.1076122431022664 - - # Check small cell distortion max distance - rnn_max = np.linalg.norm(gr.pos[0]-gr.pos[1]) - assert(value_eq(rnn_max,rnn_max_ref)) + assert(len(ge.elem)==len(gl.elem)) + assert(len(ge.pos)==len(gl.pos)) - # Check large cell distortion max distance - rnn_max = np.linalg.norm(ge.pos[0]-ge.pos[1]) - assert(value_eq(rnn_max,rnn_max_ref)) + # check that the large local distortion made in the small cell + # is present in the large cell after embedding + rnn_max_ref = 2.1076122431022664 + + # Check small cell distortion max distance + rnn_max = np.linalg.norm(gr.pos[0]-gr.pos[1]) + assert(value_eq(rnn_max,rnn_max_ref)) - #end test_embed -#end if + # Check large cell distortion max distance + rnn_max = np.linalg.norm(ge.pos[0]-ge.pos[1]) + assert(value_eq(rnn_max,rnn_max_ref)) +#end def test_embed @@ -1479,188 +1620,451 @@ def test_interpolate(): -if versions.spglib_available: - def test_point_group_operations(): - from ..structure import generate_structure,Crystal - - nrotations = dict( - Ca2CuO3 = 8, - CaO = 48, - Cl2Ca2CuO2 = 16, - CuO = 2, - CuO2_plane = 16, - La2CuO4 = 2, - NaCl = 48, - ZnO = 6, - calcium = 48, - copper = 48, - diamond = 24, - graphene = 12, - oxygen = 4, - rocksalt = 48, - wurtzite = 6, +def test_point_group_operations(): + _ = pytest.importorskip("spglib") + from ..structure import generate_structure,Crystal + + nrotations = dict( + Ca2CuO3 = 8, + CaO = 48, + Cl2Ca2CuO2 = 16, + CuO = 2, + CuO2_plane = 16, + La2CuO4 = 2, + NaCl = 48, + ZnO = 6, + calcium = 48, + copper = 48, + diamond = 24, + graphene = 12, + oxygen = 4, + rocksalt = 48, + wurtzite = 6, + ) + + for struct,cell in sorted(Crystal.known_crystals.keys()): + if cell!='prim': + continue + #end if + + s = generate_structure( + structure = struct, + cell = cell, ) + + rotations = s.point_group_operations() + assert(struct in nrotations) + assert(len(rotations)==nrotations[struct]) - for struct,cell in sorted(Crystal.known_crystals.keys()): - if cell!='prim': - continue - #end if + valid = s.check_point_group_operations(rotations,exit=False) + assert(valid) + #end for - s = generate_structure( - structure = struct, - cell = cell, - ) - - rotations = s.point_group_operations() - assert(struct in nrotations) - assert(len(rotations)==nrotations[struct]) - - valid = s.check_point_group_operations(rotations,exit=False) - assert(valid) - #end for +#end def test_point_group_operations + + + +def test_rmg_transform(): + _ = pytest.importorskip("spglib") + _ = pytest.importorskip("seekpath") + from numpy import array + from ..developer import obj + from ..structure import generate_structure - #end def test_point_group_operations -#end if - - - -if versions.spglib_available and versions.seekpath_available: - def test_rmg_transform(): - from numpy import array - from ..developer import obj - from ..structure import generate_structure - - ref = obj({ - ('Ca2CuO3', 'conv') : obj( - R = array([[ 8.62068966e-01, 0.00000000e+00, 0.00000000e+00], - [-5.27865000e-17, 1.16000000e+00, 0.00000000e+00], - [-5.27865000e-17, -7.10295144e-17, 1.00000000e+00]]), - bv = 'orthorhombic_P', - tmatrix = None, - rmg_inputs = obj( - a_length = 3.2500000000000004, - b_length = 3.7700000000000005, - bravais_lattice_type = 'Orthorhombic Primitive', - c_length = 12.23, - length_units = 'Angstrom', - ), + ref = obj({ + ('Ca2CuO3', 'conv') : obj( + R = array([[ 8.62068966e-01, 0.00000000e+00, 0.00000000e+00], + [-5.27865000e-17, 1.16000000e+00, 0.00000000e+00], + [-5.27865000e-17, -7.10295144e-17, 1.00000000e+00]]), + bv = 'orthorhombic_P', + tmatrix = None, + rmg_inputs = obj( + a_length = 3.2500000000000004, + b_length = 3.7700000000000005, + bravais_lattice_type = 'Orthorhombic Primitive', + c_length = 12.23, + length_units = 'Angstrom', ), - ('Ca2CuO3', 'prim') : obj( - R = array([[ 1.38777878e-17, 1.00000000e+00, -7.13693767e-18], - [ 2.77555756e-17, 3.61249492e-17, 3.76307692e+00], - [ 2.65739984e-01, -5.79633098e-18, -2.39520632e-17]]), - bv = 'orthorhombic_P', - tmatrix = array([[0, 1, 1], - [1, 0, 1], - [1, 1, 0]]), - rmg_inputs = obj( - a_length = 3.2500000000000004, - b_length = 3.77, - bravais_lattice_type = 'Orthorhombic Primitive', - c_length = 12.23, - length_units = 'Angstrom', - ), + ), + ('Ca2CuO3', 'prim') : obj( + R = array([[ 1.38777878e-17, 1.00000000e+00, -7.13693767e-18], + [ 2.77555756e-17, 3.61249492e-17, 3.76307692e+00], + [ 2.65739984e-01, -5.79633098e-18, -2.39520632e-17]]), + bv = 'orthorhombic_P', + tmatrix = array([[0, 1, 1], + [1, 0, 1], + [1, 1, 0]]), + rmg_inputs = obj( + a_length = 3.2500000000000004, + b_length = 3.77, + bravais_lattice_type = 'Orthorhombic Primitive', + c_length = 12.23, + length_units = 'Angstrom', ), - ('CaO', 'conv') : obj( - R = array([[ 1.000000e+00, 0.000000e+00, 0.000000e+00], - [-6.123234e-17, 1.000000e+00, 0.000000e+00], - [-6.123234e-17, -6.123234e-17, 1.000000e+00]]), - bv = 'cubic_P', - tmatrix = None, - rmg_inputs = obj( - a_length = 4.81, - b_length = 4.81, - bravais_lattice_type = 'Cubic Primitive', - c_length = 4.81, - length_units = 'Angstrom', - ), + ), + ('CaO', 'conv') : obj( + R = array([[ 1.000000e+00, 0.000000e+00, 0.000000e+00], + [-6.123234e-17, 1.000000e+00, 0.000000e+00], + [-6.123234e-17, -6.123234e-17, 1.000000e+00]]), + bv = 'cubic_P', + tmatrix = None, + rmg_inputs = obj( + a_length = 4.81, + b_length = 4.81, + bravais_lattice_type = 'Cubic Primitive', + c_length = 4.81, + length_units = 'Angstrom', ), - ('CaO', 'prim') : obj( - R = array([[-1.28679696e-17, 1.00000000e+00, 1.28679696e-17], - [ 1.28679696e-17, 1.28679696e-17, 1.00000000e+00], - [ 1.00000000e+00, -1.28679696e-17, -1.28679696e-17]]), - bv = 'cubic_F', - tmatrix = None, - rmg_inputs = obj( - a_length = 4.81, - b_length = 4.81, - bravais_lattice_type = 'Cubic Face Centered', - c_length = 4.81, - length_units = 'Angstrom', - ), + ), + ('CaO', 'prim') : obj( + R = array([[-1.28679696e-17, 1.00000000e+00, 1.28679696e-17], + [ 1.28679696e-17, 1.28679696e-17, 1.00000000e+00], + [ 1.00000000e+00, -1.28679696e-17, -1.28679696e-17]]), + bv = 'cubic_F', + tmatrix = None, + rmg_inputs = obj( + a_length = 4.81, + b_length = 4.81, + bravais_lattice_type = 'Cubic Face Centered', + c_length = 4.81, + length_units = 'Angstrom', ), - ('Cl2Ca2CuO2', 'afm') : obj( - R = array([[ 0.70710678, 0.70710678, 0. ], - [-0.70710678, 0.70710678, 0. ], - [ 0. , 0. , 1. ]]), - bv = 'tetragonal_P', - tmatrix = None, - rmg_inputs = obj( - a_length = 5.471592272821505, - b_length = 5.471592272821505, - bravais_lattice_type = 'Tetragonal Primitive', - c_length = 15.049999999999999, - length_units = 'Angstrom', - ), + ), + ('Cl2Ca2CuO2', 'afm') : obj( + R = array([[ 0.70710678, 0.70710678, 0. ], + [-0.70710678, 0.70710678, 0. ], + [ 0. , 0. , 1. ]]), + bv = 'tetragonal_P', + tmatrix = None, + rmg_inputs = obj( + a_length = 5.471592272821505, + b_length = 5.471592272821505, + bravais_lattice_type = 'Tetragonal Primitive', + c_length = 15.049999999999999, + length_units = 'Angstrom', ), - ('Cl2Ca2CuO2', 'prim') : obj( - R = array([[-1.99922127e-16, 1.00000000e+00, 1.13566145e-16], - [ 1.84864975e-17, -1.84864975e-17, 3.88989403e+00], - [ 2.57076412e-01, 1.87078112e-18, -1.25038407e-17]]), - bv = 'tetragonal_P', - tmatrix = array([[0, 1, 1], - [1, 0, 1], - [1, 1, 0]]), - rmg_inputs = obj( - a_length = 3.8689999999999998, - b_length = 3.869, - bravais_lattice_type = 'Tetragonal Primitive', - c_length = 15.05, - length_units = 'Angstrom', - ), + ), + ('Cl2Ca2CuO2', 'prim') : obj( + R = array([[-1.99922127e-16, 1.00000000e+00, 1.13566145e-16], + [ 1.84864975e-17, -1.84864975e-17, 3.88989403e+00], + [ 2.57076412e-01, 1.87078112e-18, -1.25038407e-17]]), + bv = 'tetragonal_P', + tmatrix = array([[0, 1, 1], + [1, 0, 1], + [1, 1, 0]]), + rmg_inputs = obj( + a_length = 3.8689999999999998, + b_length = 3.869, + bravais_lattice_type = 'Tetragonal Primitive', + c_length = 15.05, + length_units = 'Angstrom', ), - ('CuO', 'conv') : obj( - R = None, - bv = 'monoclinic_P', - tmatrix = None, - rmg_inputs = obj( - ), + ), + ('CuO', 'conv') : obj( + R = None, + bv = 'monoclinic_P', + tmatrix = None, + rmg_inputs = obj( ), - ('ZnO', 'conv') : obj( - R = array([[ 1.00000000e+00, 0.00000000e+00, 0.00000000e+00], - [-2.51021563e-16, 1.00000000e+00, 0.00000000e+00], - [-6.12323400e-17, -1.06057524e-16, 1.00000000e+00]]), - bv = 'hexagonal_P', - tmatrix = None, - rmg_inputs = obj( - a_length = 3.349999999999999, - b_length = 3.349999999999999, - bravais_lattice_type = 'Hexagonal Primitive', - c_length = 5.22, - length_units = 'Angstrom', - ), + ), + ('ZnO', 'conv') : obj( + R = array([[ 1.00000000e+00, 0.00000000e+00, 0.00000000e+00], + [-2.51021563e-16, 1.00000000e+00, 0.00000000e+00], + [-6.12323400e-17, -1.06057524e-16, 1.00000000e+00]]), + bv = 'hexagonal_P', + tmatrix = None, + rmg_inputs = obj( + a_length = 3.349999999999999, + b_length = 3.349999999999999, + bravais_lattice_type = 'Hexagonal Primitive', + c_length = 5.22, + length_units = 'Angstrom', ), - }) - - res = obj() - for struct,cell in ref.keys(): - s = generate_structure( - structure = struct, - cell = cell, - ) - st,rmg_inputs,R,tmatrix,bv = s.rmg_transform( - allow_tile = True, - allow_general = True, - all_results = True, - ) - res[struct,cell] = obj( - rmg_inputs = rmg_inputs, - R = R, - tmatrix = tmatrix, - bv = bv, - ) - #end for + ), + }) + + res = obj() + for struct,cell in ref.keys(): + s = generate_structure( + structure = struct, + cell = cell, + ) + st,rmg_inputs,R,tmatrix,bv = s.rmg_transform( + allow_tile = True, + allow_general = True, + all_results = True, + ) + res[struct,cell] = obj( + rmg_inputs = rmg_inputs, + R = R, + tmatrix = tmatrix, + bv = bv, + ) + #end for + + assert(testing.check_object_eq(res,ref,atol=1e-12)) +#end def test_rmg_transform + + +def test_group_atoms(): + from nexus.structure import Structure + + unordered_elem = ["H", "N", "C", "H", "C", "O", "H", "H", "O", "H"] + ordered_elem = ["C", "C", "H", "H", "H", "H", "H", "N", "O", "O"] + + structure = Structure( + axes = np.array([ + [6.00000, 0.00000, 0.00000], + [0.00000, 6.00000, 0.00000], + [0.00000, 0.00000, 6.00000], + ], dtype=np.float64), + elem = unordered_elem, + pos = np.array([ + [ 0.711045, 1.361274, 3.966292], + [ 1.848745, 2.865874, 3.041292], + [ 0.679145, 1.977474, 3.067692], + [ 1.827545, 3.514674, 3.813792], + [-0.580355, 2.805074, 3.070592], + [-0.510755, 4.011174, 3.052592], + [ 2.706445, 2.334474, 3.038892], + [ 0.690245, 1.335874, 2.186592], + [-1.779455, 2.202274, 3.093292], + [-2.558655, 2.774774, 3.094192], + ], dtype=np.float64), + units="A", + ) + + np.testing.assert_array_equal(structure.elem, unordered_elem) + + structure.group_atoms() + np.testing.assert_array_equal(structure.elem, ordered_elem) + + +def test_rename(): + from nexus.structure import Structure + + original_elem = ["N", "C", "C", "O", "O", "H", "H", "H", "H", "H"] + + structure = Structure( + axes = np.array([ + [6.00000, 0.00000, 0.00000], + [0.00000, 6.00000, 0.00000], + [0.00000, 0.00000, 6.00000], + ], dtype=np.float64), + elem = original_elem, + pos = np.array([ + [ 1.848745, 2.865874, 3.041292], + [ 0.679145, 1.977474, 3.067692], + [-0.580355, 2.805074, 3.070592], + [-0.510755, 4.011174, 3.052592], + [-1.779455, 2.202274, 3.093292], + [ 1.827545, 3.514674, 3.813792], + [ 2.706445, 2.334474, 3.038892], + [ 0.690245, 1.335874, 2.186592], + [ 0.711045, 1.361274, 3.966292], + [-2.558655, 2.774774, 3.094192], + ], dtype=np.float64), + units="A", + ) + + np.testing.assert_array_equal(structure.elem, original_elem) + + new_elem = ["La", "Np", "Np", "Te", "Te", "Ag", "Ag", "Ag", "Ag", "Ag"] + structure.rename( + folded=True, + N = "La", + C = "Np", + O = "Te", + H = "Ag", + ) + + np.testing.assert_array_equal(structure.elem, new_elem) + + +def test_reset_axes(): + from nexus.structure import Structure + + original_axes = np.array([ + [6.00000, 0.00000, 0.00000], + [0.00000, 6.00000, 0.00000], + [0.00000, 0.00000, 6.00000], + ], dtype=np.float64) + + original_kaxes = np.array([ + [1.0471975511965976, 0.0, 0.0], + [0.0, 1.0471975511965976, 0.0], + [0.0, 0.0, 1.0471975511965976], + ], dtype=np.float64) + + original_center = np.array([3.0, 3.0, 3.0], dtype=np.float64) + + structure = Structure( + axes = original_axes, + elem = ["N", "C", "C", "O", "O", "H", "H", "H", "H", "H"], + pos = np.array([ + [ 1.848745, 2.865874, 3.041292], + [ 0.679145, 1.977474, 3.067692], + [-0.580355, 2.805074, 3.070592], + [-0.510755, 4.011174, 3.052592], + [-1.779455, 2.202274, 3.093292], + [ 1.827545, 3.514674, 3.813792], + [ 2.706445, 2.334474, 3.038892], + [ 0.690245, 1.335874, 2.186592], + [ 0.711045, 1.361274, 3.966292], + [-2.558655, 2.774774, 3.094192], + ], dtype=np.float64), + units="A", + ) + + np.testing.assert_array_equal(structure.axes, original_axes) + np.testing.assert_array_equal(structure.kaxes, original_kaxes) + np.testing.assert_array_equal(structure.center, original_center) + + new_axes = np.array([ + [12.00000, 0.00000, 0.00000], + [ 0.00000, 12.00000, 0.00000], + [ 0.00000, 0.00000, 12.00000], + ], dtype=np.float64) + + new_kaxes = np.array([ + [0.5235987755982988, 0.0, 0.0], + [0.0, 0.5235987755982988, 0.0], + [0.0, 0.0, 0.5235987755982988], + ], dtype=np.float64) + + new_center = np.array([6.0, 6.0, 6.0], dtype=np.float64) + + structure.reset_axes(new_axes) + + np.testing.assert_allclose(structure.axes, new_axes) + np.testing.assert_allclose(structure.kaxes, new_kaxes) + np.testing.assert_allclose(structure.center, new_center) + + +def test_reset_axes_none(): + from nexus.structure import Structure + + original_axes = np.array([ + [6.00000, 0.00000, 0.00000], + [0.00000, 6.00000, 0.00000], + [0.00000, 0.00000, 6.00000], + ], dtype=np.float64) + + original_kaxes = np.array([ + [7.0, 0.0, 0.0], + [0.0, 7.0, 0.0], + [0.0, 0.0, 7.0], + ], dtype=np.float64) + + original_center = np.array([400.0, 400.0, 400.0], dtype=np.float64) + + structure = Structure( + axes = original_axes, + elem = ["N", "C", "C", "O", "O", "H", "H", "H", "H", "H"], + pos = np.array([ + [ 1.848745, 2.865874, 3.041292], + [ 0.679145, 1.977474, 3.067692], + [-0.580355, 2.805074, 3.070592], + [-0.510755, 4.011174, 3.052592], + [-1.779455, 2.202274, 3.093292], + [ 1.827545, 3.514674, 3.813792], + [ 2.706445, 2.334474, 3.038892], + [ 0.690245, 1.335874, 2.186592], + [ 0.711045, 1.361274, 3.966292], + [-2.558655, 2.774774, 3.094192], + ], dtype=np.float64), + units="A", + center = original_center, + ) + + structure.kaxes = original_kaxes + + np.testing.assert_array_equal(structure.axes, original_axes) + np.testing.assert_array_equal(structure.kaxes, original_kaxes) + np.testing.assert_array_equal(structure.center, original_center) + + ref_kaxes = np.array([ + [1.0471975511965976, 0.0, 0.0], + [0.0, 1.0471975511965976, 0.0], + [0.0, 0.0, 1.0471975511965976], + ], dtype=np.float64) + + ref_center = np.array([3.0, 3.0, 3.0], dtype=np.float64) + + structure.reset_axes(axes = None) + + np.testing.assert_allclose(structure.axes, original_axes) + np.testing.assert_allclose(structure.kaxes, ref_kaxes) + np.testing.assert_allclose(structure.center, ref_center) + +def test_write_axes(): + from nexus.structure import Structure + + structure = Structure( + axes = np.array([ + [6.00000, 0.00000, 0.00000], + [0.00000, 12.00000, 0.00000], + [0.00000, 0.00000, 300.00000], + ], dtype=np.float64), + elem = ["N", "C", "C", "O", "O", "H", "H", "H", "H", "H"], + pos = np.array([ + [ 1.848745, 2.865874, 3.041292], + [ 0.679145, 1.977474, 3.067692], + [-0.580355, 2.805074, 3.070592], + [-0.510755, 4.011174, 3.052592], + [-1.779455, 2.202274, 3.093292], + [ 1.827545, 3.514674, 3.813792], + [ 2.706445, 2.334474, 3.038892], + [ 0.690245, 1.335874, 2.186592], + [ 0.711045, 1.361274, 3.966292], + [-2.558655, 2.774774, 3.094192], + ], dtype=np.float64), + units="A", + ) + + ref_write_axes = ( + " 6.00000000 0.00000000 0.00000000\n" + " 0.00000000 12.00000000 0.00000000\n" + " 0.00000000 0.00000000 300.00000000\n" + ) + calc_write_axes = structure.write_axes() + assert(text_eq(calc_write_axes, ref_write_axes)) + + +def test_corners(): + from nexus.structure import Structure + + structure = Structure( + axes = np.array([ + [7.00000, 0.00000, 0.00000], + [0.00000, 14.00000, 0.00000], + [0.00000, 0.00000, 35.00000], + ], dtype=np.float64), + elem = ["N", "C", "C", "O", "O", "H", "H", "H", "H", "H"], + pos = np.array([ + [ 1.848745, 2.865874, 3.041292], + [ 0.679145, 1.977474, 3.067692], + [-0.580355, 2.805074, 3.070592], + [-0.510755, 4.011174, 3.052592], + [-1.779455, 2.202274, 3.093292], + [ 1.827545, 3.514674, 3.813792], + [ 2.706445, 2.334474, 3.038892], + [ 0.690245, 1.335874, 2.186592], + [ 0.711045, 1.361274, 3.966292], + [-2.558655, 2.774774, 3.094192], + ], dtype=np.float64), + units="A", + ) - assert(testing.check_object_eq(res,ref,atol=1e-12)) - #end def test_rmg_transform -#end if + ref_corners = [ + [0.0, 0.0, 0.0], + [7.0, 0.0, 0.0], + [0.0, 14.0, 0.0], + [0.0, 0.0, 35.0], + [7.0, 14.0, 0.0], + [0.0, 14.0, 35.0], + [7.0, 0.0, 35.0], + [7.0, 14.0, 35.0], + ] + + np.testing.assert_allclose(structure.corners(), ref_corners) diff --git a/nexus/nexus/tests/test_testing.py b/nexus/nexus/tests/test_testing.py index 8446e842e4..2af1cd3c60 100644 --- a/nexus/nexus/tests/test_testing.py +++ b/nexus/nexus/tests/test_testing.py @@ -1,16 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.TESTING) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.TESTING) - -def test_import(): - from ..testing import value_diff,object_diff - from ..testing import value_eq,object_eq - from ..testing import value_neq,object_neq -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True @@ -242,7 +235,6 @@ def deep_list(*args,**kwargs): def test_object_checks(): - import numpy as np from ..testing import object_diff,object_eq,object_neq assert(id(object_diff)==id(object_neq)) diff --git a/nexus/nexus/tests/test_unit_converter.py b/nexus/nexus/tests/test_unit_converter.py index c9ae92c6e8..e6a7c3470c 100644 --- a/nexus/nexus/tests/test_unit_converter.py +++ b/nexus/nexus/tests/test_unit_converter.py @@ -1,14 +1,9 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.UNIT_CONVERTER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.UNIT_CONVERTER) - -def test_import(): - from ..unit_converter import convert -#end def test_import +from ..generic import generic_settings +generic_settings.raise_error = True diff --git a/nexus/nexus/tests/test_user_examples_alt.py b/nexus/nexus/tests/test_user_examples.py similarity index 72% rename from nexus/nexus/tests/test_user_examples_alt.py rename to nexus/nexus/tests/test_user_examples.py index 3350d0feb0..5df5743f07 100644 --- a/nexus/nexus/tests/test_user_examples_alt.py +++ b/nexus/nexus/tests/test_user_examples.py @@ -1,54 +1,60 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.USER_EXAMPLES) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.USER_EXAMPLES) + +from ..generic import generic_settings +generic_settings.raise_error = True from pathlib import Path import os import sys import shutil +from shutil import ignore_patterns from subprocess import Popen, PIPE +from . import TEST_DIR - -nexus_root = Path(__file__).resolve().parent.parent.parent # qmcpack/nexus +nexus_root = TEST_DIR.parent.parent # qmcpack/nexus example_root = nexus_root / "nexus/examples" test_root = nexus_root / "nexus/tests" reference_dir = test_root / "reference/user_examples" -output_root = test_root / "test_user_examples_output" qmcpack_pseudos = example_root / "qmcpack/pseudopotentials" espresso_pseudos = example_root / "quantum_espresso/pseudopotentials" -def copy_pseudos(code: str): +def copy_pseudos(code: str, tmp_dir: Path): if code == "qmcpack": - output_path = output_root / "qmcpack/pseudopotentials" + output_path = tmp_dir / "qmcpack/pseudopotentials" shutil.copytree(qmcpack_pseudos, output_path, dirs_exist_ok=True) elif code == "quantum_espresso": - output_path = output_root / "quantum_espresso/pseudopotentials" + output_path = tmp_dir / "quantum_espresso/pseudopotentials" shutil.copytree(espresso_pseudos, output_path, dirs_exist_ok=True) else: raise ValueError(f"Invalid code for pseudopotential identification: {code}") -def copy_example_files(example_dir: str): +def copy_example_files(example_dir: str, tmp_dir: Path): example_path = example_root / example_dir - output_path = output_root / example_dir - test_path = shutil.copytree(example_path, output_path, dirs_exist_ok=True) + output_path = tmp_dir / example_dir + test_path = shutil.copytree( + src = example_path, + dst = output_path, + dirs_exist_ok = True, + ignore = ignore_patterns("*.py"), + ) return test_path -def run_example_script(script: str, test_path: Path): +def run_example_script(script: Path, test_path: Path): + script = script.resolve() # Absolute path helps in debugging old_cwd = Path.cwd() os.chdir(test_path) - script_command = f"PYTHONPATH={nexus_root} {sys.executable} ./{script} --generate_only --sleep=0.01" + script_command = f"PYTHONPATH={nexus_root} {sys.executable} {script} --generate_only --sleep=0.01" process = Popen(script_command, shell=True, stdout=PIPE, stderr=PIPE, close_fds=True) out, err = process.communicate() returncode = process.returncode @@ -72,7 +78,7 @@ def run_example_script(script: str, test_path: Path): "Return code:\n" "============\n" f"{returncode}\n" - ) + ) # Return test failure so it can be dealt with in the respective test. return False, msg else: @@ -81,9 +87,10 @@ def run_example_script(script: str, test_path: Path): def check_generated_files( code: str, + tmp_dir: Path, example_path: str, filepath: str, -): + ): from ..testing import object_diff from nexus.pwscf_input import PwscfInput @@ -99,7 +106,7 @@ def check_generated_files( ) ref_filepath = reference_dir / example_path / filepath - gen_filepath = output_root / example_path / filepath + gen_filepath = tmp_dir / example_path / filepath if not ref_filepath.exists(): raise FileNotFoundError( @@ -161,42 +168,40 @@ def check_generated_files( return True, "Success!" -# Move pseudos -copy_pseudos("qmcpack") -copy_pseudos("quantum_espresso") - - -def test_pwscf_relax_Ge_T(): +def test_pwscf_relax_Ge_T(tmp_path): test_data = dict( path = 'quantum_espresso/relax_Ge_T_vs_kpoints', scripts = [ 'relax_vs_kpoints_example.py', - ], + ], files = [ ('pwscf', 'input', 'runs/relax/kgrid_111/relax.in'), ('pwscf', 'input', 'runs/relax/kgrid_222/relax.in'), ('pwscf', 'input', 'runs/relax/kgrid_444/relax.in'), ('pwscf', 'input', 'runs/relax/kgrid_666/relax.in'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, ) assert(success), message -def test_gamess_H2O(): +def test_gamess_H2O(tmp_path): test_data = dict( path = 'gamess/H2O', @@ -204,161 +209,180 @@ def test_gamess_H2O(): 'h2o_pp_hf.py', 'h2o_pp_cisd.py', 'h2o_pp_casscf.py', - ], + ], files = [ ('gamess', 'input', 'runs/pp_hf/rhf.inp'), ('gamess', 'input', 'runs/pp_cisd/rhf.inp'), ('gamess', 'input', 'runs/pp_cisd/cisd.inp'), ('gamess', 'input', 'runs/pp_casscf/rhf.inp'), ('gamess', 'input', 'runs/pp_casscf/cas.inp'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message -def test_qmcpack_H2O(): +def test_qmcpack_H2O(tmp_path): test_data = dict( path = 'qmcpack/rsqmc_misc/H2O', scripts = [ 'H2O.py', - ], + ], files = [ ('pwscf', 'input', 'runs/scf.in'), ('pw2qmcpack', 'input', 'runs/p2q.in'), ('qmcpack', 'input', 'runs/opt.in.xml'), ('qmcpack', 'input', 'runs/dmc.in.xml'), - ], - ) + ], + ) + + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) + copy_pseudos("qmcpack", tmp_path) - test_path = copy_example_files(test_data["path"]) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message -def test_qmcpack_LiH(): +def test_qmcpack_LiH(tmp_path): test_data = dict( path = 'qmcpack/rsqmc_misc/LiH', scripts = [ 'LiH.py', - ], + ], files = [ ('pwscf', 'input', 'runs/scf.in'), ('pwscf', 'input', 'runs/nscf.in'), ('pw2qmcpack', 'input', 'runs/p2q.in'), ('qmcpack', 'input', 'runs/opt.in.xml'), ('qmcpack', 'input', 'runs/dmc.in.xml'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) + copy_pseudos("qmcpack", tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message -def test_qmcpack_c20(): +def test_qmcpack_c20(tmp_path): test_data = dict( path = 'qmcpack/rsqmc_misc/c20', scripts = [ 'c20.py', - ], + ], files = [ ('pwscf', 'input', 'runs/c20/scf/scf.in'), ('pw2qmcpack', 'input', 'runs/c20/nscf/p2q.in'), ('qmcpack', 'input', 'runs/c20/opt/opt.in.xml'), ('qmcpack', 'input', 'runs/c20/qmc/qmc.in.xml'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) + copy_pseudos("qmcpack", tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message -def test_qmcpack_diamond(): +def test_qmcpack_diamond(tmp_path): test_data = dict( path = 'qmcpack/rsqmc_misc/diamond', scripts = [ 'diamond.py', 'diamond_vacancy.py', - ], + ], files = [ ('pwscf', 'input', 'runs/diamond/scf/scf.in'), ('pw2qmcpack', 'input', 'runs/diamond/scf/conv.in'), ('qmcpack', 'input', 'runs/diamond/vmc/vmc.in.xml'), ('pwscf', 'input', 'runs/diamond_vacancy/relax/relax.in'), ('pwscf', 'input', 'runs/diamond_vacancy/scf/scf.in'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) + copy_pseudos("qmcpack", tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message -def test_qmcpack_graphene(): +def test_qmcpack_graphene(tmp_path): test_data = dict( path = 'qmcpack/rsqmc_misc/graphene', scripts = [ 'graphene.py', - ], + ], files = [ ('pwscf', 'input', 'runs/graphene/scf/scf.in'), ('pwscf', 'input', 'runs/graphene/nscf/nscf.in'), @@ -367,49 +391,57 @@ def test_qmcpack_graphene(): ('pw2qmcpack', 'input', 'runs/graphene/nscf_opt/p2q.in'), ('qmcpack', 'input', 'runs/graphene/opt/opt.in.xml'), ('qmcpack', 'input', 'runs/graphene/qmc/qmc.in.xml'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) + copy_pseudos("qmcpack", tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message -def test_qmcpack_oxygen_dimer(): +def test_qmcpack_oxygen_dimer(tmp_path): test_data = dict( path = 'qmcpack/rsqmc_misc/oxygen_dimer', scripts = [ 'oxygen_dimer.py', - ], + ], files = [ ('pwscf', 'input', 'scale_1.0/scf.in'), ('pw2qmcpack', 'input', 'scale_1.0/p2q.in'), ('qmcpack', 'input', 'scale_1.0/opt.in.xml'), ('qmcpack', 'input', 'scale_1.0/qmc.in.xml'), - ], - ) + ], + ) - test_path = copy_example_files(test_data["path"]) + test_path = copy_example_files(test_data["path"], tmp_path) + copy_pseudos("quantum_espresso", tmp_path) + copy_pseudos("qmcpack", tmp_path) for script in test_data["scripts"]: - success, message = run_example_script(script, test_path) + script_path = example_root / test_data["path"] / script + success, message = run_example_script(script_path, test_path) assert(success), message for code, filetype, filepath in test_data["files"]: success, message = check_generated_files( code, + tmp_path, test_data["path"], filepath, - ) + ) assert(success), message diff --git a/nexus/nexus/tests/test_utilities.py b/nexus/nexus/tests/test_utilities.py new file mode 100644 index 0000000000..58e039ce11 --- /dev/null +++ b/nexus/nexus/tests/test_utilities.py @@ -0,0 +1,298 @@ +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.UTILITIES) + +import os +from pathlib import Path + + + +def test_is_valid_path(): + from nexus.utilities import is_valid_path,is_valid_filename + + valid_paths = [ + '', + '.', + '..', + '/', + '//', + '/home/me/file.txt', + 'back/../and/../forth/', + '/tmp/session_data', + './runs/qmc/vmc.s000.scalar.dat', + 'hyphens-are-healthy', + 'periods.produce.paradise', + 'underscores_unlock_understanding', + 'pi_is_about_3.14159265358979323846264338327950' + # Unsettling that prose can be paths, + # but ' ' must be accomodated + 'spaces are sinister', + ] + + invalid_paths = [ + 'yes!', + '@somewhere.com', + '#comment', + '$100', + '20%', + '2^3', + 'here&there', + 'height*width', + 'definitely;maybe', + 'this|that', + 'why?', + 's\ash', + '`command`', + "ain't", + '"special"', + 'x,y', + '(pa', + 'ren)', + '[brac', + 'ket]', + 'lt<', + 'gt>', + 'pull\tab', + '\newline', + 'ca\r\riage', + 'Do not go where the path may lead,' # comma + ' go instead where there is no path' + ' and leave a trail.', + ] + + for path in valid_paths: + assert is_valid_path(path) + + for path in invalid_paths: + assert not is_valid_path(path) + + + valid_filenames = [ + 'file.txt', + 'session_data', + 'vmc.s000.scalar.dat', + 'hyphens-are-healthy', + 'periods.produce.paradise', + 'underscores_unlock_understanding', + 'pi_is_about_3.14159265358979323846264338327950' + ] + + invalid_filenames = [ + '', + '.', + '..', + '/', + '//', + '/home/me/file.txt', + 'back/../and/../forth/', + '/tmp/session_data', + './runs/qmc/vmc.s000.scalar.dat', + ]+invalid_paths + + for filename in valid_filenames: + assert is_valid_filename(filename) + + for filename in invalid_filenames: + print([filename]) + assert not is_valid_filename(filename) + +#end def test_is_valid_path + + + +def test_path_string(): + from nexus.utilities import path_string + + # path_string for str paths + in_out_paths = [ + # in out ps(str) out ps(Path) + ( '' , '' , '.' ), + ( '.' , '.' , '.' ), + ( './' , './' , '.' ), + ( './..' , './..' , '..' ), + ( 'a/b' , 'a/b' , 'a/b' ), + ( 'a/b/' , 'a/b/' , 'a/b' ), + ( './a/b' , './a/b' , 'a/b' ), + ( './a/b/' , './a/b/' , 'a/b' ), + ( './a/./b' , './a/./b' , 'a/b' ), + ( '../a/..' , '../a/..' , '../a/..' ), + ( 'a/../b' , 'a/../b' , 'a/../b' ), + ( '/' , '/' , '/' ), + ( '//' , '//' , '//' ), + ( '///' , '///' , '/' ), + ( '/a/' , '/a/' , '/a' ), + ( '/a/b/' , '/a/b/' , '/a/b' ), + ] + + for p_in, p_str_out, p_Path_out in in_out_paths: + p1 = path_string(p_in,strict=True,check=True) + p2 = path_string(Path(p_in)) + p3 = str(Path(p_in)) + assert p1==p_in + assert p1==p_str_out + assert p2==p_Path_out + assert p3==p_Path_out + assert os.path.realpath(p1)==os.path.realpath(p2) + + + # test bytes + in_out_paths = [ + # in out ps(str)) + ( b'' , '' ), + ( b'.' , '.' ), + ( b'./' , './' ), + ( b'./..' , './..' ), + ( b'a/b' , 'a/b' ), + ( b'a/b/' , 'a/b/' ), + ( b'./a/b' , './a/b' ), + ( b'./a/b/' , './a/b/' ), + ( b'./a/./b' , './a/./b' ), + ( b'../a/..' , '../a/..' ), + ( b'a/../b' , 'a/../b' ), + ( b'/' , '/' ), + ( b'//' , '//' ), + ( b'///' , '///' ), + ( b'/a/' , '/a/' ), + ( b'/a/b/' , '/a/b/' ), + ] + + for p_in, p_str_out in in_out_paths: + assert path_string(p_in,check=True)==p_str_out + + + # test strict guard + p = 'str_path' + p = path_string(p,strict=True) # raises no error + p = b'bytes_path' + try: + p = path_string(p,strict=True) + expected = False + except ValueError: + expected = True + assert expected + + # test relative guard + p = 'a/relative/path' + p = path_string(p,relative=True) # raises no error + p = '/an/absolute/path' + try: + p = path_string(p,relative=True) + expected = False + except ValueError: + expected = True + assert expected + + # test validity check guard + p = 'a/b' + p = path_string(p,check=True) # raises no error + p = 'a*b' + try: + p = path_string(p,check=True) + expected = False + except ValueError: + expected = True + assert expected + +#end def test_path_string + + + +def test_is_relative_path(): + from nexus.utilities import is_relative_path + + relative_paths = [ + '', + '.', + './', + '..', + '../', + '../somewhere/..', + './somewhere/above/', + '../somewhere/below', + 'a/bald/or/bare/path', + ] + + non_relative_paths = [ + '/', + '/home', + '/home/me', + '/usr/bin/', + '/lustre/proj/scratch', + ] + [os.path.realpath(p) for p in relative_paths] + + for path_type in (str,Path): + for p in relative_paths: + p = path_type(p) + print([p,str(p)]) + assert is_relative_path(p) + + for p in non_relative_paths: + p = path_type(p) + assert not is_relative_path(p) + +#end def test_is_relative_path + + + +def test_path_dual_typing(): + '''Illustrate issues w/ mixing pathlib.Path with os.path''' + + # joining paths + # os.system('ls') and os.system('./ls') are very different! + assert os.path.join('','ls') == 'ls' # right + assert str(Path('')/Path('ls')) == 'ls' # right + assert os.path.join(Path(''),Path('ls')) == './ls' # wrong!! + assert os.path.join(str(Path('')),str(Path('ls'))) == './ls' # wrong!! + + + # splitting paths + assert os.path.split('dir/name') == ('dir','name') # right + assert os.path.split(Path('dir/name')) == ('dir','name') # right + assert str(Path('dir/name').parent) == 'dir' # right + assert Path('dir/name').name == 'name' # right + + assert os.path.split('name') == ('','name') # right + assert os.path.split(Path('name')) == ('','name') # right + assert str(Path('name').parent) == '.' # wrong!! + assert Path('name').name == 'name' # right + + assert os.path.split('dir/') == ('dir','' ) # right + assert os.path.split(Path('dir/')) == ('' ,'dir') # wrong!! + assert str(Path('dir/').parent) == '.' # wrong!! + assert Path('dir/').name == 'dir' # wrong!! + + # or in short + assert os.path.dirname( 'dir/name') == str(Path('dir/name').parent) + assert os.path.basename('dir/name') == Path('dir/name').name + + assert os.path.dirname( 'name' ) != str(Path('name').parent) + assert os.path.basename('name' ) == Path('name').name + + assert os.path.dirname( 'dir/' ) != str(Path('dir/').parent) + assert os.path.basename('dir/' ) != Path('dir/').name + + + # relative paths + assert os.path.relpath('/home/me/dir','/home/me') == 'dir' + assert str(Path('/home/me/dir').relative_to('/home/me')) == 'dir' + + assert os.path.relpath('/home/me','/home/me/dir') == '..' + try: + Path('/home/me').relative_to('/home/me/dir') + works = True + except ValueError: + works = False + assert not works + + assert os.path.relpath('./up/..', '.' ) == '.' + assert os.path.relpath('.' , './up/..') == '.' + + assert str(Path('./up/..').relative_to('.')) == 'up/..' + try: + Path('.').relative_to('./up/..') + works = True + except ValueError: + works = False + assert not works + +#end def test_path_dual_typing diff --git a/nexus/nexus/tests/test_vasp_analyzer.py b/nexus/nexus/tests/test_vasp_analyzer.py index 718be404a7..d6b2681c40 100644 --- a/nexus/nexus/tests/test_vasp_analyzer.py +++ b/nexus/nexus/tests/test_vasp_analyzer.py @@ -1,52 +1,34 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.VASP_ANALYZER) -except ImportError: - pass - -from .. import testing -from ..testing import value_eq,object_eq - - -associated_files = dict() - -def get_files(): - return testing.collect_unit_test_file_paths('vasp_analyzer',associated_files) -#end def get_files - - -relax_files = [ - 'relax.CONTCAR', - 'relax.DOSCAR', - 'relax.EIGENVAL', - 'relax.err', - 'relax.IBZKPT', - 'relax.INCAR', - 'relax.KPOINTS', - 'relax.OSZICAR', - 'relax.out', - 'relax.OUTCAR', - 'relax.PCDAT', - 'relax.POSCAR', - 'relax.qsub.in', - 'relax.vasprun.xml', - 'relax.XDATCAR', - ] - - -def test_files(): - filenames = relax_files - files = get_files() - assert(set(filenames)==set(files.keys())) -#end def test_files +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.VASP_ANALYZER) +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import value_eq,object_eq -def test_import(): - from ..vasp_analyzer import VaspAnalyzer,VXML,OutcarData -#end def test_import +TEST_FILES = { + "relax.CONTCAR": TEST_DIR / "test_vasp_analyzer_files/relax.CONTCAR", + "relax.DOSCAR": TEST_DIR / "test_vasp_analyzer_files/relax.DOSCAR", + "relax.EIGENVAL": TEST_DIR / "test_vasp_analyzer_files/relax.EIGENVAL", + "relax.err": TEST_DIR / "test_vasp_analyzer_files/relax.err", + "relax.IBZKPT": TEST_DIR / "test_vasp_analyzer_files/relax.IBZKPT", + "relax.INCAR": TEST_DIR / "test_vasp_analyzer_files/relax.INCAR", + "relax.KPOINTS": TEST_DIR / "test_vasp_analyzer_files/relax.KPOINTS", + "relax.OSZICAR": TEST_DIR / "test_vasp_analyzer_files/relax.OSZICAR", + "relax.out": TEST_DIR / "test_vasp_analyzer_files/relax.out", + "relax.OUTCAR": TEST_DIR / "test_vasp_analyzer_files/relax.OUTCAR", + "relax.PCDAT": TEST_DIR / "test_vasp_analyzer_files/relax.PCDAT", + "relax.POSCAR": TEST_DIR / "test_vasp_analyzer_files/relax.POSCAR", + "relax.qsub.in": TEST_DIR / "test_vasp_analyzer_files/relax.qsub.in", + "relax.vasprun.xml": TEST_DIR / "test_vasp_analyzer_files/relax.vasprun.xml", + "relax.XDATCAR": TEST_DIR / "test_vasp_analyzer_files/relax.XDATCAR", + } + +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_empty_init(): @@ -58,18 +40,11 @@ def test_empty_init(): def test_analyze(): - import os from numpy import array,ndarray from ..developer import obj - from ..vasp_analyzer import VaspAnalyzer,VXML,VXMLcoll,OutcarData - - tpath = testing.setup_unit_test_output_directory( - test = 'vasp_analyzer', - subtest = 'test_analyze', - file_sets = relax_files, - ) + from ..vasp_analyzer import VaspAnalyzer,VXML,OutcarData - incar_path = os.path.join(tpath,'relax.INCAR') + incar_path = TEST_FILES['relax.INCAR'] # empty init diff --git a/nexus/nexus/tests/test_vasp_input.py b/nexus/nexus/tests/test_vasp_input.py index b062973501..83bbba9d0f 100644 --- a/nexus/nexus/tests/test_vasp_input.py +++ b/nexus/nexus/tests/test_vasp_input.py @@ -1,21 +1,14 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.VASP_ANALYZER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.VASP_ANALYZER) -from .. import testing -from ..testing import divert_nexus,restore_nexus -from ..testing import divert_nexus_log,restore_nexus_log -from ..testing import value_eq,object_eq - - -associated_files = dict() +from ..generic import generic_settings +generic_settings.raise_error = True -def get_files(): - return testing.collect_unit_test_file_paths('vasp_input',associated_files) -#end def get_files +from nexus.nexus_base import nexus_core +from . import isolate_nexus_core, TEST_DIR +from .. import testing +from ..testing import object_eq def format_value(v): @@ -158,25 +151,16 @@ def check_vs_serial_reference(gi,name): #end def check_vs_serial_reference +TEST_FILES = { + "d16bulk.POSCAR": TEST_DIR / "test_vasp_input_files/d16bulk.POSCAR", + "diamond_INCAR": TEST_DIR / "test_vasp_input_files/diamond_INCAR", + "diamond_KPOINTS": TEST_DIR / "test_vasp_input_files/diamond_KPOINTS", + "diamond_POSCAR": TEST_DIR / "test_vasp_input_files/diamond_POSCAR", + "diamond_POTCAR": TEST_DIR / "test_vasp_input_files/diamond_POTCAR", + } -def test_files(): - filenames = [ - 'd16bulk.POSCAR', - 'diamond_INCAR', - 'diamond_KPOINTS', - 'diamond_POSCAR', - 'diamond_POTCAR', - ] - files = get_files() - assert(set(filenames)==set(files.keys())) -#end def test_files - - - -def test_import(): - from ..vasp_input import VaspInput,generate_vasp_input -#end def test_import - +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_keyword_consistency(): @@ -199,20 +183,8 @@ def test_empty_init(): def test_read(): from ..vasp_input import VaspInput - vfiles = [ - 'diamond_INCAR', - 'diamond_KPOINTS', - 'diamond_POSCAR', - 'diamond_POTCAR', - ] - - tpath = testing.setup_unit_test_output_directory( - test = 'vasp_input', - subtest = 'test_read', - file_sets = {'':vfiles} - ) - - vi = VaspInput(tpath,prefix='diamond_') + test_files_dir = TEST_FILES['diamond_INCAR'].parent + vi = VaspInput(test_files_dir, prefix='diamond_') del vi.potcar.filepath @@ -221,27 +193,16 @@ def test_read(): -def test_write(): +def test_write(tmp_path): from ..vasp_input import VaspInput - vfiles = [ - 'diamond_INCAR', - 'diamond_KPOINTS', - 'diamond_POSCAR', - 'diamond_POTCAR', - ] - - tpath = testing.setup_unit_test_output_directory( - test = 'vasp_input', - subtest = 'test_write', - file_sets = {'':vfiles} - ) + test_files_dir = TEST_FILES['diamond_INCAR'].parent - vi_read = VaspInput(tpath,prefix='diamond_') + vi_read = VaspInput(test_files_dir, prefix='diamond_') - vi_read.write(tpath,prefix='write_diamond_') + vi_read.write(tmp_path, prefix='write_diamond_') - vi_write = VaspInput(tpath,prefix='write_diamond_') + vi_write = VaspInput(tmp_path, prefix='write_diamond_') del vi_write.potcar.filepath @@ -249,30 +210,25 @@ def test_write(): #end test_write - -def test_generate(): - import os +@isolate_nexus_core +def test_generate(tmp_path): from ..nexus_base import nexus_noncore from ..physical_system import generate_physical_system from ..vasp_input import generate_vasp_input,VaspInput - tpath = testing.setup_unit_test_output_directory('vasp_input','test_generate',divert=True) - - pseudo_dir = os.path.join(tpath,'pseudopotentials') + pseudo_dir = tmp_path / 'pseudopotentials' + pseudo_dir.mkdir() + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] nexus_noncore.pseudo_dir = pseudo_dir - if not os.path.exists(pseudo_dir): - os.makedirs(pseudo_dir) - #end if - - open(os.path.join(pseudo_dir,'C.POTCAR'),'w').write(c_potcar_text) + (pseudo_dir / 'C.POTCAR').write_text(c_potcar_text) - files = get_files() - dia16 = generate_physical_system( - structure = files['d16bulk.POSCAR'], + structure = TEST_FILES['d16bulk.POSCAR'], C = 4 ) @@ -296,6 +252,4 @@ def test_generate(): del vi.potcar.filepath check_vs_serial_reference(vi,'generate') - - restore_nexus() #end def test_generate diff --git a/nexus/nexus/tests/test_vasp_simulation.py b/nexus/nexus/tests/test_vasp_simulation.py index 827329e730..5c12565342 100644 --- a/nexus/nexus/tests/test_vasp_simulation.py +++ b/nexus/nexus/tests/test_vasp_simulation.py @@ -1,39 +1,31 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.VASP_SIMULATION) -except ImportError: - pass - -from .. import testing -from ..testing import divert_nexus,restore_nexus,clear_all_sims -from ..testing import failed,FailedTest -from ..testing import value_eq,object_eq,text_eq,check_object_eq +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.VASP_SIMULATION) -from .test_vasp_input import c_potcar_text,get_files +from ..generic import generic_settings +generic_settings.raise_error = True +from pathlib import Path +from . import isolate_nexus_core, create_pseudo_files +from nexus.nexus_base import nexus_core +from ..testing import clear_all_sims +from ..testing import failed,FailedTest +from ..testing import value_eq,object_eq,check_object_eq -pseudo_inputs = dict( - pseudo_dir = 'pseudopotentials', - pseudo_files_create = [('C.POTCAR',c_potcar_text)], - ) +from .test_vasp_input import c_potcar_text, TEST_FILES -def setup_vasp_sim(path,identifier='vasp',files=False): + +def setup_vasp_sim(path,identifier='vasp',copy_files=False): import shutil from ..nexus_base import nexus_core from ..machines import job from ..physical_system import generate_physical_system from ..vasp import generate_vasp,Vasp - - copy_files = files - del files nexus_core.runs = '' - files = get_files() - dia16 = generate_physical_system( - structure = files['d16bulk.POSCAR'], + structure = TEST_FILES['d16bulk.POSCAR'], C = 4 ) @@ -65,7 +57,7 @@ def setup_vasp_sim(path,identifier='vasp',files=False): 'diamond_POTCAR', ] for vfile in vfiles: - shutil.copy2(files[vfile],path) + shutil.copy2(TEST_FILES[vfile],path) #end for #end if @@ -74,12 +66,6 @@ def setup_vasp_sim(path,identifier='vasp',files=False): -def test_import(): - from ..vasp import Vasp,generate_vasp -#end def test_import - - - def test_minimal_init(): from ..machines import job from ..vasp import Vasp,generate_vasp @@ -94,31 +80,41 @@ def test_minimal_init(): #end def test_minimal_init +@isolate_nexus_core +def test_check_result(tmp_path): -def test_check_result(): - tpath = testing.setup_unit_test_output_directory('vasp_simulation','test_check_result',**pseudo_inputs) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + create_pseudo_files( + tmp_dir=tmp_path, + pseudos=["C.POTCAR"], + pseudo_strs=[c_potcar_text], + ) - sim = setup_vasp_sim(tpath) + sim = setup_vasp_sim(tmp_path) assert(not sim.check_result('unknown',None)) assert(sim.check_result('structure',None)) clear_all_sims() - restore_nexus() #end def test_check_result - -def test_get_result(): - import os +@isolate_nexus_core +def test_get_result(tmp_path): import shutil from numpy import array from ..developer import obj, NexusError - tpath = testing.setup_unit_test_output_directory('vasp_simulation','test_get_result',**pseudo_inputs) + create_pseudo_files( + tmp_dir=tmp_path, + pseudos=["C.POTCAR"], + pseudo_strs=[c_potcar_text], + ) - sim = setup_vasp_sim(tpath,identifier='diamond',files=True) + sim = setup_vasp_sim(tmp_path, identifier='diamond', copy_files=True) try: sim.get_result('unknown',None) @@ -131,14 +127,14 @@ def test_get_result(): failed(str(e)) #end try - pcfile = os.path.join(tpath,'diamond_POSCAR') - ccfile = os.path.join(tpath,sim.identifier+'.CONTCAR') + pcfile = tmp_path / 'diamond_POSCAR' + ccfile = tmp_path / (sim.identifier+'.CONTCAR') - assert(sim.locdir.strip('/')==tpath.strip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) shutil.copy2(pcfile,ccfile) - assert(os.path.exists(ccfile)) + assert(ccfile.exists()) result = sim.get_result('structure',None) @@ -191,33 +187,38 @@ def test_get_result(): assert(check_object_eq(result,result_ref)) clear_all_sims() - restore_nexus() #end def test_get_result - -def test_incorporate_result(): - import os +@isolate_nexus_core +def test_incorporate_result(tmp_path): import shutil from numpy import array from ..developer import obj - tpath = testing.setup_unit_test_output_directory('vasp_simulation','test_incorporate_result',**pseudo_inputs) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + create_pseudo_files( + tmp_dir=tmp_path, + pseudos=["C.POTCAR"], + pseudo_strs=[c_potcar_text], + ) - sim = setup_vasp_sim(tpath,identifier='diamond',files=True) + sim = setup_vasp_sim(tmp_path,identifier='diamond',copy_files=True) - pcfile = os.path.join(tpath,'diamond_POSCAR') - ccfile = os.path.join(tpath,sim.identifier+'.CONTCAR') + pcfile = tmp_path / 'diamond_POSCAR' + ccfile = tmp_path / (sim.identifier+'.CONTCAR') - assert(sim.locdir.strip('/')==tpath.strip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) shutil.copy2(pcfile,ccfile) - assert(os.path.exists(ccfile)) + assert(ccfile.exists()) result = sim.get_result('structure',None) - sim2 = setup_vasp_sim(tpath) + sim2 = setup_vasp_sim(tmp_path) pid = id(sim2.input.poscar) @@ -260,19 +261,24 @@ def test_incorporate_result(): assert(object_eq(sim2.input.poscar.to_obj(),poscar_ref)) clear_all_sims() - restore_nexus() #end def test_incorporate_result +@isolate_nexus_core +def test_check_sim_status(tmp_path): -def test_check_sim_status(): - import os - - tpath = testing.setup_unit_test_output_directory('vasp_simulation','test_check_sim_status',**pseudo_inputs) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + create_pseudo_files( + tmp_dir=tmp_path, + pseudos=["C.POTCAR"], + pseudo_strs=[c_potcar_text], + ) - sim = setup_vasp_sim(tpath) + sim = setup_vasp_sim(tmp_path) - assert(sim.locdir.strip('/')==tpath.strip('/')) + assert(Path(sim.locdir).resolve()==tmp_path) assert(not sim.finished) assert(not sim.input.performing_neb()) @@ -281,13 +287,11 @@ def test_check_sim_status(): assert(not sim.finished) - outcar_file = os.path.join(tpath,'OUTCAR') + outcar_file = tmp_path / 'OUTCAR' outcar_text = 'General timing and accounting' - outcar = open(outcar_file,'w') - outcar.write(outcar_text) - outcar.close() - assert(os.path.exists(outcar_file)) - assert(outcar_text in open(outcar_file,'r').read()) + outcar_file.write_text(outcar_text) + assert(outcar_file.exists()) + assert(outcar_text in outcar_file.read_text()) sim.check_sim_status() @@ -295,23 +299,26 @@ def test_check_sim_status(): assert(not sim.failed) clear_all_sims() - restore_nexus() #end def test_check_sim_status +@isolate_nexus_core +def test_get_output_files(tmp_path): -def test_get_output_files(): - import os - - tpath = testing.setup_unit_test_output_directory('vasp_simulation','test_get_output_files',**pseudo_inputs) + nexus_core.local_directory = str(tmp_path) + nexus_core.remote_directory = str(tmp_path) + nexus_core.file_locations = nexus_core.file_locations + [str(tmp_path)] + create_pseudo_files( + tmp_dir=tmp_path, + pseudos=["C.POTCAR"], + pseudo_strs=[c_potcar_text], + ) - sim = setup_vasp_sim(tpath) + sim = setup_vasp_sim(tmp_path) vfiles = 'INCAR KPOINTS POSCAR CONTCAR OUTCAR'.split() for vfile in vfiles: - f = open(os.path.join(tpath,vfile),'w') - f.write('') - f.close() + (tmp_path / vfile).touch() #end for files = sim.get_output_files() @@ -319,9 +326,8 @@ def test_get_output_files(): assert(value_eq(files,vfiles)) for vfile in vfiles: - assert(os.path.exists(os.path.join(tpath,sim.identifier+'.'+vfile))) + assert((tmp_path / (sim.identifier+'.'+vfile))) #end for clear_all_sims() - restore_nexus() #end def test_get_output_files diff --git a/nexus/nexus/tests/test_versions.py b/nexus/nexus/tests/test_versions.py deleted file mode 100644 index a1b343b0b4..0000000000 --- a/nexus/nexus/tests/test_versions.py +++ /dev/null @@ -1,140 +0,0 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.VERSIONS) -except ImportError: - pass - - -def test_import(): - from .. import versions -#end def test_import - - - -def test_constants(): - from ..nexus_version import nexus_version - from ..versions import python_supported - from ..versions import years_supported - - assert(len(nexus_version)==3) - for n in nexus_version: - assert(isinstance(n,int)) - #end for - - assert(python_supported=='python3') - - assert(isinstance(years_supported,int)) -#end def test_constants - - - -def test_time(): - from datetime import date - from ..versions import time_ago - - long_ago = date(year=2017,month=9,day=1) - - years_ago = time_ago(long_ago) - - assert(years_ago>2-1e-6) -#end def test_time - - - -def test_version_processing(): - from ..versions import process_version,version_to_string - - assert( (1,3,0) == process_version('1.3') ) - assert( (1,3,0) == process_version(1,3) ) - assert( (1,3,0) == process_version('1','3',0) ) - assert( (1,3,0) == process_version([1,3]) ) - assert( (1,0,0) == process_version(1) ) - - assert( '1.3.0' == version_to_string( (1,3,0) ) ) - assert( '1.3.0' == version_to_string( (1,3,0) ) ) - assert( '1.3.0' == version_to_string( (1,3,0) ) ) - assert( '1.3.0' == version_to_string( (1,3,0) ) ) - assert( '1.0.0' == version_to_string( (1,0,0) ) ) - -#end def test_version_processing - - - -def test_versions_object(): - from ..versions import Versions,versions,raw_version_data - from ..versions import currently_supported - from ..versions import years_supported,time_ago - from ..versions import check_versions - - # object construction successful - assert(versions is not None) - - # object is singleton - assert(len(Versions.instances)==1) - assert(id(Versions.instances[0])==id(versions)) - - # check integrity of raw version data - deps = set(''' - python3 - numpy - scipy - h5py - matplotlib - pydot - spglib - seekpath - pycifrw - cif2cell - '''.split()) - assert(set(raw_version_data.keys())==deps) - - # check integrity of object's internal data - assert(versions.dependencies==deps) - assert(set(versions.ordered_dependencies)==deps) - req = versions.required_dependencies - opt = versions.optional_dependencies - assert( req | opt == deps) - assert( req & opt == set()) - assert(set(versions.currently_supported.keys())==deps) - assert(set(versions.dependency_available.keys())==deps) - assert(set(versions.dependency_version.keys())==deps) - assert(set(versions.dependency_supported.keys())==deps) - for name,version in currently_supported: - versions.is_dependency(name) - versions.check_dependency(name) - assert(versions.supported(name,version)) - assert(isinstance(versions.available(name),bool)) - supp = versions.supported(name) - assert(isinstance(supp,bool) or supp is None) - ver = versions.dependency_version[name] - assert(isinstance(ver,tuple) or ver is None) - assert(name in versions.currently_supported) - assert(version == versions.currently_supported[name]) - #end for - - # current supported versions obey policy - tol = 1e-6 - for name,version in currently_supported: - vdate = versions.version_data[name][version]['date'] - assert(time_ago(vdate)>years_supported-tol) - #end for - - # policy derived versions obey policy - tol = 1e-6 - policy_versions = versions.policy_supported_version() - assert(set(policy_versions.keys())==deps) - for name,version in policy_versions.items(): - vdate = versions.version_data[name][version]['date'] - assert(time_ago(vdate)>years_supported-tol) - #end for - - # writing abilities - assert(isinstance(versions.write_current_versions(),str)) - assert(isinstance(versions.write_policy_versions(),str)) - assert(isinstance(versions.write_available_versions(),str)) - - # check on version validity and report - assert(isinstance(versions.check(write=False,exit=False,full=False),bool)) - assert(isinstance(check_versions(write=False,exit=False),bool)) -#end def test_versions_object diff --git a/nexus/nexus/tests/test_xmlreader.py b/nexus/nexus/tests/test_xmlreader.py index 3e544c04fa..ad910e1271 100644 --- a/nexus/nexus/tests/test_xmlreader.py +++ b/nexus/nexus/tests/test_xmlreader.py @@ -1,38 +1,19 @@ -try: - import pytest - from . import NexusTestOrder - pytestmark = pytest.mark.order(NexusTestOrder.XMLREADER) -except ImportError: - pass +import pytest +from . import NexusTestOrder +pytestmark = pytest.mark.order(NexusTestOrder.XMLREADER) -from .. import testing -from ..testing import value_eq,object_eq +from ..generic import generic_settings +generic_settings.raise_error = True +from . import TEST_DIR +from ..testing import object_eq -associated_files = dict() +TEST_FILES = { + "vmc.in.xml": TEST_DIR / "test_xmlreader_files/vmc.in.xml", + } -def get_files(): - return testing.collect_unit_test_file_paths('xmlreader',associated_files) -#end def get_files - - -def test_files(): - filenames = [ - 'vmc.in.xml', - ] - files = get_files() - assert(set(files.keys())==set(filenames)) -#end def test_files - - -def test_import(): - from .. import xmlreader - from ..xmlreader import XMLreader,readxml - from ..xmlreader import parse_string - from ..xmlreader import find_pair - from ..xmlreader import remove_pair_sections - from ..xmlreader import remove_empty_lines -#end def test_import +for file in TEST_FILES.values(): + assert(file.exists()), f"Test file not found! {file}" def test_read(): @@ -257,8 +238,7 @@ def test_read(): ), ) - files = get_files() - x = readxml(files['vmc.in.xml']) + x = readxml(TEST_FILES['vmc.in.xml']) assert(isinstance(x,XMLelement)) x.remove_hidden() o = x.to_obj() diff --git a/nexus/nexus/utilities.py b/nexus/nexus/utilities.py index 6d9567c6a4..750f5221c1 100644 --- a/nexus/nexus/utilities.py +++ b/nexus/nexus/utilities.py @@ -1,9 +1,10 @@ +import string +from numbers import Number +from pathlib import Path # attempt to regain python 2 sorting # code below is from https://stackoverflow.com/questions/26575183/how-can-i-get-2-x-like-sorting-behaviour-in-python-3-x #=========================== -from numbers import Number - # decorator for type to function mapping special cases def per_type_cmp(type_): @@ -109,9 +110,113 @@ def sorted_py2(iterable): def to_str(s): + '''Convert a value to a string''' if isinstance(s,bytes): return str(s,encoding='utf-8') else: return str(s) #end if #end def to_str + + +def _path_to_str(path: str | bytes | Path) -> str: + '''Simple conversion from bytes/Path types to str.''' + if isinstance(path, str): + pass + elif isinstance(path, bytes): + path = str(path, encoding='utf-8') + elif isinstance(path, Path): + path = str(path) + else: + raise TypeError( + 'path must be of type "str", "bytes" or "Path". Type received: {}' + .format(path.__class__.__name__) + ) + return path +#end def _path_to_str + + +def is_valid_path(path: str | bytes | Path) -> bool: + '''Screen out paths with invalid characters.''' + path = _path_to_str(path) + if not hasattr(is_valid_path,'invalid_chars'): + unprintable = [chr(c) for c in range(128) if chr(c) not in string.printable] + special = r'!@#$%^&*;|?\`",()[]{}<>' + r"'" + whitespace = set(string.whitespace) - set([' ']) + invalid = set(unprintable) | set(special) | whitespace + is_valid_path.invalid_chars = invalid + invalid_chars = is_valid_path.invalid_chars + is_valid = len(set(path) & invalid_chars) == 0 + return is_valid +#end def is_valid_path + + +def is_valid_filename(filename: str | bytes | Path) -> bool: + '''Screen out filenames with invalid characters.''' + filename = _path_to_str(filename) + is_valid = True + if len(filename) == 0: + is_valid = False + elif filename == '.': + is_valid = False + elif filename.startswith('..'): + is_valid = False + elif '/' in filename: + is_valid = False + elif not is_valid_path(filename): + is_valid = False + + return is_valid +#end def is_valid_filename + + +def is_relative_path(path: str | bytes | Path): + '''Determine if a path is relative to some current working directory.''' + path = _path_to_str(path) + absolute = len(path) > 0 and (path[0] == '/' or path[0] == '~') + relative = not absolute + return relative +#end def is_relative_path + + +def path_string( + path: str | bytes | Path, + strict: bool = False, + relative: bool = False, + check: bool = False, +) -> str: + """Convert a path to a string. + + Parameters + ---------- + path : str, bytes or Path + A file path or directory path. + strict : bool, default=False + Require inputted path to be str type. + Raises ValueError otherwise. + relative : bool, default=False + Check if path is a relative path. + Raises ValueError otherwise. + check : bool, default=True + Check if a path contains only valid characters. + ValueError is raised for invalid paths. + + Returns + ------- + path_out : str + The path as a string. + """ + if relative and not is_relative_path(path): + raise ValueError('path must be relative') + if strict: + if not isinstance(path, str): + raise ValueError('path must strictly be str type') + path_out = path + else: + path_out = _path_to_str(path) + if relative and not is_relative_path(path_out): + raise ValueError('path_string converted relative path into non-relative path') + if check and not is_valid_path(path_out): + raise ValueError('path contains invalid characters:\n'+path_out) + return path_out +#end def path_string diff --git a/nexus/nexus/vasp.py b/nexus/nexus/vasp.py index c47df270b4..b034f58875 100644 --- a/nexus/nexus/vasp.py +++ b/nexus/nexus/vasp.py @@ -144,7 +144,8 @@ def check_sim_status(self): if all_exist: success = True for outpath in outpaths: - outcar = open(outpath,'r').read() + with open(outpath, "r") as f: + outcar = f.read() success &= 'General timing and accounting' in outcar #end for #end if diff --git a/nexus/nexus/vasp_analyzer.py b/nexus/nexus/vasp_analyzer.py index 06f6649343..f366cf6a8f 100644 --- a/nexus/nexus/vasp_analyzer.py +++ b/nexus/nexus/vasp_analyzer.py @@ -366,7 +366,8 @@ def read_vxml(filepath): VXML.class_error('file {0} does not exist'.format(filepath),'read_vxml') #end if #print 'read' - contents = open(filepath,'r').read() + with open(filepath, "r") as f: + contents = f.read() #print 'replace' contents = contents.replace('',' ').replace('',' ') contents = contents.replace('' ,' ').replace('' ,' ') diff --git a/nexus/nexus/vasp_input.py b/nexus/nexus/vasp_input.py index 862b21ce5c..9a0b4f0e1e 100644 --- a/nexus/nexus/vasp_input.py +++ b/nexus/nexus/vasp_input.py @@ -45,6 +45,7 @@ from .structure import interpolate_structures, Structure from .physical_system import PhysicalSystem from .developer import DevBase, obj, error +from .utilities import path_string from . import numpy_extensions as npe # support functions for keyword files @@ -298,6 +299,7 @@ def vasp_to_nexus_elem(elem,elem_count): class Vobj(DevBase): def get_path(self,filepath): + filepath = path_string(filepath) if os.path.exists(filepath) and os.path.isdir(filepath): path = filepath else: @@ -315,6 +317,7 @@ def get_path(self,filepath): class VFile(Vobj): def __init__(self,filepath=None): if filepath is not None: + filepath = path_string(filepath) self.read(filepath) #end if #end def __init__ @@ -324,7 +327,8 @@ def read(self,filepath): if not os.path.exists(filepath): self.error('file {0} does not exist'.format(filepath)) #end if - text = open(filepath,'r').read() + with open(filepath, "r") as f: + text = f.read() self.read_text(text,filepath) return text #end def read @@ -333,7 +337,8 @@ def read(self,filepath): def write(self,filepath=None): text = self.write_text(filepath) if filepath is not None: - open(filepath,'w').write(text) + with open(filepath, "w") as f: + f.write(text) #end if return text #end def write @@ -1341,7 +1346,8 @@ def write_text(self,filepath=''): #end for elif self.filepath is not None and self.files is not None: for file in self.files: - text += open(os.path.join(self.filepath,file),'r').read() + with open(os.path.join(self.filepath, file), "r") as f: + text += f.read() #end for #end if return text @@ -1449,6 +1455,7 @@ def __init__(self,filepath=None,prefix='',postfix=''): def read(self,filepath,prefix='',postfix=''): + filepath = path_string(filepath) path = self.get_path(filepath) for file in os.listdir(path): name = str(file) diff --git a/nexus/nexus/versions.py b/nexus/nexus/versions.py deleted file mode 100644 index 8768f18694..0000000000 --- a/nexus/nexus/versions.py +++ /dev/null @@ -1,920 +0,0 @@ -################################################################## -## (c) Copyright 2019- by Jaron T. Krogel ## -################################################################## - - -""" -Track versions of dependencies supported by Nexus. -""" - -import sys -from platform import python_version,python_version_tuple -import datetime -import importlib - - -python_supported = 'python3' -""" -Current Python family supported. -""" - -# Require Python 3 -if python_version_tuple()<('3','0','0'): - print('\nNexus is compatible only with Python 3.\n You attempted to run with Python version {}.\n Please rerun with Python 3.\n'.format(python_version())) - sys.exit(1) -#end if - -years_supported = 2 -""" -Policy for how many years back Nexus will extend support to dependencies. -""" - -support_cutoff_date = (datetime.datetime.now()-datetime.timedelta(days=365*years_supported)).date() -""" -Cutoff date for support. -""" - -current_date = datetime.datetime.now().date() -""" -Current date. -""" - - -required_dependencies = set([python_supported,'numpy']) -""" -Required dependencies for Nexus. -""" - - -currently_supported = [ - ('python3' , (3, 6, 0) ), - ('numpy' , (1, 13, 1) ), - ('scipy' , (0, 19, 1) ), # optional - ('h5py' , (2, 7, 1) ), # optional - ('matplotlib' , (2, 0, 2) ), # optional - ('pydot' , (1, 2, 3) ), # optional - ('spglib' , (1, 9, 9) ), # optional - ('seekpath' , (1, 4, 0) ), # optional - ('pycifrw' , (4, 3, 0) ), # optional - ('cif2cell' , (1, 2, 10) ), # optional - ] -""" -Currently supported versions of Nexus dependencies. -""" - - -import_aliases = dict( - pycifrw = 'CifFile', - ) - -raw_version_data = dict( - # python 3 releases - # 3.3 https://www.python.org/dev/peps/pep-0398/ - # 3.4 https://www.python.org/dev/peps/pep-0429/ - # 3.5 https://www.python.org/dev/peps/pep-0478/ - # 3.6 https://www.python.org/dev/peps/pep-0494/ - # 3.7 https://www.python.org/dev/peps/pep-0537/ - # 3.8 https://www.python.org/dev/peps/pep-0569/ - # 3.9 https://www.python.org/dev/peps/pep-0596/ - # 3.10 https://www.python.org/dev/peps/pep-0619/ - python3 = ''' - 3.3.0 2012-09-29 - 3.3.1 2013-04-06 - 3.3.2 2013-05-13 - 3.3.3 2013-11-16 - 3.3.4 2014-02-09 - 3.4.0 2014-03-16 - 3.4.1 2014-05-18 - 3.4.2 2014-10-06 - 3.4.3 2015-02-25 - 3.5.0 2015-09-13 - 3.5.1 2015-12-06 - 3.5.2 2016-06-26 - 3.6.0 2016-12-23 - 3.6.1 2017-03-21 - 3.6.2 2017-07-17 - 3.6.3 2017-10-03 - 3.6.4 2017-12-19 - 3.6.5 2018-03-28 - 3.7.0 2018-06-27 - 3.7.1 2018-10-20 - 3.7.2 2018-12-24 - 3.7.3 2019-03-25 - 3.7.4 2019-07-08 - 3.8.0 2019-10-21 - 3.9.0 2020-06-08 - 3.10.0 2021-10-04 - ''', - # numpy releases - # https://github.com/numpy/numpy/releases - numpy = ''' - 1.10.0 2015-10-05 - 1.10.1 2015-10-12 - 1.10.2 2015-12-14 - 1.10.3 2016-01-06 - 1.10.4 2016-01-06 - 1.11.0 2016-03-27 - 1.11.1 2016-06-25 - 1.11.2 2016-10-03 - 1.11.3 2016-12-18 - 1.12.0 2017-01-15 - 1.12.1 2017-03-18 - 1.13.0 2017-06-07 - 1.13.1 2017-07-06 - 1.13.2 2017-09-27 - 1.13.3 2017-09-29 - 1.14.0 2018-01-06 - 1.14.1 2018-02-20 - 1.14.2 2018-03-12 - 1.14.3 2018-04-28 - 1.14.4 2018-06-06 - 1.14.5 2018-06-12 - 1.15.0 2018-07-23 - 1.15.1 2018-08-21 - 1.15.2 2018-09-23 - 1.15.3 2018-10-22 - 1.15.4 2018-11-04 - 1.16.0 2019-01-13 - 1.16.1 2019-01-31 - 1.16.2 2019-02-26 - 1.16.3 2019-04-21 - 1.16.4 2019-05-28 - 1.17.0 2019-07-26 - 1.17.1 2019-08-27 - ''', - # scipy releases - # https://github.com/scipy/scipy/releases - scipy = ''' - 0.16.0 2015-07-24 - 0.16.1 2015-10-24 - 0.17.0 2016-01-23 - 0.17.1 2016-05-12 - 0.18.0 2016-07-25 - 0.18.1 2016-09-19 - 0.19.0 2017-03-09 - 0.19.1 2017-06-23 - 1.0.0 2017-10-25 - 1.0.1 2018-03-24 - 1.1.0 2018-05-05 - 1.2.0 2018-12-17 - 1.2.1 2019-02-09 - 1.3.0 2019-05-17 - 1.3.1 2019-08-08 - ''', - # h5py releases - # https://pypi.org/project/h5py/#history - h5py = ''' - 2.4.0 2015-01-05 - 2.5.0 2015-04-08 - 2.6.0 2016-04-08 - 2.7.0 2017-03-18 - 2.7.1 2017-09-01 - 2.8.0 2018-05-13 - 2.9.0 2018-12-19 - ''', - # matplotlib releases - # https://pypi.org/project/matplotlib/#history - matplotlib = ''' - 1.5.0 2015-10-29 - 1.5.1 2016-01-10 - 1.5.2 2016-08-18 - 1.5.3 2016-09-09 - 2.0.0 2017-01-17 - 2.0.1 2017-05-02 - 2.0.2 2017-05-10 - 2.1.0 2017-10-07 - 2.1.1 2017-12-11 - 2.2.0 2018-03-06 - 2.2.2 2018-03-17 - 2.2.3 2018-08-11 - 3.0.0 2018-09-18 - 3.0.1 2018-10-25 - 3.0.2 2018-11-10 - 3.0.3 2019-02-28 - 3.1.0 2019-05-18 - 3.1.1 2019-07-02 - ''', - # pydot - # https://pypi.org/project/pydot/#history - pydot = ''' - 1.0.28 2012-01-02 - 1.0.29 2016-05-17 - 1.1.0 2016-05-23 - 1.2.0 2016-07-01 - 1.2.1 2016-07-01 - 1.2.2 2016-07-01 - 1.2.3 2016-10-06 - 1.2.4 2017-12-25 - 1.3.0 2018-11-19 - 1.4.0 2018-12-01 - 1.4.1 2018-12-12 - ''', - # spglib releases - # https://pypi.org/project/spglib/#history - spglib = ''' - 1.6.0 2014-05-20 - 1.8.3 2015-12-15 - 1.9.3 2016-05-11 - 1.9.5 2016-09-15 - 1.9.6 2016-10-17 - 1.9.7 2016-10-19 - 1.9.8 2016-11-01 - 1.9.9 2016-12-14 - 1.9.10 2017-10-02 - 1.10.0 2017-10-21 - 1.10.1 2017-10-27 - 1.10.2 2017-12-12 - 1.10.3 2018-01-13 - 1.10.4 2018-08-01 - 1.11.0 2018-11-08 - 1.11.1 2018-11-12 - 1.11.2 2018-12-07 - 1.12.0 2019-01-29 - 1.12.1 2019-02-01 - 1.12.2 2019-02-05 - 1.13.0 2019-07-02 - 1.14.0 2019-07-30 - 1.14.1 2019-07-30 - ''', - # pycifrw releases - # https://pypi.org/project/PyCifRW/#history - pycifrw = ''' - 4.1 2015-01-03 - 4.2 2016-03-01 - 4.3 2017-02-27 - 4.4 2018-02-12 - 4.4.1 2019-02-27 - ''', - # cif2cell releases - # https://pypi.org/project/cif2cell/#history - # https://sourceforge.net/projects/cif2cell/files/ - cif2cell = ''' - 1.2.2 2014-08-26 - 1.2.7 2015-05-18 - 1.2.10 2016-01-19 - 2.0.0 2019-10-07 - ''', - # seekpath releases - # https://pypi.org/project/seekpath/#history - seekpath = ''' - 1.0.0 2016-09-29 - 1.0.1 2016-09-29 - 1.0.2 2016-10-10 - 1.1.0 2016-10-26 - 1.1.1 2016-11-21 - 1.2.0 2016-12-19 - 1.3.0 2017-01-20 - 1.4.0 2017-04-04 - 1.5.0 2017-09-21 - 1.6.0 2017-10-13 - 1.7.0 2017-11-30 - 1.7.1 2017-11-30 - 1.8.0 2017-12-22 - 1.8.1 2018-02-12 - 1.8.2 2018-07-17 - 1.8.3 2018-10-04 - 1.8.4 2018-10-04 - 1.9.0 2019-07-25 - 1.9.1 2019-07-29 - 1.9.2 2019-07-30 - 1.9.3 2019-09-03 - ''', - ) -""" -Version and date information for Nexus dependencies. -""" - - -class VersionError(Exception): - """ - (`Internal API`) Exception unique to versions module. - """ - None -#end class VersionError - - -def version_error(msg): - """ - (`Internal API`) Print an error message and raise VersionError. - - Parameters - ---------- - msg : `str` - The error message to be printed. - """ - print('\nVersion error:\n '+msg.replace('\n','\n ')+'\nexiting.\n') - raise(VersionError) -#end def version_error - - -def time_ago(date): - """ - (`Internal API`) Compute time in years from current date. - - Parameters - ---------- - date : `datetime.date` - A date prior to today's date. - - Returns - ------- - years_ago : `float or int` - Number of years separating today's date from date of interest. - Floating point value includes months as fraction. - """ - delta = current_date-date - return float(delta.days)/365 -#end def time_ago - - - -def process_version(*version): - """ - (`Internal API`) Process version number from a range of inputted formats. - - Parameters - ---------- - *version : `int or str or tuple(str) or tuple(int) - Version number as string (e.g. `"1.0.0"`) tuple ( `('1','0','0')` or - `(1,0,0)` or `(1,0)`, etc.) or int (e.g. `1`). - - Returns - ------- - version : `tuple(int)` - Version tuple with at least 3 entries. - """ - if len(version)==1: - version = version[0] - #end if - if isinstance(version,str): - version = version.replace('+','').replace('-','') - version = version.split('.') - elif isinstance(version,int): - version = (version,) - #end if - version = tuple(map(int,version)) - while len(version)<3: - version += (0,) - #end while - return version -#end def process_version - - -def version_to_string(version): - """ - (`Internal API`) Convert version tuple to string. - """ - vs = '{}.{}.{}'.format(*version) - return vs -#end def version_to_string - - - -class Versions(object): - """ - Handles version information for Nexus dependencies. - - Used to produce printed summaries of currently supported versions - for Nexus dependencies as well as versions supported by the current - age policy. Also used to print summarized information about versions - of dependencies detected on the current machine and recommendations - for Nexus users regarding the state of their installation. - - The main data items for consumption by this class are - `support_cutoff_date`, `required_dependencies`, `currently_supported`, - and `raw_version_data`. - - This class is not intended for direct use by Nexus users. See the - three main API functions `check_versions`, `current_versions`, and - `policy_versions` below. - - This class follows a singleton pattern. - """ - - instances = [] - - def __init__(self): - self.initialize() - if len(Versions.instances)>0: - self.error('Only one Versions object can be instantiated!') - #end if - Versions.instances.append(self) - #end def __init__ - - - def initialize(self): - """ - (`Internal API`) Parse version data and determine status of - module dependencies on the current machine via attempted import. - """ - - self.__dict__.clear() - - # parse raw version data - version_data = dict() - dependencies = set() - full_names = dict() - for name,vd_string in raw_version_data.items(): - vd = dict() - n = 0 - for line in vd_string.strip().splitlines(): - version_string,date_string = line.split() - version = process_version(version_string) - date = datetime.date(*map(int,date_string.split('-'))) - vd[version] = dict( - version_string = version_string, - version = version, - date_string = date_string, - date = date, - ) - n+=1 - #end for - full_names[name] = name.lower() - name = name.lower() - version_data[name] = vd - if not name.startswith('python'): - dependencies.add(name) - #end if - #end for - dependencies.add(python_supported) - - cur_supp = dict() - ordered_dependencies = [] - for name,version in currently_supported: - ordered_dependencies.append(name) - cur_supp[name] = version - #end for - - optional_dependencies = dependencies-required_dependencies - - # store general dependency data - self.full_names = full_names - self.version_data = version_data - self.ordered_dependencies = ordered_dependencies - self.dependencies = dependencies - self.required_dependencies = required_dependencies - self.optional_dependencies = optional_dependencies - self.currently_supported = cur_supp - - # determine which dependencies are available - dependency_available = dict() - dependency_version = dict() - dependency_supported = dict() - for name in self.ordered_dependencies: - version = None - supported = None - if not name.startswith('python'): - module = None - try: - module_name = name - if name in import_aliases: - module_name = import_aliases[name] - #end if - module = importlib.import_module(module_name) - available = True - except: - available = False - #end try - if available: - if '__version__' in module.__dict__: - supported_version = self.currently_supported[name] - version = process_version(module.__version__) - supported = version >= supported_version - #end if - #end if - else: - python_major_supported = int(python_supported[-1]) - version = process_version(python_version()) - available = version[0]==python_major_supported - if available: - supported_version = self.currently_supported[name] - supported = version >= supported_version - #end if - #end if - dependency_available[name] = available - dependency_version[name] = version - dependency_supported[name] = supported - #end for - - # store data regarding dependency availability and support - self.dependency_available = dependency_available - self.dependency_version = dependency_version - self.dependency_supported = dependency_supported - #end def initalize - - - def error(self,msg): - """ - (`Internal API`) Raise an error. - """ - version_error(msg) - #end def error - - - def is_dependency(self,name): - """ - (`Internal API`) Return whether a name corresponds to a Nexus dependency. - """ - return name.lower() in self.dependencies - #end def is_dependency - - - def check_dependency(self,name): - """ - (`Internal API`) Check whether a name corresponds to a Nexus dependency, and raise an error if it doesn't. - """ - name = name.lower() - if name not in self.dependencies: - self.error('"{}" is not a dependency of Nexus'.format(name)) - #end if - return name - #end def check_dependency - - - def available(self,name): - """ - (`Internal API`) Return whether a Nexus dependency is available - on the current machine. - """ - name = self.check_dependency(name) - return self.dependency_available[name] - #end def available - - - def supported(self,name,version=None): - """ - (`Internal API`) Return whether a Nexus dependency on the current - machine has a version that is currently supported. - """ - name = self.check_dependency(name) - if version is not None: - version = process_version(version) - supported_version = self.currently_supported[name] - return version>=supported_version - else: - if not self.dependency_available[name]: - return False - else: - return self.dependency_supported[name] - #end if - #end if - #end def supported - - - def policy_supported_version(self,name=None): - """ - (`Internal API`) Determine versions of Nexus dependencies that - comply with the age policy relative to today's date. - """ - if name is not None: - name = name.lower() - if name not in self.dependencies: - self.error('"{}" is not a dependency of Nexus'.format(name)) - #end if - vdata = self.version_data[name] - versions = list(reversed(sorted(vdata.keys()))) - sv = None - for version in versions: - vd = vdata[version] - sv = version - if vd['date'] <= support_cutoff_date: - break - #end if - #end for - return sv - else: - supported_versions = dict() - for name in self.dependencies: - sv = self.policy_supported_version(name) - supported_versions[name] = sv - #end for - return supported_versions - #end if - #end def policy_supported_version - - - def write_supplied_versions(self,supplied_versions,age=True,opt_req=False): - """ - (`Internal API`) Write information about a set of dependencies. - """ - write_age = age - s = '' - for name in self.ordered_dependencies: - if name in supplied_versions: - version = supplied_versions[name] - vd = self.version_data[name][version] - date_str = vd['date_string'] - date = vd['date'] - age = time_ago(date) - version = version_to_string(version) - if write_age: - s += ' {:<12} = {:<8} (dated: {} , age: {:2.1f} years )\n'.format(name,version,date_str,age) - elif opt_req: - if name in self.required_dependencies: - s += ' {:<12} = {:<8} (required)\n'.format(name,version) - else: - s += ' {:<12} = {:<8} (optional)\n'.format(name,version) - #end if - else: - s += ' {:<12} = {:<8}\n'.format(name,version) - #end if - #end if - #end for - return s - #end def write_supplied_versions - - - def write_current_versions(self,age=True,opt_req=False,header=None): - """ - (`Internal API`) Write information about currently supported versions of Nexus dependencies. - """ - supported_versions = self.currently_supported - if header is None: - s = '\nNexus dependencies currently supported:\n'.format(years_supported) - else: - s = header - #end if - s += self.write_supplied_versions(supported_versions,age=age,opt_req=opt_req) - return s - #end def write_current_versions - - - def write_policy_versions(self): - """ - (`Internal API`) Write information about versions of Nexus dependencies current with the age policy as of today. - """ - supported_versions = self.policy_supported_version() - s = '\nNexus dependencies for {} year policy:\n'.format(years_supported) - s += self.write_supplied_versions(supported_versions) - return s - #end def write_policy_versions - - - def write_available_versions(self,status=True,opt_req=False): - """ - (`Internal API`) Write information about versions of Nexus dependencies that are available on the current machine. - """ - available_versions = self.dependency_version - s = '\nNexus dependencies available on current machine:\n'.format(years_supported) - for name in self.ordered_dependencies: - if self.dependency_available[name]: - version = available_versions[name] - supported_version = self.currently_supported[name] - if version is None: - version = '(unknown)' - support = '(unknown)' - else: - if version >= supported_version: - support = 'supported' - else: - support = 'unsupported' - #end if - version = version_to_string(version) - #end if - supported_version = version_to_string(supported_version) - if status: - s += ' {:<12} = {:<9} status: {:<11} oldest supported: {:<8}\n'.format(name,version,support,supported_version) - elif opt_req: - if name in self.required_dependencies: - s += ' {:<12} = {:<9} (required)\n'.format(name,version) - else: - s += ' {:<12} = {:<9} (optional)\n'.format(name,version) - #end if - else: - s += ' {:<12} = {:<9}\n'.format(name,version) - #end if - #end if - #end for - return s - #end def write_available_versions - - - def print_current_versions(self): - """ - (`Internal API`) Print information about currently supported versions of Nexus dependencies. - """ - print(self.write_current_versions()) - #end def print_current_versions - - - def print_policy_versions(self): - """ - (`Internal API`) Print information about versions of Nexus dependencies current with the age policy as of today. - """ - print(self.write_policy_versions()) - #end def print_policy_versions - - - def print_available_versions(self,status=True): - """ - (`Internal API`) Print information about versions of Nexus dependencies that are available on the current machine. - """ - print(self.write_available_versions(status=status)) - #end def print_available_versions - - - def check(self,write=True,exit=False,full=False,n=0,pad=' '): - """ - (`Internal API`) Check whether all required Nexus dependencies are present on the current machine. Optionally write detailed information for the Nexus user about the status of their installation. - """ - serr = '' - header ='\nChecking for Nexus dependencies on the current machine...\n' - s = versions.write_available_versions(status=False,opt_req=True) - wcv = '\nNexus dependencies recommended for full functionality:\n' - s += versions.write_current_versions(age=False,opt_req=True,header=wcv) - available_dependencies = set() - unavailable_dependencies = set() - req_supported = [] - opt_supported = [] - req_unsupported = [] - opt_unsupported = [] - req_unknown = [] - opt_unknown = [] - req_missing = [] - opt_missing = [] - for name in self.ordered_dependencies: - required = name in self.required_dependencies - if self.available(name): - supported = self.supported(name) - unknown = supported is None - if unknown: - if required: - req_unknown.append(name) - else: - opt_unknown.append(name) - #end if - elif not supported: - if required: - req_unsupported.append(name) - else: - opt_unsupported.append(name) - #end if - else: - if required: - req_supported.append(name) - else: - opt_supported.append(name) - #end if - #end if - else: - if required: - req_missing.append(name) - else: - opt_missing.append(name) - #end if - #end if - #end for - - all_req_supported = set(req_supported)==self.required_dependencies - all_opt_supported = set(opt_supported)==self.optional_dependencies - all_supported = all_req_supported and all_opt_supported - - #req_missing.append('numpy') - if len(req_missing)>0: - serr = 'Some required Nexus dependencies are missing.\nMissing dependencies: {}\nPlease check your Python installation.'.format(req_missing) - s += '\nRequired dependencies are missing:\n' - for name in req_missing: - s += ' {} is missing. Install {} or greater.\n'.format(name,version_to_string(self.currently_supported[name])) - #end for - s += '\nNexus will not work.\n Please install the missing dependencies above.\n' - else: - if all_supported: - s += '\nAll Nexus dependencies are met.\n Both core workflow and optional features should work.\n' - elif all_req_supported: - s += '\nAll required Nexus dependencies are met.\n Core workflow features should work.\n Some optional features may not.\n See below for more information.\n' - else: - s += '\nRequired dependencies are present, but some are unsupported.\n Core workflow features may still work.\n Please install updated versions if problems are encountered.\n' - #end if - if not all_req_supported: - s += '\nRequired dependencies in need of user check or update:\n' - for name in req_unknown: - s += ' {} version is unknown. Check for {} or greater.\n'.format(name,version_to_string(self.currently_supported[name])) - #end for - for name in req_unsupported: - s += ' {} version {} is outdated. Update to {} or greater.\n'.format(name,version_to_string(self.dependency_version[name]),version_to_string(self.currently_supported[name])) - #end for - #end if - if not all_opt_supported: - s += '\nSome optional dependencies are missing or merit an update.\n These modules are not needed for core workflow operation.\n Optional features related to outdated modules may still work.\n Please install updated versions if problems are encountered.\n' - if len(opt_missing)>0: - s += '\nOptional dependencies that are missing:\n' - for name in opt_missing: - s += ' {:<10} is missing. Install {} or greater.\n'.format(name,version_to_string(self.currently_supported[name])) - #end for - #end if - if len(opt_unknown)>0 or len(opt_unsupported)>0: - s += '\nOptional dependencies benefitting from user check or update:\n' - for name in opt_unknown: - s += ' {:<10} version is unknown. Check for {} or greater.\n'.format(name,version_to_string(self.currently_supported[name])) - #end for - for name in opt_unsupported: - s += ' {:<10} version {} is outdated. Update to {} or greater.\n'.format(name,version_to_string(self.dependency_version[name]),version_to_string(self.currently_supported[name])) - #end for - #end if - #end if - #end if - s = n*pad+header+s.replace('\n','\n'+(n+1)*pad)+'\n' - if write: - print(s) - #end if - error = len(serr)>0 - if error and exit: - self.error(serr) - #end if - if not full: - return error - else: - return error,s,serr - #end if - #end def check -#end class Versions - - - -# store availability of various required/optional dependencies -numpy_available = False -scipy_available = False -h5py_available = False -matplotlib_available = False -pydot_available = False -spglib_available = False -pycifrw_available = False -seekpath_available = False -cif2cell_available = False - -numpy_supported = False -scipy_supported = False -h5py_supported = False -matplotlib_supported = False -pydot_supported = False -spglib_supported = False -pycifrw_supported = False -seekpath_supported = False -cif2cell_supported = False - -try: # versioning info is never worth failure - versions = Versions() - - numpy_available = versions.available('numpy') - scipy_available = versions.available('scipy') - h5py_available = versions.available('h5py') - matplotlib_available = versions.available('matplotlib') - pydot_available = versions.available('pydot') - spglib_available = versions.available('spglib') - pycifrw_available = versions.available('pycifrw') - seekpath_available = versions.available('seekpath') - cif2cell_available = versions.available('cif2cell') - - numpy_supported = versions.supported('numpy') - scipy_supported = versions.supported('scipy') - h5py_supported = versions.supported('h5py') - matplotlib_supported = versions.supported('matplotlib') - pydot_supported = versions.supported('pydot') - spglib_supported = versions.supported('spglib') - pycifrw_supported = versions.supported('pycifrw') - seekpath_supported = versions.supported('seekpath') - cif2cell_supported = versions.supported('cif2cell') -except: - versions = None -#end try - - -def check_versions(write=True,exit=False): - """ - (`User API`) Print detailed information about the status of Nexus - dependencies on the current machine. - """ - if versions is None: - print('\nProblem encountered in Nexus version checking code.\nThis is a developer error.\nPlease run the Nexus tests via the nxs-test script for more details and report this issue to the developers.') - error = True - else: - error = versions.check(write=write,exit=exit) - #end if - return error -#end def check_versions - - -def current_versions(): - """ - (`User API`) Print information about currently supported versions of - Nexus dependencies. - """ - if versions is None: - print('\nProblem encountered in Nexus version checking code.\nThis is a developer error.\nPlease run the Nexus tests via the nxs-test script for more details and report this issue to the developers.') - else: - versions.print_current_versions() - #end if -#end def current_versions - - -def policy_versions(): - """ - (`User API`) Print information about versions of Nexus dependencies - that meet the age policy for today's date. - """ - if versions is None: - print('\nProblem encountered in Nexus version checking code.\nThis is a developer error.\nPlease run the Nexus tests via the nxs-test script for more details and report this issue to the developers.') - else: - versions.print_policy_versions() - #end if -#end def policy_versions diff --git a/nexus/nexus/xmlreader.py b/nexus/nexus/xmlreader.py index 0c1ad31b30..f711938eed 100644 --- a/nexus/nexus/xmlreader.py +++ b/nexus/nexus/xmlreader.py @@ -29,6 +29,7 @@ import os import numpy as np from .developer import DevBase, obj, valid_variable_name +from .utilities import path_string def parse_string(s, delim = None): @@ -282,6 +283,7 @@ def __init__(self,fpath=None,element_joins=None,element_aliases=None,contract_na if element_aliases is None: element_aliases = {} + fpath = path_string(fpath) #assign values self.fpath=fpath if fpath is None: @@ -306,8 +308,8 @@ def __init__(self,fpath=None,element_joins=None,element_aliases=None,contract_na #read in xml file if xml is None: - fobj = open(fpath,'r') - self.xml = fobj.read() + with open(fpath, "r") as fobj: + self.xml = fobj.read() else: self.xml = xml #end if @@ -350,10 +352,9 @@ def include_files(self): if ir != -1: cont = self.xml[il:ir].strip(pair[0]).rstrip(pair[1]) fname = cont.split('=',1)[1].strip().strip('"') - fobj = open(os.path.join(self.base_path,fname),'r') - fcont = fobj.read() + with open(os.path.join(self.base_path,fname), "r") as fobj: + fcont = fobj.read() fcont = remove_pair_sections(fcont,qpair) - fobj.close() self.xml = self.xml.replace(self.xml[il:ir],fcont) #end if #end while diff --git a/nexus/pyproject.toml b/nexus/pyproject.toml index 1918301173..714de91672 100644 --- a/nexus/pyproject.toml +++ b/nexus/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "nexus" -version = "2.2.9" +version = "2.3.9" description = "Automated workflow manager for DFT & QMC calculations" readme = "README.md" requires-python = ">=3.10" @@ -31,6 +31,11 @@ dev = [ "pytest-cov>=7.0.0", "pytest-order>=1.3.0", ] +docs = [ + "sphinx>=8.1.0", + "sphinx-rtd-theme>=3.1.0", + "sphinxcontrib-bibtex>=2.6.5", +] [project.optional-dependencies] @@ -50,18 +55,17 @@ Repository = "https://github.com/QMCPACK/qmcpack" [tool.coverage.run] patch = ["subprocess"] parallel = true -omit = [ - "nexus/tests/*", - "nexus/examples/*", -] +omit = ["nexus/tests/*"] [tool.coverage.report] -omit = [ - "nexus/tests/*", - "nexus/examples/*", -] +omit = ["nexus/tests/*"] [tool.pytest.ini_options] #addopts = ["--cov=nexus", "--cov-report=xml"] +filterwarnings = [ + "ignore::UserWarning", + "ignore::DeprecationWarning:spglib.*", + "ignore:::.*.CifFile", +] testpaths = ["nexus/tests"] xfail_strict = true diff --git a/nexus/uv.lock b/nexus/uv.lock index dd39a77327..0fdb54d8e3 100644 --- a/nexus/uv.lock +++ b/nexus/uv.lock @@ -2,10 +2,126 @@ version = 1 revision = 3 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Default is the Coulomb interactions of the target particleset. - - - - - - - - - - - - - diff --git a/schema/numerics.xsd b/schema/numerics.xsd deleted file mode 100755 index f000661f90..0000000000 --- a/schema/numerics.xsd +++ /dev/null @@ -1,37 +0,0 @@ - - - - - Type representing a radial functor, generic function on a one-dimensional grid - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/schema/particleset.xsd b/schema/particleset.xsd deleted file mode 100755 index 4352992690..0000000000 --- a/schema/particleset.xsd +++ /dev/null @@ -1,108 +0,0 @@ - - - - - - - Generic attribute type of a class or object. - - - - - - Name of the attribute type. - - - - - - Data type of the attribType: stringArray, indexArray, posArray and scalarArray. - - - - - - - - - - - - - - - - True if the values are in the unit. An example is posArray which can be in the unit - of a supercell or Cartesian unit. - - - - - - - - - - - - - - - Species group - - - - - - - - - - - - - - - - - - - - - Define the unit cell of a simulation. - - - - - - - - Define a set of particles. Typically used to give an input configuration. UnitCell is optional. - - - - - Define the unit cell of a simulation. - - - - - - Add generic particle attributes. The number of data per attribute is defined by num of ParticleSetType. - - - - - - - - - The number of particles contained in a ParticleSet. If it is non-zero integer, - ohmms assumes that the input attributes (attribType) - contain the same number of data. - - - - - - diff --git a/schema/qmcbase.xsd b/schema/qmcbase.xsd deleted file mode 100755 index 25deea6b25..0000000000 --- a/schema/qmcbase.xsd +++ /dev/null @@ -1,111 +0,0 @@ - - - - - A generic named parameter - - - - - - ID of the parameter. - - - - - The name of the parameter. - - - - - - - - - - - Define a project. - - - - - - - - Project title - - - - - Project series number. - - - - - - - - - - - - - - - - - Define a hdf5 file - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Define an element of a spare matrix M(i,j) - - - - - - diff --git a/schema/qmcpack.xsd b/schema/qmcpack.xsd deleted file mode 100755 index 7579a8c0c2..0000000000 --- a/schema/qmcpack.xsd +++ /dev/null @@ -1,886 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - named parameter. The data type of the parameter can be any atomic - data, e.g., int, double, fixed-length vector. Any datatype which - implements io operators (<< and >> in C++) is valid. - - - - - - - ID of the parameter. - - - - - Reference to other parameter - - - - - - Name of the parameter in the application. The parameters are - extensively used to set the simulation parameters with default - values. The parammeters with the same names are accepted and the - last value is used. - - - - - - - - - - - generic attribute of an object which is a collection of atomic - components. For example, particleset consists of 1 to any number of - particles and each particle has attributes, e.g., position, id, - velocity etc. The particles that belong to a particleset have the - same number of attributes. - - - - - - - Name of the attribute type. - - - - - Data type of the attribType. - - - - - - - True if the values are in the unit. An example is posArray which - can be in the unit of a supercell or Cartesian unit. - - - - - - The size of this attribute. - - - - - - - - - Class to encapsulate array types. Attributes are used to define the - dimensionality and the datatype of the array. - - - - - - - - - - Type of the array elements. Intrisic data types of C++ and user - classes which implement the basic I/O operators, e.g. TinyVector - of a fixed dimension of any type. - - - - - - - The dimension of an array. The dimensions of a multi-dimensional - array are given by integers separated by commas. - - - - - - - Link to an external data source, e.g., the full path of a hdf5 - dataset. - - - - - - - - - - A group to which any number of components of an object belong. - - - - - - - Common properties of the elements in this group. The reserved - names of the parameters are charge, valencecharge, and mass. - - - - - - - Attributes of the elements of this group. The reserved names are - position, id, and ionid. - - - - - - - - - - - descriptins of the application including the version of an - application and special features of the application. - - - - - - - - - - - - - - Define a project. - - - - - - Title of the project. - - - - - - Serial number to manage multiple runs of a project. - - - - - - - - - random generator. - - - - - - - - - - - hdf5 file - - - - - - unit cell of a simulation. - - 1.0 - - 13.66536560e+00 0.0000000000e+00 0.0000000000e+00 - 0.0000000000e+00 13.66536560e+00 0.0000000000e+00 - 0.0000000000e+00 0.0000000000e+00 13.66536560e+00 - - p p p - 10 - - ]]> - - - - - - - - - - Define a set of particles. Typically used to give an input - configuration. UnitCell is optional. - - - - - - - Define the unit cell of a simulation. - - - - - - - Define distinct groups of the particles in this particleset. - - - - - - - Add generic particle attributes. The number of data per attribute - is defined by num of ParticleSetType. Reserved names are position, - id and ionid. - - - - - - - - - - The number of particles contained in a ParticleSet. If it is - non-zero integer, ohmms assumes that the input attributes - (attribType) contain the same number of data. - - - - - - - - Keyword/enumeration to describe a particleset. - - - - - - - Hamiltonian - - - - - - - - - - - - - - Operators that make up a Hamiltonian - - - - - - - - - - - - - - - Pseudopotential for a species - - - - - - - - Define a basisGroup for each channel. The number of basisGroupType - elements is related to the size of a bsis set. - - - - - - - - - - - - - - - - basisSet associated with an atom or any object identified a - coordinate. - - - - - - - - - - - - - - - - - Dirac determinant. - - - - - - - - - - - - - general basis set. - - - - - - - - - Slater determinant - - - - - - - - - - elementary scaling functor for Jastrow function - - - - - - - - - - - - Jastrow correlation function - - - - - - - - - - - - - - Set of Slater Determinants - - - - - - - - - - - - Many-body trial wave function - - - - - - Any number of correlation functions - - - - - - - - - - - - - - - - - - - - Generic one-dimensional function with respect to an origin - - - - - - - - - - One-dimensional grid - - - - - First value of the grid - - - - - Last value of the grid - - - - - Grid type - - - - - - Number of grid points where the data are defined. The valid range - of the indices depends on closed attribute. - - - - - - - If closed="yes", the data are defined on [ri,rf]. If closed="no", - on [ri,rf). - - - - - - - occuation number - - - - - - - - - Complex type defining a system for a QMC simulation. - - - - - - - Define a simulation cell for the particlesets within this - qmcsystem declaration. - - - - - - - - - - - - - - Common attributes for qmc drivers - - - - - A title of this qmc secton. - - - - - - - Update mode of a qmc driver. pbyp: particle-by-particle update - walker: walker-by-walker update - - - - - - - If yes, the section is appended to a preceding qmc section. - - - - - - - Attributes for umbrella sampling - - - - - - - - reference to a set of particleset, wavefunction and hamiltonian for - correlated sampling - - - - - The name of wavefunction. - - - - - The name of hamiltonian. - - - - - - QMC section - - - - - - - - - - - - - - - - - - - - - - - - - - - - A loop of QMC sections to execute multiple times with the same - simulation parameters. - - - - - - - - - Maximum number of iterations of this loop. The state, parameters - and execution orders are preserved within a loop. project/@series - is automatically increted whenever a loop is completed. - - - - - - - - root of qmc simulation - - - - - - - Describe a project. id and series are used to group the runs. - - - - - - - Comments on the application used for a run. - - - - - - - Set the seeds for the random number generators. Default is to - assign parallel random numbers based on the date and time of a - run. - - - - - - - Define a particleset. - - - - - Define a trial wavefunction. - - - - - Define a hamiltonian. - - - - - - A composite class which can have particlesets, wavefunction and - hamiltonian. - - - - - - - - - - - - - - Interface to include an external xml file. - - - - - - - - - - - Execute a qmc section. - - - - - - Execute the enclosed qmc sections multiple times. - - - - - - - - - - - Root of external xml documents to define a QMC system. In general, - tools generate a xml file which contains particlesets and - wavefunctions extracted from the outputs of DFT/QC packages. - - - - \ No newline at end of file diff --git a/schema/qmcpack_full.xsd b/schema/qmcpack_full.xsd deleted file mode 100755 index d4d4922fbe..0000000000 --- a/schema/qmcpack_full.xsd +++ /dev/null @@ -1,874 +0,0 @@ - - - - - - named parameter. The data type of the parameter can be any atomic data, e.g., int, double, fixed-length vector. Any datatype which implements io operators is valid. - - - - - - ID of the parameter. - - - - - Reference to other parameter - - - - - - The name of the parameter. - - - - - - - - - Generic attribute of an object which is a - collection of atomic components. For example, particleset consists of - 1 to any number of particles and each particle has attributes, e.g., - position, id, velocity etc. The particles that belong to a particleset - have the same number of attributes. - - - - - - - Name of the attribute type. - - - - - Data type of the attribType. - - - - - - - - - - - - - - - True if the values are in the unit. - An example is posArray which can be in the unit of a supercell - or Cartesian unit. - - - - - - - - - - - The size of this attribute. - - - - - - - - Class to encapsulate array types. Attributes are used to define the dimensionality and the datatype of the array. - - - - - - - - Type of the array elements. Intrisic data types of C++ and user classes which implement the basic I/O operators, e.g. TinyVector of a fixed dimension of any type. - - - - - The dimension of an array. The dimensions of a multi-dimensional array are given by integers separated by commas. - - - - - Link to an external data source, e.g., the full path of a hdf5 dataset. - - - - - - - - - A group to which any number of components of an object belong. - - - - - Common properties of the elements in this group. The reserved names of the parameters are charge, valencecharge, and mass. - - - - - Attributes of the elements of this group. The reserved names are position, id, and ionid. - - - - - - - - - - Describe the application including the version of an application and special features of the application. - - - - - - - - - - - - - Define a project - - - - - - - - - - - Define a hdf5 file - - - - - Define the unit cell of a simulation. - - - - - - - - Define a set of particles. Typically used to give an input configuration. UnitCell is optional. - - - - - Define the unit cell of a simulation. - - - - - Define distinct groups of the particles in this particleset. - - - - - Add generic particle attributes. The number of data per attribute is defined by num of ParticleSetType. Reserved names are position, id and ionid. - - - - - - - - - The number of particles contained in a ParticleSet. If it is non-zero integer, ohmms assumes that the input attributes (attribType) contain the same number of data. - - - - - - Keyword/enumeration to describe a particleset. - - - - - - - - - - - - - Hamiltonian - - - - - - - - - - - - - - - - - - - Operators that make up a Hamiltonian - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - jastrow functor - - - - - - - - - - - Jastrow correlation function - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - A many-body trial wave function - - - - - Any number of correlation functions - - - - - - - - - - - - - - - - - - Generic one-dimensional function with respect to an origin - - - - - - - - - One-dimensional grid - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - a complex type defining a system for a QMC simulation - - - - - - - - - - - - Common attributes for qmc drivers - - - - A title of this qmc secton. - - - - - - Update mode of a qmc driver. -pbyp: particle-by-particle update -walker: walker-by-walker update - - - - - - - - - - - If yes, the section is appended to a preceding qmc section. - - - - - - - - - - - - Attributes for umbrella sampling - - - - - - - - - - - - - - - - - - - - - reference to a set of particleset, wavefunction and hamiltonian for correlated sampling - - - - The name of wavefunction. - - - - - The name of hamiltonian. - - - - - - common parameters for qmcdrivers - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - QMC section - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - VMC section - - - - - - - - - - - DMC section - - - - - - - - - - - - - - - - RMC section - - - - - - - - - - - - Optimization secton - - - - - - - - if no, set the weight=1 - - - - - Minimum fraction of the walkers by correlated sampling - - - - - Cost function for energy minimization |E-E_T|^power - - - - - Additional correlation energy added to the target energy - - - - - - - - - - - - - - - - - - - - - - - - - - - Tolerance of a cost value - - - - - Tolerance of |g| - - - - - Tolerance of |g,cg| - - - - - Maximum number of steps - - - - - Displacement for the numerical gradient - - - - - Initial mixing of CG for a lineminimization; time step for annealing - - - - - Maxmimum number of line minimization - - - - - Friction coefficient for the damped dynamics - - - - - Fictitious mass for the damped dynamics - - - - - - - - - - - - - - - - - - - root of qmc simulation - - - - - - Describe a project. id and series are used to group the runs. - - - - - Comments on the application used for a run. - - - - - - Set the seeds for the random number generators. Default is to assign parallel random numbers based on the date and time of a run. - - - - - - Define a particleset. - - - - - Define a trial wavefunction. - - - - - Define a hamiltonian. - - - - - A composite class which can have particlesets, wavefunction and hamiltonian. - - - - - - - - - - - - Interface to include an external xml file. - - - - - - - - - - Execution qmc sections. - - - - - - - - - - - - - - - Maximum number of iterations of this loop. The state, parameters and execution orders are preserved within a loop. project/@series is automatically increted whenever a loop is completed. - - - - diff --git a/schema/qmcplusplus.xsd b/schema/qmcplusplus.xsd deleted file mode 100644 index bf4aab9cfd..0000000000 --- a/schema/qmcplusplus.xsd +++ /dev/null @@ -1,65 +0,0 @@ - - - - - - - - - - A QMC section - - - - - - - - - - - - - - - - - - - - - - - - Main node to perform QMC simulations - - - - - - - - - include an anyURI that contains qmcsystem - - - - - - - - - - - - - - - - - - - - - - diff --git a/schema/qmcsystem.xsd b/schema/qmcsystem.xsd deleted file mode 100755 index 691d1b06de..0000000000 --- a/schema/qmcsystem.xsd +++ /dev/null @@ -1,20 +0,0 @@ - - - - - - - - - - Define a QMC system - - - - - - - - - - diff --git a/schema/wavefunction.xsd b/schema/wavefunction.xsd deleted file mode 100755 index 011e4b3fc3..0000000000 --- a/schema/wavefunction.xsd +++ /dev/null @@ -1,196 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - Type representing a radial functor, generic function on an one-dimensional grid. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - jastrow functor - - - - - - - - - - Jastrow correlation function - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - A many-body trial wave function - - - - - Any number of correlation functions - - - - - - - diff --git a/src/AFQMC/Estimators/Observables/n2r.hpp b/src/AFQMC/Estimators/Observables/n2r.hpp index 8ee083a44e..e57162a0d5 100644 --- a/src/AFQMC/Estimators/Observables/n2r.hpp +++ b/src/AFQMC/Estimators/Observables/n2r.hpp @@ -272,8 +272,8 @@ class n2r : public AFQMCInfo auto&& T0N(T(T.extension(0), {i0, iN})); ma::product(Gu, Orb0N, T0N); using ma::batched_dot; - batched_dot('H', 'T', (iN - i0), NMO, ComplexType(1.0), ma::pointer_dispatch(Orb0N.origin()), Orb0N.stride(0), - ma::pointer_dispatch(T0N.origin()), T0N.stride(0), ComplexType(0.0), + batched_dot('H', 'T', (iN - i0), NMO, ComplexType(1.0), ma::pointer_dispatch(Orb0N.origin()), Orb0N.stride(), + ma::pointer_dispatch(T0N.origin()), T0N.stride(), ComplexType(0.0), ma::pointer_dispatch(Gr.origin()) + i0, 1); /* fill_n(Gr.origin(),dm_size,ComplexType(0.0,0.0)); @@ -300,8 +300,8 @@ class n2r : public AFQMCInfo { auto&& Gd = G[iw][1]; ma::product(Gd, Orb0N, T0N); - batched_dot('H', 'T', (iN - i0), NMO, ComplexType(1.0), ma::pointer_dispatch(Orb0N.origin()), Orb0N.stride(0), - ma::pointer_dispatch(T0N.origin()), T0N.stride(0), ComplexType(0.0), + batched_dot('H', 'T', (iN - i0), NMO, ComplexType(1.0), ma::pointer_dispatch(Orb0N.origin()), Orb0N.stride(), + ma::pointer_dispatch(T0N.origin()), T0N.stride(), ComplexType(0.0), ma::pointer_dispatch(Gr.origin()) + i0, 1); using std::copy_n; copy_n(ma::pointer_dispatch(Gr.origin()) + i0, (iN - i0), Gr_[1].origin()); diff --git a/src/AFQMC/HamiltonianOperations/KP3IndexFactorization_batched.hpp b/src/AFQMC/HamiltonianOperations/KP3IndexFactorization_batched.hpp index 9936ac8e98..377e68d898 100644 --- a/src/AFQMC/HamiltonianOperations/KP3IndexFactorization_batched.hpp +++ b/src/AFQMC/HamiltonianOperations/KP3IndexFactorization_batched.hpp @@ -529,12 +529,12 @@ class KP3IndexFactorization_batched if (getKr) { assert(get<0>(KEright->sizes()) == nwalk && get<1>(KEright->sizes()) == local_nCV); - assert(KEright->stride(0) == get<1>(KEright->sizes())); + assert(KEright->stride() == get<1>(KEright->sizes())); } if (getKl) { assert(get<0>(KEleft->sizes()) == nwalk && get<1>(KEleft->sizes()) == local_nCV); - assert(KEleft->stride(0) == get<1>(KEleft->sizes())); + assert(KEleft->stride() == get<1>(KEleft->sizes())); } } else if (getKr or getKl) @@ -724,7 +724,7 @@ class KP3IndexFactorization_batched copy_n(scl_factors.data(), scl_factors.size(), dev_scl_factors.origin()); using ma::batched_dot_wabn_wban; batched_dot_wabn_wban(scl_factors.size(), nwalk, nocc_max, nchol_max, dev_scl_factors.origin(), - T1.origin(), to_address(E[0].origin()) + 1, E.stride(0)); + T1.origin(), to_address(E[0].origin()) + 1, E.stride()); if (addEJ) { @@ -755,7 +755,7 @@ class KP3IndexFactorization_batched copy_n(scl_factors.data(), scl_factors.size(), dev_scl_factors.origin()); using ma::batched_dot_wabn_wban; batched_dot_wabn_wban(scl_factors.size(), nwalk, nocc_max, nchol_max, dev_scl_factors.origin(), T1.origin(), - to_address(E[0].origin()) + 1, E.stride(0)); + to_address(E[0].origin()) + 1, E.stride()); if (addEJ) { @@ -845,7 +845,7 @@ class KP3IndexFactorization_batched #if defined(MIXED_PRECISION) if(getKr) { assert(KEright->size(0) == nwalk && KEright->size(1) == local_nCV); - assert(KEright->stride(0) == KEright->size(1)); + assert(KEright->stride() == KEright->size(1)); } #else if(getKr) { @@ -861,12 +861,12 @@ class KP3IndexFactorization_batched #if defined(MIXED_PRECISION) if(getKl) { assert(KEleft->size(0) == nwalk && KEleft->size(1) == local_nCV); - assert(KEleft->stride(0) == KEleft->size(1)); + assert(KEleft->stride() == KEleft->size(1)); } #else if(getKl) { assert(KEleft->size(0) == nwalk && KEleft->size(1) == local_nCV); - assert(KEleft->stride(0) == KEleft->size(1)); + assert(KEleft->stride() == KEleft->size(1)); Klptr = make_device_ptr(KEleft->origin()); } else #endif diff --git a/src/AFQMC/HamiltonianOperations/KPTHCOps.hpp b/src/AFQMC/HamiltonianOperations/KPTHCOps.hpp index f6e16de357..548197a13c 100644 --- a/src/AFQMC/HamiltonianOperations/KPTHCOps.hpp +++ b/src/AFQMC/HamiltonianOperations/KPTHCOps.hpp @@ -363,7 +363,7 @@ class KPTHCOps if (getKr) { assert(KEright->size(0) == nwalk && KEright->size(1) == nGu); - assert(KEright->stride(0) == KEright->size(1)); + assert(KEright->stride() == KEright->size(1)); Krptr = to_address(KEright->origin()); } else @@ -374,7 +374,7 @@ class KPTHCOps if (getKl) { assert(KEleft->size(0) == nwalk && KEleft->size(1) == nGu); - assert(KEleft->stride(0) == KEleft->size(1)); + assert(KEleft->stride() == KEleft->size(1)); Klptr = to_address(KEleft->origin()); } else diff --git a/src/AFQMC/HamiltonianOperations/Real3IndexFactorization.hpp b/src/AFQMC/HamiltonianOperations/Real3IndexFactorization.hpp index 54171bd651..583db93004 100644 --- a/src/AFQMC/HamiltonianOperations/Real3IndexFactorization.hpp +++ b/src/AFQMC/HamiltonianOperations/Real3IndexFactorization.hpp @@ -255,19 +255,19 @@ class Real3IndexFactorization if (getKr) { assert(get<0>(KEright->sizes()) == nwalk && get<1>(KEright->sizes()) == local_nCV); - assert(KEright->stride(0) == get<1>(KEright->sizes())); + assert(KEright->stride() == get<1>(KEright->sizes())); } #if defined(MIXED_PRECISION) if (getKl) { assert(get<0>(KEleft->sizes()) == nwalk && get<1>(KEleft->sizes()) == local_nCV); - assert(KEleft->stride(0) == get<1>(KEleft->sizes())); + assert(KEleft->stride() == get<1>(KEleft->sizes())); } #else if (getKl) { assert(get<0>(KEleft->sizes()) == nwalk && get<1>(KEleft->sizes()) == local_nCV); - assert(KEleft->stride(0) == get<1>(KEleft->sizes())); + assert(KEleft->stride() == get<1>(KEleft->sizes())); Klptr = to_address(KEleft->origin()); } else diff --git a/src/AFQMC/HamiltonianOperations/Real3IndexFactorization_batched.hpp b/src/AFQMC/HamiltonianOperations/Real3IndexFactorization_batched.hpp index 8622f123ac..ea251200e7 100644 --- a/src/AFQMC/HamiltonianOperations/Real3IndexFactorization_batched.hpp +++ b/src/AFQMC/HamiltonianOperations/Real3IndexFactorization_batched.hpp @@ -244,19 +244,19 @@ class Real3IndexFactorization_batched if (getKr) { assert(KEright->size(0) == nwalk && KEright->size(1) == local_nCV); - assert(KEright->stride(0) == KEright->size(1)); + assert(KEright->stride() == KEright->size(1)); } #if defined(MIXED_PRECISION) if (getKl) { assert(KEleft->size(0) == nwalk && KEleft->size(1) == local_nCV); - assert(KEleft->stride(0) == KEleft->size(1)); + assert(KEleft->stride() == KEleft->size(1)); } #else if (getKl) { assert(KEleft->size(0) == nwalk && KEleft->size(1) == local_nCV); - assert(KEleft->stride(0) == KEleft->size(1)); + assert(KEleft->stride() == KEleft->size(1)); Klptr = make_device_ptr(KEleft->origin()); } else @@ -332,7 +332,7 @@ class Real3IndexFactorization_batched using ma::dot_wabn; dot_wabn(nwalk, nel[ispin], local_nCV, SPComplexType(-0.5 * scl), Twban.origin(), to_address(E[0].origin()) + 1, - E.stride(0)); + E.stride()); // for(int n=0, an=0; n(KEright->sizes()) == nwalk && get<1>(KEright->sizes()) == local_nCV); - assert(KEright->stride(0) == get<1>(KEright->sizes())); + assert(KEright->stride() == get<1>(KEright->sizes())); } if (getKl) { assert(get<0>(KEleft->sizes()) == nwalk && get<1>(KEleft->sizes()) == local_nCV); - assert(KEleft->stride(0) == get<1>(KEleft->sizes())); + assert(KEleft->stride() == get<1>(KEleft->sizes())); } } else if (getKr or getKl) @@ -343,7 +343,7 @@ class Real3IndexFactorization_batched_v2 using ma::dot_wanb; dot_wanb(nwalk, nel[ispin], nvecs, SPComplexType(-0.5 * scl), Twbna.origin(), to_address(E[0].origin()) + 1, - E.stride(0)); + E.stride()); if (addEJ) { diff --git a/src/AFQMC/HamiltonianOperations/THCOps.hpp b/src/AFQMC/HamiltonianOperations/THCOps.hpp index 0b7fc3e879..eff6d8e5ef 100644 --- a/src/AFQMC/HamiltonianOperations/THCOps.hpp +++ b/src/AFQMC/HamiltonianOperations/THCOps.hpp @@ -1153,10 +1153,10 @@ class THCOps // dispatch these through ma_blas_extensions!!! // Gwv = sum_a Twav Pva if (nu0 > 0) // calculate Guu from u={0,nu0} - Aijk_Bkj_Cik(nw, nelec[ispin], nu0, make_device_ptr(Tav.origin()), Tav.stride(1), Tav.stride(), + Aijk_Bkj_Cik(nw, nelec[ispin], nu0, make_device_ptr(Tav.origin()), get<1>(Tav.strides()), Tav.stride(), make_device_ptr(rotcPua[k].origin()), rotcPua[k].stride(), make_device_ptr(Guu.origin()), nv); if (nu0 + nu < nv) // calculate Guu from u={nu0+nu,nv} - Aijk_Bkj_Cik(nw, nelec[ispin], nv - nu0 - nu, make_device_ptr(Tav.origin()) + nu0 + nu, Tav.stride(1), + Aijk_Bkj_Cik(nw, nelec[ispin], nv - nu0 - nu, make_device_ptr(Tav.origin()) + nu0 + nu, get<1>(Tav.strides()), Tav.stride(), make_device_ptr(rotcPua[k][nu0 + nu].origin()), rotcPua[k].stride(), make_device_ptr(Guu.origin()) + nu0 + nu, nv); } diff --git a/src/AFQMC/Numerics/ma_lapack.hpp b/src/AFQMC/Numerics/ma_lapack.hpp index 8ee74043bd..db0320bfad 100644 --- a/src/AFQMC/Numerics/ma_lapack.hpp +++ b/src/AFQMC/Numerics/ma_lapack.hpp @@ -25,15 +25,15 @@ namespace ma { + using std::get; template int getrf_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(0) > 0); - assert(A.stride(1) == 1); + assert(A.stride() > 0); + assert(get<1>(A.strides()) == 1); - using std::get; int res; - getrf_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), res); + getrf_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(), res); return res; } @@ -41,12 +41,12 @@ template MultiArray2D&& getrf(MultiArray2D&& m, Array1D& pivot, Buffer&& WORK) { using std::get; - assert(m.stride(0) >= std::max(std::size_t(1), std::size_t(get<1>(m.sizes())))); - assert(m.stride(1) == 1); + assert(m.stride() >= std::max(std::size_t(1), std::size_t(get<1>(m.sizes())))); + assert(get<1>(m.strides()) == 1); assert(pivot.size() >= std::min(get<1>(m.sizes()), get<0>(m.sizes()) + 1)); int status = -1; - getrf(get<1>(m.sizes()), get<0>(m.sizes()), pointer_dispatch(m.origin()), m.stride(0), pointer_dispatch(pivot.data()), status, + getrf(get<1>(m.sizes()), get<0>(m.sizes()), pointer_dispatch(m.origin()), m.stride(), pointer_dispatch(pivot.data()), status, pointer_dispatch(WORK.data())); // assert(status==0); return std::forward(m); @@ -55,9 +55,9 @@ MultiArray2D&& getrf(MultiArray2D&& m, Array1D& pivot, Buffer&& WORK) template int getri_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(1) == 1); - using std::get; + assert(get<1>(A.strides()) == 1); + assert(get<0>(A.sizes()) == get<1>(A.sizes())); int lwork = -1; getri_bufferSize(A.size(), pointer_dispatch(A.origin()), A.stride(), lwork); @@ -67,8 +67,9 @@ int getri_optimal_workspace_size(MultiArray2D&& A) template MultiArray2D&& getri(MultiArray2D&& A, MultiArray1D const& IPIV, Buffer&& WORK) { - // assert(A.stride(0) > std::max(std::size_t(1), A.size(1))); - assert(A.stride(1) == 1); + using std::get; + // assert(A.stride() > std::max(std::size_t(1), A.size(1))); + assert(get<1>(A.strides()) == 1); assert(IPIV.size() >= size_t(A.size())); assert(WORK.size() >= std::max(std::size_t(1), size_t(A.size()))); @@ -82,12 +83,12 @@ MultiArray2D&& getri(MultiArray2D&& A, MultiArray1D const& IPIV, Buffer&& WORK) template int geqrf_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(0) > 0); - assert(A.stride(1) == 1); - using std::get; + assert(A.stride() > 0); + assert(get<1>(A.strides()) == 1); + int res; - geqrf_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), res); + geqrf_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(), res); return res; } @@ -96,14 +97,14 @@ MultiArray2D&& geqrf(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) { using std::get; // why was this here??? - //assert(A.stride(0) > std::max(std::size_t(1), A.size(0))); - assert(A.stride(1) == 1); - assert(TAU.stride(0) == 1); + //assert(A.stride() > std::max(std::size_t(1), A.size(0))); + assert(get<1>(A.strides()) == 1); + assert(TAU.stride() == 1); assert(TAU.size() >= std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes()))))); assert(WORK.size() >= std::max(std::size_t(1), size_t(A.size()))); int status = -1; - geqrf(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(TAU.origin()), + geqrf(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(), pointer_dispatch(TAU.origin()), pointer_dispatch(WORK.data()), WORK.size(), status); assert(status == 0); return std::forward(A); @@ -112,12 +113,12 @@ MultiArray2D&& geqrf(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) template int gelqf_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(0) > 0); - assert(A.stride(1) == 1); - using std::get; + assert(A.stride() > 0); + assert(get<1>(A.strides()) == 1); + int res; - gelqf_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), res); + gelqf_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(), res); return res; } @@ -125,15 +126,15 @@ template MultiArray2D&& gelqf(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) { using std::get; - assert(A.stride(1) > 0); - assert(A.stride(1) == 1); - assert(TAU.stride(0) == 1); + assert(get<1>(A.strides()) > 0); + assert(get<1>(A.strides()) == 1); + assert(TAU.stride() == 1); assert(TAU.size() >= std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes()))))); assert(WORK.size() >= std::max(std::size_t(1), size_t(get<1>(A.sizes())))); using std::get; int status = -1; - gelqf(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(TAU.data()), + gelqf(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(), pointer_dispatch(TAU.data()), pointer_dispatch(WORK.data()), WORK.size(), status); assert(status == 0); return std::forward(A); @@ -143,13 +144,13 @@ MultiArray2D&& gelqf(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) template int gqr_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(0) > 0); - assert(A.stride(1) == 1); - using std::get; + assert(A.stride() > 0); + assert(get<1>(A.strides()) == 1); + int res; gqr_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes())))), - pointer_dispatch(A.origin()), A.stride(0), res); + pointer_dispatch(A.origin()), A.stride(), res); return res; } @@ -157,14 +158,14 @@ template MultiArray2D&& gqr(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) { using std::get; - assert(A.stride(1) == 1); - assert(TAU.stride(0) == 1); + assert(get<1>(A.strides()) == 1); + assert(TAU.stride() == 1); assert(TAU.size() >= std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes()))))); assert(WORK.size() >= std::max(std::size_t(1), size_t(A.size()))); int status = -1; gqr(get<1>(A.sizes()), get<0>(A.sizes()), std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes())))), - pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(TAU.origin()), pointer_dispatch(WORK.data()), + pointer_dispatch(A.origin()), A.stride(), pointer_dispatch(TAU.origin()), pointer_dispatch(WORK.data()), WORK.size(), status); assert(status == 0); return std::forward(A); @@ -173,13 +174,13 @@ MultiArray2D&& gqr(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) template int glq_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(0) > 0); - assert(A.stride(1) == 1); - using std::get; + assert(A.stride() > 0); + assert(get<1>(A.strides()) == 1); + int res; glq_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes())))), - pointer_dispatch(A.origin()), A.stride(0), res); + pointer_dispatch(A.origin()), A.stride(), res); return res; } @@ -188,14 +189,14 @@ MultiArray2D&& glq(MultiArray2D&& A, Array1D&& TAU, Buffer&& WORK) { using std::get; - assert(A.stride(1) == 1); - assert(TAU.stride(0) == 1); + assert(get<1>(A.strides()) == 1); + assert(TAU.stride() == 1); assert(TAU.size() >= std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes()))))); assert(WORK.size() >= std::max(std::size_t(1), size_t(get<1>(A.sizes())))); int status = -1; glq(get<1>(A.sizes()), get<0>(A.sizes()), std::max(std::size_t(1), size_t(std::min(get<0>(A.sizes()), get<1>(A.sizes())))), - pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(TAU.data()), pointer_dispatch(WORK.data()), + pointer_dispatch(A.origin()), A.stride(), pointer_dispatch(TAU.data()), pointer_dispatch(WORK.data()), WORK.size(), status); assert(status == 0); return std::forward(A); @@ -206,7 +207,7 @@ MultiArray2D&& potrf(MultiArray2D&& A) { assert(std::get<0>(A.sizes()) == std::get<1>(A.sizes())); int INFO; - potrf('U', A.size(), pointer_dispatch(A.origin()), A.stride(0), INFO); + potrf('U', A.size(), pointer_dispatch(A.origin()), A.stride(), INFO); if (INFO != 0) throw std::runtime_error(" error in ma::potrf: Error code != 0"); } @@ -214,10 +215,10 @@ MultiArray2D&& potrf(MultiArray2D&& A) template int gesvd_optimal_workspace_size(MultiArray2D&& A) { - assert(A.stride(0) > 0); - assert(A.stride(1) == 1); - using std::get; + assert(A.stride() > 0); + assert(get<1>(A.strides()) == 1); + int res; gesvd_bufferSize(get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), res); return res; @@ -233,18 +234,18 @@ MultiArray2D&& gesvd(char jobU, Buffer&& WORK, RBuffer&& RWORK) { - assert(A.stride(1) > 0); - assert(A.stride(1) == 1); - using std::get; + assert(get<1>(A.strides()) > 0); + assert(get<1>(A.strides()) == 1); + // in C: A = U * S * VT // in F: At = (U * S * VT)t = VTt * S * Ut // so I need to switch U <--> VT when calling fortran interface int status = -1; - gesvd(jobVT, jobU, get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(0), pointer_dispatch(S.origin()), - pointer_dispatch(VT.origin()), VT.stride(0), // !!! - pointer_dispatch(U.origin()), U.stride(0), // !!! + gesvd(jobVT, jobU, get<1>(A.sizes()), get<0>(A.sizes()), pointer_dispatch(A.origin()), A.stride(), pointer_dispatch(S.origin()), + pointer_dispatch(VT.origin()), VT.stride(), // !!! + pointer_dispatch(U.origin()), U.stride(), // !!! pointer_dispatch(WORK.data()), WORK.size(), pointer_dispatch(RWORK.origin()), status); assert(status == 0); return std::forward(A); @@ -263,7 +264,7 @@ std::pair symEig(MultiArray2D const& A) using std::get; assert(A.size() == get<1>(A.sizes())); - assert(A.stride(1) == 1); + assert(get<1>(A.strides()) == 1); assert(A.size() > 0); int N = A.size(); int LDA = A.stride(); @@ -338,10 +339,10 @@ std::pair symEigSelect(MultiArray2DA& A, int neig) using std::get; assert(get<0>(A.sizes()) == get<1>(A.sizes())); - assert(A.stride(1) == 1); + assert(get<1>(A.strides()) == 1); assert(get<0>(A.sizes()) > 0); int N = get<0>(A.sizes()); - int LDA = A.stride(0); + int LDA = A.stride(); MultiArray1D eigVal(extensions{neig}); MultiArray2D eigVec({neig, N}); @@ -420,13 +421,13 @@ std::pair genEigSelect(MultiArray2DA& A, MultiArray2 assert(get<0>(A.sizes()) == get<1>(A.sizes())); assert(get<0>(A.sizes()) == get<0>(S.sizes())); assert(get<0>(S.sizes()) == get<1>(S.sizes())); - assert(A.stride(1) == 1); + assert(get<1>(A.strides()) == 1); assert(get<0>(A.sizes()) > 0); - assert(S.stride(1) == 1); + assert(get<1>(S.strides()) == 1); assert(get<0>(S.sizes()) > 0); int N = get<0>(A.sizes()); - int LDA = A.stride(0); - int LDS = S.stride(0); + int LDA = A.stride(); + int LDS = S.stride(); MultiArray1D eigVal(extensions{neig}); MultiArray2D eigVec({neig, N}); diff --git a/src/AFQMC/Numerics/ma_operations.hpp b/src/AFQMC/Numerics/ma_operations.hpp index a0f2a83a30..7f562edf14 100644 --- a/src/AFQMC/Numerics/ma_operations.hpp +++ b/src/AFQMC/Numerics/ma_operations.hpp @@ -247,6 +247,7 @@ template< > MultiArray2DC&& product(T alpha, SparseMatrixA const& A, MultiArray2DB const& B, T beta, MultiArray2DC&& C) { + using std::get; using elementA = std::remove_cv_t; using elementB = std::remove_cv_t; using elementC = typename std::decay::type::element; @@ -256,10 +257,9 @@ MultiArray2DC&& product(T alpha, SparseMatrixA const& A, MultiArray2DB const& B, assert(op_tag::value == 'N' || op_tag::value == 'T' || op_tag::value == 'C' || op_tag::value == 'H'); assert(op_tag::value == 'N'); - assert(arg(B).stride(1) == 1); - assert(std::forward(C).stride(1) == 1); + assert(get<1>(arg(B).strides()) == 1); + assert(get<1>(std::forward(C).strides()) == 1); - using std::get; if (op_tag::value == 'N') { assert(arg(A).size() == std::forward(C).size()); @@ -651,7 +651,7 @@ void invert_withSVD(MultiArray2D&& m, MultiArray1DS&& S, MultiArray2DU&& U, Mult pointer_dispatch(S.origin()), detvalue); // VT = VT * inv(S), which works since S is diagonal and real term_by_term_matrix_vector(TOp_DIV,1,VT.size(0),VT.size(1),pointer_dispatch(VT.origin()), - VT.stride(0),pointer_dispatch(S.origin()),1); + VT.stride(),pointer_dispatch(S.origin()),1); product(H(VT),H(U),std::forward(m)); } */ diff --git a/src/AFQMC/Numerics/tests/test_batched_operations.cpp b/src/AFQMC/Numerics/tests/test_batched_operations.cpp index a696dd903f..5fed69c22f 100644 --- a/src/AFQMC/Numerics/tests/test_batched_operations.cpp +++ b/src/AFQMC/Numerics/tests/test_batched_operations.cpp @@ -299,7 +299,7 @@ TEST_CASE("Aijk_Bkj_Cik", "[Numerics][batched_operations]") // C = alpha * numpy.einsum('wnu,nu->uw', A, B) using ma::Aijk_Bkj_Cik; using std::get; - Aijk_Bkj_Cik(ni, nj, nk, A.origin(), get<1>(A.sizes()), A.stride(0), B.origin(), B.stride(0), C.origin(), C.stride(0)); + Aijk_Bkj_Cik(ni, nj, nk, A.origin(), get<1>(A.sizes()), A.stride(), B.origin(), B.stride(), C.origin(), C.stride()); Tensor2D ref({ni, nk}, 4.0, alloc); ref[0][0] = 2.0; ref[1][0] = 2.0; @@ -335,7 +335,7 @@ TEST_CASE("element_wise_Aij_Bjk_Ckij", "[Numerics][batched_operations]") Tensor2D B({nj, nk}, 2.0, alloc); Tensor3D C({nk, ni, nj}, 0.0, alloc); using std::get; - element_wise_Aij_Bjk_Ckij('N', ni, nj, nk, A.origin(), A.stride(0), B.origin(), B.stride(0), C.origin(), get<1>(C.sizes()), + element_wise_Aij_Bjk_Ckij('N', ni, nj, nk, A.origin(), A.stride(), B.origin(), B.stride(), C.origin(), get<1>(C.sizes()), get<2>(C.sizes())); Tensor3D ref({nk, ni, nj}, 6.0, alloc); verify_approx(C, ref); @@ -346,7 +346,7 @@ TEST_CASE("element_wise_Aij_Bjk_Ckij", "[Numerics][batched_operations]") Tensor3D C({nk, ni, nj}, 0.0, alloc); using std::get; - element_wise_Aij_Bjk_Ckij('C', ni, nj, nk, A.origin(), A.stride(0), B.origin(), B.stride(0), C.origin(), get<1>(C.sizes()), + element_wise_Aij_Bjk_Ckij('C', ni, nj, nk, A.origin(), A.stride(), B.origin(), B.stride(), C.origin(), get<1>(C.sizes()), get<2>(C.sizes())); Tensor3D ref({nk, ni, nj}, ComplexType(-6.0, 3.0), alloc); verify_approx(C, ref); @@ -367,8 +367,8 @@ void test_Aij_Bjk_Ckji() Tensor3D C({nk, nj, ni}, 0.0, alloc_b); using std::get; - element_wise_Aij_Bjk_Ckji(ni, nj, nk, A.origin(), A.stride(0), B.origin(), B.stride(0), C.origin(), get<2>(C.sizes()), - C.stride(0)); + element_wise_Aij_Bjk_Ckji(ni, nj, nk, A.origin(), A.stride(), B.origin(), B.stride(), C.origin(), get<2>(C.sizes()), + C.stride()); Tensor3D ref({nk, nj, ni}, T2(-3.0, -6.0), alloc_b); verify_approx(C, ref); } diff --git a/src/AFQMC/Propagators/generate1BodyPropagator.hpp b/src/AFQMC/Propagators/generate1BodyPropagator.hpp index ec0035f79f..46d821efcb 100644 --- a/src/AFQMC/Propagators/generate1BodyPropagator.hpp +++ b/src/AFQMC/Propagators/generate1BodyPropagator.hpp @@ -48,7 +48,7 @@ P_Type generate1BodyPropagator(TaskGroup_& TG, using std::get; assert(H1.dimensionality == 2); assert(get<0>(H1.sizes()) == get<1>(H1.sizes())); - assert(H1.stride(1) == 1); + assert(get<1>(H1.strides()) == 1); int NMO = H1.size(); if (TG.TG_local().root()) { @@ -87,10 +87,10 @@ P_Type generate1BodyPropagator(TaskGroup_& TG, using std::get; assert(H1.dimensionality == 2); assert(get<0>(H1.sizes()) == get<1>(H1.sizes())); - assert(H1.stride(1) == 1); + assert(get<1>(H1.strides()) == 1); assert(H1ext.dimensionality == 2); assert(get<0>(H1ext.sizes()) == get<1>(H1ext.sizes())); - assert(H1ext.stride(1) == 1); + assert(get<1>(H1ext.strides()) == 1); assert(get<0>(H1.sizes()) == get<1>(H1ext.sizes())); int NMO = H1.size(); if (TG.TG_local().root()) diff --git a/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_base.hpp b/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_base.hpp index 3a1ff67c61..d5c32d1e6c 100644 --- a/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_base.hpp +++ b/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_base.hpp @@ -307,10 +307,10 @@ class SlaterDetOperations_base ma::geqrf(AT, TAU, WORK); using ma::determinant_from_geqrf; using ma::scale_columns; - T res = determinant_from_geqrf(get<0>(AT.sizes()), AT.origin(), AT.stride(0), scl.origin(), LogOverlapFactor); + T res = determinant_from_geqrf(get<0>(AT.sizes()), AT.origin(), AT.stride(), scl.origin(), LogOverlapFactor); ma::gqr(AT, TAU, WORK); ma::transpose(AT, A); - scale_columns(get<0>(A.sizes()), get<1>(A.sizes()), A.origin(), A.stride(0), scl.origin()); + scale_columns(get<0>(A.sizes()), get<1>(A.sizes()), A.origin(), A.stride(), scl.origin()); #else int NMO = A.size(); TVector TAU(iextensions<1u>{NMO}, buffer_manager.get_generator().template get_allocator()); diff --git a/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_serial.hpp b/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_serial.hpp index a08f6fd5e3..92f610e19b 100644 --- a/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_serial.hpp +++ b/src/AFQMC/SlaterDeterminantOperations/SlaterDetOperations_serial.hpp @@ -353,7 +353,7 @@ class SlaterDetOperations_serial : public SlaterDetOperations_base(S.sizes()) == get<1>(T2.sizes())); assert(get<2>(S.sizes()) == get<2>(T2.sizes())); // for now limit to continuous - assert(S.stride(0) == get<1>(S.sizes()) * get<2>(S.sizes())); - assert(T1.stride(0) == get<1>(T1.sizes()) * get<2>(T1.sizes())); - assert(T2.stride(0) == get<1>(T2.sizes()) * get<2>(T2.sizes())); - assert(S.stride(1) == get<2>(S.sizes())); - assert(T1.stride(1) == get<2>(T1.sizes())); - assert(T2.stride(1) == get<2>(T2.sizes())); - assert(S.stride(2) == 1); - assert(T1.stride(2) == 1); - assert(T2.stride(2) == 1); + assert(S.stride() == get<1>(S.sizes()) * get<2>(S.sizes())); + assert(T1.stride() == get<1>(T1.sizes()) * get<2>(T1.sizes())); + assert(T2.stride() == get<1>(T2.sizes()) * get<2>(T2.sizes())); + assert(get<1>(S.strides()) == get<2>(S.sizes())); + assert(get<1>(T1.strides()) == get<2>(T1.sizes())); + assert(get<1>(T2.strides()) == get<2>(T2.sizes())); + assert(get<2>(S.strides()) == 1); + assert(get<2>(T1.strides()) == 1); + assert(get<2>(T2.strides()) == 1); using ComplexType = typename std::decay::type::element; ComplexType zero(0.); @@ -213,15 +213,15 @@ inline void apply_expM_noncollinear(const MatA& V, MatB&& S, MatC& T1, MatC& T2, assert(get<1>(S.sizes()) == get<1>(T2.sizes())); assert(get<2>(S.sizes()) == get<2>(T2.sizes())); // for now limit to continuous - assert(S.stride(0) == get<1>(S.sizes()) * get<2>(S.sizes())); - assert(T1.stride(0) == get<1>(T1.sizes()) * get<2>(T1.sizes())); - assert(T2.stride(0) == get<1>(T2.sizes()) * get<2>(T2.sizes())); - assert(S.stride(1) == get<2>(S.sizes())); - assert(T1.stride(1) == get<2>(T1.sizes())); - assert(T2.stride(1) == get<2>(T2.sizes())); - assert(S.stride(2) == 1); - assert(T1.stride(2) == 1); - assert(T2.stride(2) == 1); + assert(S.stride() == get<1>(S.sizes()) * get<2>(S.sizes())); + assert(T1.stride() == get<1>(T1.sizes()) * get<2>(T1.sizes())); + assert(T2.stride() == get<1>(T2.sizes()) * get<2>(T2.sizes())); + assert(get<1>(S.strides()) == get<2>(S.sizes())); + assert(get<1>(T1.strides()) == get<2>(T1.sizes())); + assert(get<1>(T2.strides()) == get<2>(T2.sizes())); + assert(get<2>(S.strides()) == 1); + assert(get<2>(T1.strides()) == 1); + assert(get<2>(T2.strides()) == 1); using ComplexType = typename std::decay::type::element; ComplexType zero(0.); @@ -235,7 +235,7 @@ inline void apply_expM_noncollinear(const MatA& V, MatB&& S, MatC& T1, MatC& T2, using pointerC = typename std::decay::type::element_ptr; int nbatch = S.size(); - int ldv = V.stride(1); + int ldv = get<1>(V.strides()); int M = get<2>(T2.sizes()); int N = get<1>(T2.sizes()); int K = get<1>(T1.sizes()); @@ -268,8 +268,8 @@ inline void apply_expM_noncollinear(const MatA& V, MatB&& S, MatC& T1, MatC& T2, ComplexType fact = im * static_cast(1.0 / static_cast(n)); using ma::gemmBatched; // careful with fortran ordering - gemmBatched('N', TA, M, N, K, fact, pT1i->data(), (*pT1).stride(1), Vi.data(), ldv, zero, pT2i->data(), - (*pT2).stride(1), nbatch); + gemmBatched('N', TA, M, N, K, fact, pT1i->data(), get<1>((*pT1).strides()), Vi.data(), ldv, zero, pT2i->data(), + get<1>((*pT2).strides()), nbatch); using ma::axpy; axpy(S.num_elements(), ComplexType(1.0), (*pT2).origin(), 1, S.origin(), 1); std::swap(pT1, pT2); diff --git a/src/AFQMC/SlaterDeterminantOperations/mixed_density_matrix.hpp b/src/AFQMC/SlaterDeterminantOperations/mixed_density_matrix.hpp index d987951d33..eae1c2d4fd 100644 --- a/src/AFQMC/SlaterDeterminantOperations/mixed_density_matrix.hpp +++ b/src/AFQMC/SlaterDeterminantOperations/mixed_density_matrix.hpp @@ -431,7 +431,7 @@ Tp MixedDensityMatrix_noHerm_wSVD(const MatA& A, // get determinant, since you can't get the phase trivially from SVD Tp ovlp = ma::determinant(U, IWORK, WORK, LogOverlapFactor); // ma::geqrf(U,VT[0],WORK); - // determinant_from_geqrf(N,U.origin(),U.stride(0),VT[1].origin(),LogOverlapFactor,ovlp); + // determinant_from_geqrf(N,U.origin(),U.stride(),VT[1].origin(),LogOverlapFactor,ovlp); // if you want the correct phase of the determinant // ma::gqr(U,S.sliced(0,N),WORK); // ComplexType ovQ = ma::determinant(U,IWORK,WORK,0.0); @@ -463,7 +463,7 @@ Tp MixedDensityMatrix_noHerm_wSVD(const MatA& A, // VT = VT * inv(S), which works since S is diagonal and real - term_by_term_matrix_vector(ma::TOp_DIV, 0, get<0>(VT.sizes()), get<1>(VT.sizes()), ma::pointer_dispatch(VT.origin()), VT.stride(0), + term_by_term_matrix_vector(ma::TOp_DIV, 0, get<0>(VT.sizes()), get<1>(VT.sizes()), ma::pointer_dispatch(VT.origin()), VT.stride(), ma::pointer_dispatch(S.origin()), 1); // BV = H(VT) * H(U) @@ -483,7 +483,7 @@ Tp MixedDensityMatrix_noHerm_wSVD(const MatA& A, ma::product(B, H(VT), BV); // BV = BV * inv(S), which works since S is diagonal and real - term_by_term_matrix_vector(ma::TOp_DIV, 1, get<0>(BV.sizes()), get<1>(BV.sizes()), ma::pointer_dispatch(BV.origin()), BV.stride(0), + term_by_term_matrix_vector(ma::TOp_DIV, 1, get<0>(BV.sizes()), get<1>(BV.sizes()), ma::pointer_dispatch(BV.origin()), BV.stride(), ma::pointer_dispatch(S.origin()), 1); // UA = H(U) * H(A) @@ -1036,14 +1036,14 @@ void MixedDensityMatrix(std::vector& hermA, assert(get<2>(TNM3D.sizes()) == NMO); } assert(IWORK.num_elements() >= nbatch * (NEL + 1)); - assert(TNN3D.stride(1) == NEL); // needed by getriBatched + assert(get<1>(TNN3D.strides()) == NEL); // needed by getriBatched using element = typename std::decay::type::element; using pointer = typename std::decay::type::element_ptr; - int ldw = (*Bi[0]).stride(0); - int ldN = TNN3D.stride(1); - int ldC = C.stride(1); + int ldw = (*Bi[0]).stride(); + int ldN = get<1>(TNN3D.strides()); + int ldC = get<1>(C.strides()); std::vector Carray; std::vector Warray; std::vector NNarray; @@ -1080,7 +1080,7 @@ void MixedDensityMatrix(std::vector& hermA, ma::pointer_dispatch(IWORK.origin()) + nbatch * NEL, nbatch); using ma::strided_determinant_from_getrf; - strided_determinant_from_getrf(NEL, ma::pointer_dispatch(Carray[0]), ldC, C.stride(0), + strided_determinant_from_getrf(NEL, ma::pointer_dispatch(Carray[0]), ldC, C.stride(), ma::pointer_dispatch(IWORK.origin()), NEL, LogOverlapFactor, to_address(ovlp.origin()), nbatch); @@ -1097,7 +1097,7 @@ void MixedDensityMatrix(std::vector& hermA, { if (herm) { - int ldM = TNM3D.stride(1); + int ldM = get<1>(TNM3D.strides()); std::vector NMarray; std::vector TNMi; NMarray.reserve(nbatch); @@ -1128,7 +1128,7 @@ void MixedDensityMatrix(std::vector& hermA, for (int b = 0; b < nbatch; ++b) ma::product(TNN3D[b], H(*hermA[b]), TNM3D[b]); - int ldM = TNM3D.stride(1); + int ldM = get<1>(TNM3D.strides()); std::vector NMarray; NMarray.reserve(nbatch); for (int i = 0; i < nbatch; i++) @@ -1196,10 +1196,10 @@ void DensityMatrices(std::vector const& Left, using pointer = typename pointedType::element_ptr; - int ldR = (*Right[0]).stride(0); - int ldL = (*Left[0]).stride(0); - int ldN = TNN3D.stride(1); - int ldG = (*G[0]).stride(0); + int ldR = (*Right[0]).stride(); + int ldL = (*Left[0]).stride(); + int ldN = get<1>(TNN3D.strides()); + int ldG = (*G[0]).stride(); std::vector Garray; std::vector Rarray; std::vector Larray; @@ -1210,8 +1210,8 @@ void DensityMatrices(std::vector const& Left, NNarray.reserve(nbatch); for (int i = 0; i < nbatch; i++) { - assert((*Right[i]).stride(0) == ldR); - assert((*Left[i]).stride(0) == ldL); + assert((*Right[i]).stride() == ldR); + assert((*Left[i]).stride() == ldL); NNarray.emplace_back(TNN3D[i].origin()); Garray.emplace_back((*G[i]).origin()); Rarray.emplace_back((*Right[i]).origin()); @@ -1246,7 +1246,7 @@ void DensityMatrices(std::vector const& Left, } else { - int ldM = TNM3D.stride(1); + int ldM = get<1>(TNM3D.strides()); std::vector NMarray; NMarray.reserve(nbatch); for (int i = 0; i < nbatch; i++) @@ -1312,8 +1312,8 @@ void Overlap(std::vector& hermA, using pointer = typename std::decay::type::element_ptr; - int ldw = (*Bi[0]).stride(0); - int ldN = TNN3D.stride(1); + int ldw = (*Bi[0]).stride(); + int ldN = get<1>(TNN3D.strides()); std::vector Warray; std::vector NNarray; std::vector Ci; @@ -1342,7 +1342,7 @@ void Overlap(std::vector& hermA, getrfBatched(NEL, NNarray.data(), ldN, IWORK.origin(), IWORK.origin() + nbatch * NEL, nbatch); using ma::strided_determinant_from_getrf; - strided_determinant_from_getrf(NEL, NNarray[0], ldN, TNN3D.stride(0), IWORK.origin(), NEL, LogOverlapFactor, + strided_determinant_from_getrf(NEL, NNarray[0], ldN, TNN3D.stride(), IWORK.origin(), NEL, LogOverlapFactor, to_address(ovlp.origin()), nbatch); } diff --git a/src/AFQMC/SlaterDeterminantOperations/rotate.hpp b/src/AFQMC/SlaterDeterminantOperations/rotate.hpp index 3e6fa9c90e..943b8b0e3e 100644 --- a/src/AFQMC/SlaterDeterminantOperations/rotate.hpp +++ b/src/AFQMC/SlaterDeterminantOperations/rotate.hpp @@ -644,7 +644,7 @@ void getLank(MultiArray2DA&& Aai, assert(get<0>(buff.sizes()) >= npol * nk); assert(get<1>(buff.sizes()) >= nchol); if (noncollinear) - assert(Aai.stride(0) == get<1>(Aai.sizes())); // make sure it is contiguous + assert(Aai.stride() == get<1>(Aai.sizes())); // make sure it is contiguous using elementA = typename std::decay::type::element; using element = typename std::decay::type::element; @@ -692,7 +692,7 @@ void getLank_from_Lkin(MultiArray2DA&& Aai, assert(get<2>(Lank.sizes()) == nk * npol); assert(buff.num_elements() >= na * npol * nchol); if (noncollinear) - assert(Aai.stride(0) == get<1>(Aai.sizes())); // make sure it is contiguous + assert(Aai.stride() == get<1>(Aai.sizes())); // make sure it is contiguous using Type = typename std::decay::type::element; using elementA = typename std::decay::type::element; @@ -743,7 +743,7 @@ void getLakn_Lank(MultiArray2DA&& Aai, assert(get<2>(Lank.sizes()) == npol * nmo); if (noncollinear) - assert(Aai.stride(0) == get<1>(Aai.sizes())); // make sure it is contiguous + assert(Aai.stride() == get<1>(Aai.sizes())); // make sure it is contiguous using elmA = typename std::decay::type::element; using elmB = typename std::decay::type::element; @@ -787,7 +787,7 @@ void getLakn_Lank_from_Lkin(MultiArray2DA&& Aai, assert(get<2>(Lank.sizes()) == npol * nmo); if (noncollinear) - assert(Aai.stride(0) == get<1>(Aai.sizes())); // make sure it is contiguous + assert(Aai.stride() == get<1>(Aai.sizes())); // make sure it is contiguous assert(buff.num_elements() >= na * npol * nchol); diff --git a/src/AFQMC/SlaterDeterminantOperations/tests/test_sdet_ops.cpp b/src/AFQMC/SlaterDeterminantOperations/tests/test_sdet_ops.cpp index b3fe234172..4c6704dbf1 100644 --- a/src/AFQMC/SlaterDeterminantOperations/tests/test_sdet_ops.cpp +++ b/src/AFQMC/SlaterDeterminantOperations/tests/test_sdet_ops.cpp @@ -456,32 +456,32 @@ void SDetOps_complex_serial(Allocator alloc, BufferManager b) /**** Density Matrices *****/ vector v_ref = {1.17573619385025996 - 0.01580426445014660i, -0.25295981756593167 + 0.28594469607401085i, - -0.07724502823533341 - 0.09687959052155870i, 0.30512858581808422 - 0.04506898328729603i, + -0.07724502823533341 - 0.09687959052155870i, 0.30512858581808422 - 0.04506898328729603i, - 0.17912592806889663 + 0.08374315906672802i, 0.59381451118048767 + 0.13438888951771200i, - -0.02021475320201610 - 0.13737561982083193i, 0.32095003919745313 + 0.12832750636154097i, + 0.17912592806889663 + 0.08374315906672802i, 0.59381451118048767 + 0.13438888951771200i, + -0.02021475320201610 - 0.13737561982083193i, 0.32095003919745313 + 0.12832750636154097i, - -0.04919549564646425 + 0.05402065222741825i, -0.00286990878355775 - 0.15806420733175885i, - 1.05069081188635494 + 0.00793429988912356i, -0.08048239150997794 + 0.09917405634760490i, + -0.04919549564646425 + 0.05402065222741825i, -0.00286990878355775 - 0.15806420733175885i, + 1.05069081188635494 + 0.00793429988912356i, -0.08048239150997794 + 0.09917405634760490i, - -0.46434598219794548 - 0.09896890422706731i, 0.87746748807670427 - 0.53417787485950319i, - 0.12162735438647077 + 0.31042401735800573i, 0.17975848308289613 - 0.12651892495668898i}; + -0.46434598219794548 - 0.09896890422706731i, 0.87746748807670427 - 0.53417787485950319i, + 0.12162735438647077 + 0.31042401735800573i, 0.17975848308289613 - 0.12651892495668898i}; vector vc_ref = {-0.8721879971495297 + 0.6787593377585239i, 0.3244278932250768 - 1.8083537898275881i, - 0.6130713546530860 + 0.0399736955598931i, 0.0132562806444336 - 0.2882495766584950i, + 0.6130713546530860 + 0.0399736955598931i, 0.0132562806444336 - 0.2882495766584950i, - 0.8853626557603183 + 0.0978868569224204i, -0.0598704127345155 - 0.0470889603064014i, - -0.7392693424168300 - 0.0715317395994149i, 0.3721269544963505 - 0.1797896522886788i, + 0.8853626557603183 + 0.0978868569224204i, -0.0598704127345155 - 0.0470889603064014i, + -0.7392693424168300 - 0.0715317395994149i, 0.3721269544963505 - 0.1797896522886788i, - -0.0567190307022984 - 0.3114847157576828i, -0.1290126440468128 + 0.6815705660308808i, - 0.3787012855335005 + 0.0039188686237135i, -0.2005543456941538 + 0.2100886953142371i}; + -0.0567190307022984 - 0.3114847157576828i, -0.1290126440468128 + 0.6815705660308808i, + 0.3787012855335005 + 0.0039188686237135i, -0.2005543456941538 + 0.2100886953142371i}; vector v_ref_2 = {0.7361983496013835 - 0.0956505507662245i, 0.6467449689807925 + 0.2297471806893873i, - 0.0189270005620390 - 0.1727975708935829i, + 0.0189270005620390 - 0.1727975708935829i, - 0.2986893588843604 - 0.0099955730815030i, 0.2696068479051557 + 0.0292039710860386i, - 0.0497734835066391 + 0.1783200397050796i, + 0.2986893588843604 - 0.0099955730815030i, 0.2696068479051557 + 0.0292039710860386i, + 0.0497734835066391 + 0.1783200397050796i, - 0.1020030246826092 + 0.0344707468383766i, -0.2500340021988402 - 0.0826863644855427i, - 0.9941948024934623 + 0.0664465796801866i}; + 0.1020030246826092 + 0.0344707468383766i, -0.2500340021988402 - 0.0826863644855427i, + 0.9941948024934623 + 0.0664465796801866i}; vector vc_ref_2 = {-0.489369975192701 + 0.103038673040713i, -0.858850485405126 - 0.275734238124941i, 1.219791948842170 + 0.118626922447301i, 0.486337033653898 - 0.098631569047656i, 0.595497821653010 + 0.185288949671560i, -0.455373025165330 - 0.129360996228044i}; @@ -630,8 +630,6 @@ void SDetOps_complex_serial(Allocator alloc, BufferManager b) TEST_CASE("SDetOps_complex_mpi3", "[sdet_ops]") { - Communicate* c = OHMMS::Controller; - using boost::mpi3::shared_communicator; auto world = boost::mpi3::environment::get_world_instance(); shared_communicator node = world.split_shared(world.rank()); @@ -713,32 +711,32 @@ TEST_CASE("SDetOps_complex_mpi3", "[sdet_ops]") /**** Density Matrices *****/ vector v_ref = {1.17573619385025996 - 0.01580426445014660i, -0.25295981756593167 + 0.28594469607401085i, - -0.07724502823533341 - 0.09687959052155870i, 0.30512858581808422 - 0.04506898328729603i, + -0.07724502823533341 - 0.09687959052155870i, 0.30512858581808422 - 0.04506898328729603i, - 0.17912592806889663 + 0.08374315906672802i, 0.59381451118048767 + 0.13438888951771200i, - -0.02021475320201610 - 0.13737561982083193i, 0.32095003919745313 + 0.12832750636154097i, + 0.17912592806889663 + 0.08374315906672802i, 0.59381451118048767 + 0.13438888951771200i, + -0.02021475320201610 - 0.13737561982083193i, 0.32095003919745313 + 0.12832750636154097i, - -0.04919549564646425 + 0.05402065222741825i, -0.00286990878355775 - 0.15806420733175885i, - 1.05069081188635494 + 0.00793429988912356i, -0.08048239150997794 + 0.09917405634760490i, + -0.04919549564646425 + 0.05402065222741825i, -0.00286990878355775 - 0.15806420733175885i, + 1.05069081188635494 + 0.00793429988912356i, -0.08048239150997794 + 0.09917405634760490i, - -0.46434598219794548 - 0.09896890422706731i, 0.87746748807670427 - 0.53417787485950319i, - 0.12162735438647077 + 0.31042401735800573i, 0.17975848308289613 - 0.12651892495668898i}; + -0.46434598219794548 - 0.09896890422706731i, 0.87746748807670427 - 0.53417787485950319i, + 0.12162735438647077 + 0.31042401735800573i, 0.17975848308289613 - 0.12651892495668898i}; vector vc_ref = {-0.8721879971495297 + 0.6787593377585239i, 0.3244278932250768 - 1.8083537898275881i, - 0.6130713546530860 + 0.0399736955598931i, 0.0132562806444336 - 0.2882495766584950i, + 0.6130713546530860 + 0.0399736955598931i, 0.0132562806444336 - 0.2882495766584950i, - 0.8853626557603183 + 0.0978868569224204i, -0.0598704127345155 - 0.0470889603064014i, - -0.7392693424168300 - 0.0715317395994149i, 0.3721269544963505 - 0.1797896522886788i, + 0.8853626557603183 + 0.0978868569224204i, -0.0598704127345155 - 0.0470889603064014i, + -0.7392693424168300 - 0.0715317395994149i, 0.3721269544963505 - 0.1797896522886788i, - -0.0567190307022984 - 0.3114847157576828i, -0.1290126440468128 + 0.6815705660308808i, - 0.3787012855335005 + 0.0039188686237135i, -0.2005543456941538 + 0.2100886953142371i}; + -0.0567190307022984 - 0.3114847157576828i, -0.1290126440468128 + 0.6815705660308808i, + 0.3787012855335005 + 0.0039188686237135i, -0.2005543456941538 + 0.2100886953142371i}; vector v_ref_2 = {0.7361983496013835 - 0.0956505507662245i, 0.6467449689807925 + 0.2297471806893873i, - 0.0189270005620390 - 0.1727975708935829i, + 0.0189270005620390 - 0.1727975708935829i, - 0.2986893588843604 - 0.0099955730815030i, 0.2696068479051557 + 0.0292039710860386i, - 0.0497734835066391 + 0.1783200397050796i, + 0.2986893588843604 - 0.0099955730815030i, 0.2696068479051557 + 0.0292039710860386i, + 0.0497734835066391 + 0.1783200397050796i, - 0.1020030246826092 + 0.0344707468383766i, -0.2500340021988402 - 0.0826863644855427i, - 0.9941948024934623 + 0.0664465796801866i}; + 0.1020030246826092 + 0.0344707468383766i, -0.2500340021988402 - 0.0826863644855427i, + 0.9941948024934623 + 0.0664465796801866i}; vector vc_ref_2 = {-0.489369975192701 + 0.103038673040713i, -0.858850485405126 - 0.275734238124941i, 1.219791948842170 + 0.118626922447301i, 0.486337033653898 - 0.098631569047656i, 0.595497821653010 + 0.185288949671560i, -0.455373025165330 - 0.129360996228044i}; @@ -806,8 +804,6 @@ TEST_CASE("SDetOps_complex_mpi3", "[sdet_ops]") TEST_CASE("SDetOps_complex_csr", "[sdet_ops]") { - Communicate* c = OHMMS::Controller; - using boost::mpi3::shared_communicator; auto world = boost::mpi3::environment::get_world_instance(); @@ -883,32 +879,32 @@ TEST_CASE("SDetOps_complex_csr", "[sdet_ops]") /**** Density Matrices *****/ vector v_ref = {1.17573619385025996 - 0.01580426445014660i, -0.25295981756593167 + 0.28594469607401085i, - -0.07724502823533341 - 0.09687959052155870i, 0.30512858581808422 - 0.04506898328729603i, + -0.07724502823533341 - 0.09687959052155870i, 0.30512858581808422 - 0.04506898328729603i, - 0.17912592806889663 + 0.08374315906672802i, 0.59381451118048767 + 0.13438888951771200i, - -0.02021475320201610 - 0.13737561982083193i, 0.32095003919745313 + 0.12832750636154097i, + 0.17912592806889663 + 0.08374315906672802i, 0.59381451118048767 + 0.13438888951771200i, + -0.02021475320201610 - 0.13737561982083193i, 0.32095003919745313 + 0.12832750636154097i, - -0.04919549564646425 + 0.05402065222741825i, -0.00286990878355775 - 0.15806420733175885i, - 1.05069081188635494 + 0.00793429988912356i, -0.08048239150997794 + 0.09917405634760490i, + -0.04919549564646425 + 0.05402065222741825i, -0.00286990878355775 - 0.15806420733175885i, + 1.05069081188635494 + 0.00793429988912356i, -0.08048239150997794 + 0.09917405634760490i, - -0.46434598219794548 - 0.09896890422706731i, 0.87746748807670427 - 0.53417787485950319i, - 0.12162735438647077 + 0.31042401735800573i, 0.17975848308289613 - 0.12651892495668898i}; + -0.46434598219794548 - 0.09896890422706731i, 0.87746748807670427 - 0.53417787485950319i, + 0.12162735438647077 + 0.31042401735800573i, 0.17975848308289613 - 0.12651892495668898i}; vector vc_ref = {-0.8721879971495297 + 0.6787593377585239i, 0.3244278932250768 - 1.8083537898275881i, - 0.6130713546530860 + 0.0399736955598931i, 0.0132562806444336 - 0.2882495766584950i, + 0.6130713546530860 + 0.0399736955598931i, 0.0132562806444336 - 0.2882495766584950i, - 0.8853626557603183 + 0.0978868569224204i, -0.0598704127345155 - 0.0470889603064014i, - -0.7392693424168300 - 0.0715317395994149i, 0.3721269544963505 - 0.1797896522886788i, + 0.8853626557603183 + 0.0978868569224204i, -0.0598704127345155 - 0.0470889603064014i, + -0.7392693424168300 - 0.0715317395994149i, 0.3721269544963505 - 0.1797896522886788i, - -0.0567190307022984 - 0.3114847157576828i, -0.1290126440468128 + 0.6815705660308808i, - 0.3787012855335005 + 0.0039188686237135i, -0.2005543456941538 + 0.2100886953142371i}; + -0.0567190307022984 - 0.3114847157576828i, -0.1290126440468128 + 0.6815705660308808i, + 0.3787012855335005 + 0.0039188686237135i, -0.2005543456941538 + 0.2100886953142371i}; vector v_ref_2 = {0.7361983496013835 - 0.0956505507662245i, 0.6467449689807925 + 0.2297471806893873i, - 0.0189270005620390 - 0.1727975708935829i, + 0.0189270005620390 - 0.1727975708935829i, - 0.2986893588843604 - 0.0099955730815030i, 0.2696068479051557 + 0.0292039710860386i, - 0.0497734835066391 + 0.1783200397050796i, + 0.2986893588843604 - 0.0099955730815030i, 0.2696068479051557 + 0.0292039710860386i, + 0.0497734835066391 + 0.1783200397050796i, - 0.1020030246826092 + 0.0344707468383766i, -0.2500340021988402 - 0.0826863644855427i, - 0.9941948024934623 + 0.0664465796801866i}; + 0.1020030246826092 + 0.0344707468383766i, -0.2500340021988402 - 0.0826863644855427i, + 0.9941948024934623 + 0.0664465796801866i}; vector vc_ref_2 = {-0.489369975192701 + 0.103038673040713i, -0.858850485405126 - 0.275734238124941i, 1.219791948842170 + 0.118626922447301i, 0.486337033653898 - 0.098631569047656i, 0.595497821653010 + 0.185288949671560i, -0.455373025165330 - 0.129360996228044i}; diff --git a/src/AFQMC/Utilities/type_conversion.hpp b/src/AFQMC/Utilities/type_conversion.hpp index 0f7276183f..da6ad8924d 100644 --- a/src/AFQMC/Utilities/type_conversion.hpp +++ b/src/AFQMC/Utilities/type_conversion.hpp @@ -170,8 +170,8 @@ template void emplace_back_array_ref(VType& V, MType&& M, bool device=true) { // noly makes sense for continguous arrays - assert(M.stride(0) == M.size(1)); - assert(M.stride(1) == 1); + assert(M.stride() == M.size(1)); + assert(get<1>(M.strides()) == 1); if(device) { V.emplace_back(make_device_ptr(M.origin()),iextensions<2u>{M.size(0),M.size(1)}); } else { diff --git a/src/AFQMC/Walkers/WalkerControl.hpp b/src/AFQMC/Walkers/WalkerControl.hpp index 627b4ef363..3d85a8472d 100644 --- a/src/AFQMC/Walkers/WalkerControl.hpp +++ b/src/AFQMC/Walkers/WalkerControl.hpp @@ -54,7 +54,7 @@ inline int swapWalkersSimple(WlkBucket& wset, static_assert(std::decay::type::dimensionality == 2, "Wrong dimensionality"); if (wlk_size != get<1>(Wexcess.sizes())) throw std::runtime_error("Array dimension error in swapWalkersSimple()."); - if (1 != Wexcess.stride(1)) + if (1 != get<1>(Wexcess.strides())) throw std::runtime_error("Array shape error in swapWalkersSimple()."); if (CurrNumPerNode.size() < NumContexts || NewNumPerNode.size() < NumContexts) throw std::runtime_error("Array dimension error in swapWalkersSimple()."); @@ -123,7 +123,7 @@ inline int swapWalkersAsync(WlkBucket& wset, static_assert(std::decay::type::dimensionality == 2, "Wrong dimensionality"); if (wlk_size != get<1>(Wexcess.sizes())) throw std::runtime_error("Array dimension error in swapWalkersAsync()."); - if (1 != Wexcess.stride(1) || (get<0>(Wexcess.sizes()) > 0 && get<1>(Wexcess.sizes()) != Wexcess.stride(0))) + if (1 != get<1>(Wexcess.strides()) || (get<0>(Wexcess.sizes()) > 0 && get<1>(Wexcess.sizes()) != Wexcess.stride())) throw std::runtime_error("Array shape error in swapWalkersAsync()."); if (CurrNumPerNode.size() < NumContexts || NewNumPerNode.size() < NumContexts) throw std::runtime_error("Array dimension error in swapWalkersAsync()."); diff --git a/src/AFQMC/Walkers/WalkerSetBase.h b/src/AFQMC/Walkers/WalkerSetBase.h index ef12c85c44..dce8504723 100644 --- a/src/AFQMC/Walkers/WalkerSetBase.h +++ b/src/AFQMC/Walkers/WalkerSetBase.h @@ -31,6 +31,7 @@ namespace qmcplusplus { + using std::get; namespace afqmc { /* @@ -167,7 +168,6 @@ class WalkerSetBase : public AFQMCInfo */ iterator begin() { - using std::get; assert(get<1>(walker_buffer.sizes()) == walker_size); return iterator(0, boost::multi::static_array_cast(walker_buffer), data_displ, wlk_desc); } @@ -177,7 +177,6 @@ class WalkerSetBase : public AFQMCInfo */ const_iterator begin() const { - using std::get; assert(get<1>(walker_buffer.sizes()) == walker_size); return const_iterator(0, boost::multi::static_array_cast(walker_buffer), data_displ, wlk_desc); } @@ -187,7 +186,6 @@ class WalkerSetBase : public AFQMCInfo */ iterator end() { - using std::get; assert(get<1>(walker_buffer.sizes()) == walker_size); return iterator(tot_num_walkers, boost::multi::static_array_cast(walker_buffer), data_displ, wlk_desc); @@ -198,7 +196,6 @@ class WalkerSetBase : public AFQMCInfo */ reference operator[](int i) { - using std::get; if (i < 0 || i > tot_num_walkers) APP_ABORT("error: index out of bounds.\n"); assert(get<1>(walker_buffer.sizes()) == walker_size); @@ -212,7 +209,6 @@ class WalkerSetBase : public AFQMCInfo { if (i < 0 || i > tot_num_walkers) APP_ABORT("error: index out of bounds.\n"); - using std::get; assert(get<1>(walker_buffer.sizes()) == walker_size); return const_reference(boost::multi::static_array_cast(walker_buffer.const_array_cast())[i], data_displ, wlk_desc); } @@ -248,7 +244,6 @@ class WalkerSetBase : public AFQMCInfo template void resize(int n, MatA&& A, MatB&& B) { - using std::get; assert(get<0>(A.sizes()) == wlk_desc[0]); assert(get<1>(A.sizes()) == wlk_desc[1]); if (walkerType == COLLINEAR) @@ -302,7 +297,6 @@ class WalkerSetBase : public AFQMCInfo void resize_bp(int nbp, int nCV, int nref) { - using std::get; assert(get<1>(walker_buffer.sizes()) == walker_size); assert(bp_buffer.size() == bp_walker_size); @@ -355,7 +349,6 @@ class WalkerSetBase : public AFQMCInfo data_displ[SM_AUX] = walker_size; walker_size += nrow * ncol; CMatrix wb({get<0>(walker_buffer.sizes()), walker_size}, walker_buffer.get_allocator()); - using std::get; ma::copy(walker_buffer, wb(get<0>(wb.extensions()), {0, sz})); walker_buffer = std::move(wb); } @@ -371,7 +364,6 @@ class WalkerSetBase : public AFQMCInfo int GlobalPopulation() const { - using std::get; int res = 0; assert(get<1>(walker_buffer.sizes()) == walker_size); @@ -382,7 +374,6 @@ class WalkerSetBase : public AFQMCInfo RealType GlobalWeight() const { - using std::get; RealType res = 0; assert(get<1>(walker_buffer.sizes()) == walker_size); @@ -402,14 +393,13 @@ class WalkerSetBase : public AFQMCInfo template void push_walkers(Mat&& M) { - using std::get; static_assert(std::decay::type::dimensionality == 2, "Wrong dimensionality"); if (tot_num_walkers + M.size() > capacity()) APP_ABORT("Insufficient capacity"); if (single_walker_size() + single_walker_bp_size() != get<1>(M.sizes())) APP_ABORT("Incorrect dimensions."); - if (M.stride(1) != 1) + if (get<1>(M.strides()) != 1) APP_ABORT("Incorrect strides."); if (!TG.TG_local().root()) { @@ -421,7 +411,6 @@ class WalkerSetBase : public AFQMCInfo for (int i = 0; i < M.size(); i++) { W[tot_num_walkers] = M[i].sliced(0, walker_size); - using std::get; if (wlk_desc[3] > 0) BPW(get<0>(BPW.extensions()), tot_num_walkers) = M[i].sliced(walker_size, walker_size + bp_walker_size); tot_num_walkers++; @@ -431,7 +420,6 @@ class WalkerSetBase : public AFQMCInfo template void pop_walkers(Mat&& M) { - using std::get; static_assert(std::decay::type::dimensionality == 2, "Wrong dimensionality"); if (tot_num_walkers < int(M.size())) APP_ABORT("Insufficient walkers"); @@ -445,7 +433,7 @@ class WalkerSetBase : public AFQMCInfo if (walker_size != int(get<1>(M.sizes()))) APP_ABORT("Incorrect dimensions."); } - if (M.stride(1) != 1) + if (get<1>(M.strides()) != 1) APP_ABORT("Incorrect strides."); if (!TG.TG_local().root()) @@ -470,7 +458,6 @@ class WalkerSetBase : public AFQMCInfo std::vector>::iterator itend, Mat& M) { - using std::get; if (std::distance(itbegin, itend) != tot_num_walkers) APP_ABORT("Error in WalkerSetBase::branch(): ptr_range != # walkers. \n"); @@ -523,7 +510,6 @@ class WalkerSetBase : public AFQMCInfo // 3. swap std::swap(*kill, *keep); W[std::distance(itbegin, kill)] = W[tot_num_walkers - 1]; - using std::get; if (wlk_desc[3] > 0) BPW(get<0>(BPW.extensions()), std::distance(itbegin, kill)) = BPW(get<0>(BPW.extensions()), tot_num_walkers - 1); --tot_num_walkers; @@ -574,7 +560,6 @@ class WalkerSetBase : public AFQMCInfo fill_n(W[pos].origin() + data_displ[WEIGHT], 1, ComplexType(itbegin->first, 0.0)); if (wlk_desc[6] > 0 && his_pos >= 0 && his_pos < wlk_desc[6]) fill_n(BPW[data_displ[WEIGHT_HISTORY] + his_pos].origin() + pos, 1, ComplexType(itbegin->first, 0.0)); - using std::get; for (int i = 0; i < n; i++) { W[tot_num_walkers] = W[pos]; @@ -595,7 +580,6 @@ class WalkerSetBase : public AFQMCInfo template void scaleWeight(const T& w0, bool scale_last_history = false) { - using std::get; if (!TG.TG_local().root()) return; @@ -653,7 +637,6 @@ class WalkerSetBase : public AFQMCInfo template void copyToIO(Vec&& x, int n) { - using std::get; assert(n < tot_num_walkers); assert(x.size() >= walkerSizeIO()); @@ -666,7 +649,6 @@ class WalkerSetBase : public AFQMCInfo template void copyFromIO(Vec&& x, int n) { - using std::get; assert(n < tot_num_walkers); assert(x.size() >= walkerSizeIO()); @@ -713,14 +695,12 @@ class WalkerSetBase : public AFQMCInfo if (ip < 0 || ip > wlk_desc[3]) APP_ABORT(" Error: index out of bounds in getFields. \n"); - using std::get; int skip = (data_displ[FIELDS] + ip * wlk_desc[4]) * get<1>(bp_buffer.sizes()); return stdCMatrix_ptr(to_address(bp_buffer.origin()) + skip, {wlk_desc[4], get<1>(bp_buffer.sizes())}); } stdCTensor_ptr getFields() { - using std::get; return stdCTensor_ptr(to_address(bp_buffer.origin()) + data_displ[FIELDS] * get<1>(bp_buffer.sizes()), {wlk_desc[3], wlk_desc[4], get<1>(bp_buffer.sizes())}); } @@ -728,10 +708,9 @@ class WalkerSetBase : public AFQMCInfo template void storeFields(int ip, Mat&& V) { - using std::get; static_assert(std::decay::type::dimensionality == 2, "Wrong dimensionality"); auto&& F(*getFields(ip)); - if (V.stride(0) == get<1>(V.sizes())) + if (V.stride() == get<1>(V.sizes())) { using std::copy_n; copy_n(V.origin(), F.num_elements(), F.origin()); @@ -742,14 +721,12 @@ class WalkerSetBase : public AFQMCInfo stdCMatrix_ptr getWeightFactors() { - using std::get; return stdCMatrix_ptr(to_address(bp_buffer.origin()) + data_displ[WEIGHT_FAC] * get<1>(bp_buffer.sizes()), {wlk_desc[6], get<1>(bp_buffer.sizes())}); } stdCMatrix_ptr getWeightHistory() { - using std::get; return stdCMatrix_ptr(to_address(bp_buffer.origin()) + data_displ[WEIGHT_HISTORY] * get<1>(bp_buffer.sizes()), {wlk_desc[6], get<1>(bp_buffer.sizes())}); } @@ -762,7 +739,6 @@ class WalkerSetBase : public AFQMCInfo // LogOverlapFactor_new = LogOverlapFactor + f/nx void adjustLogOverlapFactor(const double f) { - using std::get; assert(get<1>(walker_buffer.sizes()) == walker_size); double nx = (walkerType == NONCOLLINEAR ? 1.0 : 2.0); if (TG.TG_local().root()) diff --git a/src/AFQMC/Wavefunctions/PHMSD.icc b/src/AFQMC/Wavefunctions/PHMSD.icc index 74ccde3276..81549e01be 100644 --- a/src/AFQMC/Wavefunctions/PHMSD.icc +++ b/src/AFQMC/Wavefunctions/PHMSD.icc @@ -421,12 +421,12 @@ void PHMSD::Energy_distributed(const WlkSet& wset, Mat&& E, TVec&& Ov) template void PHMSD::MixedDensityMatrix(const WlkSet& wset, MatG&& G, TVec&& Ov, bool compact, bool transpose) { + using std::get; // if not compact, calculate compact on temporary storage and multiply by OrbMat[] on the left at the end. using ma::T; - assert(G.stride(1) == 1); - assert(Ov.stride(0) == 1); + assert(get<1>(G.strides()) == 1); + assert(Ov.stride() == 1); - using std::get; if (transpose) assert(get<0>(G.sizes()) == wset.size() && get<1>(G.sizes()) == size_t(dm_size(not compact))); else @@ -573,7 +573,6 @@ void PHMSD::MixedDensityMatrix(const WlkSet& wset, MatG&& G, TVec&& Ov, bool com if (compact) { ma::product(T(Rb), GB2D0_, GB2D_); - using std::get; //G({GAdims.first*GAdims.second,get<0>(G.sizes())},iw) = GB1D_; ma::copy(GB1D_, G({GAdims.first * GAdims.second, get<0>(G.sizes())}, iw)); } @@ -688,7 +687,6 @@ void PHMSD::MixedDensityMatrix(const WlkSet& wset, MatG&& G, TVec&& Ov, bool com boost::multi::array_ref Gw(to_address(G.origin()), {GAdims.first, GAdims.second, long(get<1>(G.sizes()))}); // copying by hand for now, implement strided copy in ma_blas - using std::get; for (size_t k = 0; k < get<0>(GA2D_.sizes()); ++k) for (size_t m = M0; m < Mn; ++m) Gw[k][m][iw] = GA2D_[k][m]; @@ -699,7 +697,6 @@ void PHMSD::MixedDensityMatrix(const WlkSet& wset, MatG&& G, TVec&& Ov, bool com GA2D_(GA2D_.extension(0), {M0, Mn})); // can be local ma::product(T(OrbMats[0]), GA2D_(GA2D_.extension(0), {M0, Mn}), Gfulla(Gfulla.extension(0), {M0, Mn})); // can be local - using std::get; boost::multi::array_ref Gw(to_address(G.origin()), {long(get<0>(Gfulla.sizes())), long(get<1>(Gfulla.sizes())), long(get<1>(G.sizes()))}); // copying by hand for now, implement strided copy in ma_blas @@ -738,11 +735,9 @@ void PHMSD::MixedDensityMatrix(const WlkSet& wset, MatG&& G, TVec&& Ov, bool com { ma::product(T(Rb), GB2D0_shm(GB2D0_shm.extension(0), {M0, Mn}), GB2D_(GB2D_.extension(0), {M0, Mn})); // can be local - using std::get; boost::multi::array_ref Gw(to_address(G[GAdims.first * GAdims.second].origin()), {GBdims.first, GBdims.second, long(get<1>(G.sizes()))}); // copying by hand for now, implement strided copy in ma_blas - using std::get; for (size_t k = 0; k < get<0>(GB2D_.sizes()); ++k) for (size_t m = M0; m < Mn; ++m) Gw[k][m][iw] = GB2D_[k][m]; @@ -753,7 +748,6 @@ void PHMSD::MixedDensityMatrix(const WlkSet& wset, MatG&& G, TVec&& Ov, bool com GB2D_(GB2D_.extension(0), {M0, Mn})); // can be local ma::product(T(OrbMats[0]), GB2D_(GB2D_.extension(0), {M0, Mn}), Gfullb(Gfullb.extension(0), {M0, Mn})); // can be local - using std::get; boost::multi::array_ref Gw(to_address(G[Gfulla.num_elements()].origin()), {long(get<0>(Gfullb.sizes())), long(get<1>(Gfullb.sizes())), long(get<1>(G.sizes()))}); // copying by hand for now, implement strided copy in ma_blas @@ -806,8 +800,9 @@ void PHMSD::DensityMatrix_shared(const WlkSet& wset, bool compact, bool transposed) { - assert(G.stride(1) == 1); - assert(Ov.stride(0) == 1); + using std::get; + assert(get<1>(G.strides()) == 1); + assert(Ov.stride() == 1); if (transposed) assert(G.size(0) == wset.size() && G.size(1) == size_t(dm_size(not compact))); else @@ -824,7 +819,6 @@ void PHMSD::DensityMatrix_shared(const WlkSet& wset, if (localGbuff.size() < Gsize) localGbuff.reextent(iextensions<1u>{Gsize}); - using std::get; if (walker_type != COLLINEAR) { if (herm) diff --git a/src/Concurrency/tests/test_ParallelExecutorOPENMP.cpp b/src/Concurrency/tests/test_ParallelExecutorOPENMP.cpp index c25ff4d0cf..9475f90e00 100644 --- a/src/Concurrency/tests/test_ParallelExecutorOPENMP.cpp +++ b/src/Concurrency/tests/test_ParallelExecutorOPENMP.cpp @@ -17,7 +17,7 @@ namespace qmcplusplus { /** Openmp generally works but is not guaranteed with std::atomic */ -void TestTaskOMP(const int ip, int& counter) +void TestTaskOMP(const int /*ip*/, int& counter) { #pragma omp atomic update counter++; @@ -40,7 +40,7 @@ TEST_CASE("ParallelExecutor lambda case", "[concurrency]") int count(0); test_block( num_threads, - [](int id, int& c) { + [](int /*id*/, int& c) { #pragma omp atomic update c++; }, @@ -53,7 +53,7 @@ TEST_CASE("ParallelExecutor nested case", "[concurrency]") int num_threads = 1; ParallelExecutor test_block; int count(0); - auto nested_tasks = [num_threads](int task_id, int& my_count) { + auto nested_tasks = [num_threads](int /*task_id*/, int& my_count) { ParallelExecutor test_block2; test_block2(num_threads, TestTaskOMP, my_count); }; diff --git a/src/Concurrency/tests/test_ParallelExecutorSTD.cpp b/src/Concurrency/tests/test_ParallelExecutorSTD.cpp index 8b98f35db5..126e7b1017 100644 --- a/src/Concurrency/tests/test_ParallelExecutorSTD.cpp +++ b/src/Concurrency/tests/test_ParallelExecutorSTD.cpp @@ -19,7 +19,7 @@ namespace qmcplusplus { -void TestTask(const int ip, std::atomic& counter) { ++counter; } +void TestTask(const int /*ip*/, std::atomic& counter) { ++counter; } TEST_CASE("ParallelExecutor function case", "[concurrency]") { @@ -36,7 +36,7 @@ TEST_CASE("ParallelExecutor lambda case", "[concurrency]") ParallelExecutor test_block; std::atomic count(0); test_block( - num_threads, [](int id, std::atomic& my_count) { ++my_count; }, count); + num_threads, [](int /*id*/, std::atomic& my_count) { ++my_count; }, count); REQUIRE(count == 8); } @@ -47,7 +47,7 @@ TEST_CASE("ParallelExecutor nested case", "[concurrency]") std::atomic count(0); test_block( num_threads, - [num_threads](int task_id, std::atomic& my_count) { + [num_threads](int /*task_id*/, std::atomic& my_count) { ParallelExecutor test_block2; test_block2(num_threads, TestTask, my_count); }, diff --git a/src/Containers/Pools/tests/test_pooled_memory.cpp b/src/Containers/Pools/tests/test_pooled_memory.cpp index 8659d5cbe1..55ea9814d5 100644 --- a/src/Containers/Pools/tests/test_pooled_memory.cpp +++ b/src/Containers/Pools/tests/test_pooled_memory.cpp @@ -102,9 +102,9 @@ TEST_CASE("pack scalar", "[utilities]") REQUIRE(i3 == j3); REQUIRE(i4 == j4); REQUIRE(i5 == j5); - REQUIRE(i6[0] == i6[0]); - REQUIRE(i6[1] == i6[1]); - REQUIRE(i6[2] == i6[2]); + REQUIRE(i6[0] == j6[0]); + REQUIRE(i6[1] == j6[1]); + REQUIRE(i6[2] == j6[2]); #ifdef CHECK_ALLOCATION_PERF // up to 512 MB. diff --git a/src/Containers/tests/test_dual_allocators_ohmms_containers.cpp b/src/Containers/tests/test_dual_allocators_ohmms_containers.cpp index 3ae30b19be..18ede02a82 100644 --- a/src/Containers/tests/test_dual_allocators_ohmms_containers.cpp +++ b/src/Containers/tests/test_dual_allocators_ohmms_containers.cpp @@ -80,9 +80,6 @@ void testDualAllocator() distance_device = matrix_view3.device_data() - vcsoa.device_data(); CHECK(distance_host == distance_device); - int ifrom = 2; - int ito = 0; - vcsoa.copyDeviceDataByIndex(0, 2); vcsoa.updateFrom(); diff --git a/src/Estimators/EnergyDensityEstimator.cpp b/src/Estimators/EnergyDensityEstimator.cpp index 926e657512..0491cc4207 100644 --- a/src/Estimators/EnergyDensityEstimator.cpp +++ b/src/Estimators/EnergyDensityEstimator.cpp @@ -148,8 +148,11 @@ void NEEnergyDensityEstimator::registerListeners(QMCHamiltonian& ham_leader) QMCHamiltonian::mw_registerKineticListener(ham_leader, kinetic_listener); ListenerVector potential_listener("potential", getListener(local_pot_values_)); QMCHamiltonian::mw_registerLocalPotentialListener(ham_leader, potential_listener); - ListenerVector ion_potential_listener("potential", getListener(local_ion_pot_values_)); - QMCHamiltonian::mw_registerLocalIonPotentialListener(ham_leader, ion_potential_listener); + if (pset_static_) + { + ListenerVector ion_potential_listener("potential", getListener(local_ion_pot_values_)); + QMCHamiltonian::mw_registerLocalIonPotentialListener(ham_leader, ion_potential_listener); + } } /** This function collects the per particle energies. diff --git a/src/Estimators/tests/CMakeLists.txt b/src/Estimators/tests/CMakeLists.txt index 67e65bcfc3..12f45da9e2 100644 --- a/src/Estimators/tests/CMakeLists.txt +++ b/src/Estimators/tests/CMakeLists.txt @@ -116,6 +116,8 @@ if(HAVE_MPI) qmcwfs qmcparticle qmcwfs_omptarget + spline2 + spline2_omptarget qmcparticle_omptarget qmcutil platform_omptarget_LA diff --git a/src/Estimators/tests/EDenEstimatorManagerIntegrationTest.cpp b/src/Estimators/tests/EDenEstimatorManagerIntegrationTest.cpp index fe5434ff3b..bac56c8468 100644 --- a/src/Estimators/tests/EDenEstimatorManagerIntegrationTest.cpp +++ b/src/Estimators/tests/EDenEstimatorManagerIntegrationTest.cpp @@ -27,9 +27,14 @@ using MCPWalker = EDenEstimatorManagerIntegrationTest::MCPWalk EDenEstimatorManagerIntegrationTest::EDenEstimatorManagerIntegrationTest(Communicate* comm, int num_walkers) { +#ifndef ENABLE_OFFLOAD eden_test_ = std::make_unique(comm, num_walkers, &testing::makeGoldWalkerElementsWithEEEIPS, generate_test_data); - auto doc = testing::createEstimatorManagerEnergyDenistyInputXML(); +#else + eden_test_ = std::make_unique(comm, num_walkers, &testing::makeGoldWalkerElementsWithEI, + generate_test_data); +#endif + auto doc = testing::createEstimatorManagerEnergyDenistyInputXML(); EstimatorManagerInput emi(doc.getRoot()); auto& gold_elem = eden_test_->getGoldElements(); auto ham_list = eden_test_->getHamList(); diff --git a/src/Estimators/tests/test_EnergyDensityEstimator.cpp b/src/Estimators/tests/test_EnergyDensityEstimator.cpp index 50e5ee1940..4ddf23410f 100644 --- a/src/Estimators/tests/test_EnergyDensityEstimator.cpp +++ b/src/Estimators/tests/test_EnergyDensityEstimator.cpp @@ -10,6 +10,7 @@ ////////////////////////////////////////////////////////////////////////////////////// +#include "MockGoldWalkerElements.h" #include "catch.hpp" #include "EnergyDensityEstimator.h" @@ -46,7 +47,7 @@ TEST_CASE("NEEnergyDensityEstimator::Constructor", "[estimators]") {1.657151589, 0.883870516, 1.201243939}, {0.97317591, 1.245644974, 0.284564732}}; Libxml2Document doc; - using Input = testing::EnergyDensityInputs; + using Input = testing::EnergyDensityInputs; REQUIRE(doc.parseFromString(Input::getXml(Input::valid::CELL))); xmlNodePtr node = doc.getRoot(); EnergyDensityInput edein{node}; @@ -72,7 +73,7 @@ TEST_CASE("NEEnergyDensityEstimator::spawnCrowdClone", "[estimators]") {1.657151589, 0.883870516, 1.201243939}, {0.97317591, 1.245644974, 0.284564732}}; Libxml2Document doc; - using Input = testing::EnergyDensityInputs; + using Input = testing::EnergyDensityInputs; REQUIRE(doc.parseFromString(Input::getXml(Input::valid::CELL))); xmlNodePtr node = doc.getRoot(); EnergyDensityInput edein{node}; @@ -90,8 +91,12 @@ TEST_CASE("NEEnergyDensityEstimator::AccumulateIntegration", "[estimators]") { Communicate* comm = OHMMS::Controller; +#ifndef ENABLE_OFFLOAD testing::EnergyDensityTest eden_test(comm, 4 /*num_walkers*/, generate_test_data); - +#else + testing::EnergyDensityTest eden_test(comm, 4 /*num_walkers*/, &testing::makeGoldWalkerElementsWithEI, + generate_test_data); +#endif auto ham_list = eden_test.getHamList(); auto& ham_leader = ham_list.getLeader(); auto ham_lock = ResourceCollectionTeamLock(eden_test.getHamRes(), ham_list); @@ -150,7 +155,12 @@ TEST_CASE("NEEnergyDensityEstimator::Collect", "[estimators]") { Communicate* comm = OHMMS::Controller; +#ifndef ENABLE_OFFLOAD testing::EnergyDensityTest eden_test(comm, 4 /*num_walkers*/, generate_test_data); +#else + testing::EnergyDensityTest eden_test(comm, 4 /*num_walkers*/, &testing::makeGoldWalkerElementsWithEI, + generate_test_data); +#endif auto ham_list = eden_test.getHamList(); auto& ham_leader = ham_list.getLeader(); diff --git a/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.cpp b/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.cpp index 5e0c80a4fd..ebc1e19239 100644 --- a/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.cpp +++ b/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.cpp @@ -29,6 +29,7 @@ #include "GenerateRandomParticleSets.h" #include "EstimatorManagerNewTest.h" #include "EDenEstimatorManagerIntegrationTest.h" +#include "config.h" constexpr bool generate_test_data = false; @@ -41,7 +42,12 @@ TEST_CASE("EnergyDensityEstimatorIntegration::multirank_reduction", "[estimators Communicate* comm = OHMMS::Controller; int num_walkers = 4; +#ifndef ENABLE_OFFLOAD testing::EnergyDensityTest eden_test(comm, num_walkers, generate_test_data); +#else + testing::EnergyDensityTest eden_test(comm, num_walkers, &testing::makeGoldWalkerElementsWithEI, generate_test_data); +#endif + auto doc = testing::createEstimatorManagerEnergyDenistyInputXML(); EstimatorManagerInput emi(doc.getRoot()); auto& gold_elem = eden_test.getGoldElements(); @@ -114,8 +120,12 @@ TEST_CASE("EnergyDensityEstimatorIntegration::operator_reporting", "[estimators] { Communicate* comm = OHMMS::Controller; int num_walkers = 4; +#ifndef ENABLE_OFFLOAD testing::EnergyDensityTest eden_test(comm, num_walkers, &testing::makeGoldWalkerElementsWithEEEIPS, generate_test_data); +#else + testing::EnergyDensityTest eden_test(comm, num_walkers, &testing::makeGoldWalkerElementsWithEI, generate_test_data); +#endif auto doc = testing::createEstimatorManagerEnergyDenistyInputXML(); EstimatorManagerInput emi(doc.getRoot()); auto& gold_elem = eden_test.getGoldElements(); @@ -193,7 +203,9 @@ TEST_CASE("EnergyDensityEstimatorIntegration::operator_reporting", "[estimators] CHECK(summed_grid == Approx(expected_sum)); auto debug_sum = testing::cannedSum(); +#ifndef ENABLE_OFFLOAD CHECK(summed_grid == Approx(debug_sum)); +#endif } @@ -208,6 +220,7 @@ TEST_CASE("EnergyDensityEstimatorIntegration::normalization", "[estimators]") auto savePropertiesIntoWalker = [](QMCHamiltonian& ham, MCPWalker& walker) { ham.saveProperty(walker.getPropertyBase()); }; + for (int iw = 0; iw < num_walkers; ++iw) savePropertiesIntoWalker(ham_list[iw], walker_list[iw]); @@ -227,7 +240,7 @@ TEST_CASE("EnergyDensityEstimatorIntegration::normalization", "[estimators]") auto pset_list = eden_emn_integration_test.getPSetList(); auto twf_list = eden_emn_integration_test.getTwfList(); auto& rng = eden_emn_integration_test.getRng(); - // The logger writes out on accumualtes so the sum must be acquired before + // The logger writes out on accumulates so the sum must be acquired before emc.accumulate(walker_list, pset_list, twf_list, ham_list, rng); NEEnergyDensityEstimator& e_den_est = dynamic_cast(crowd_operator_ests[0][0].get()); @@ -242,8 +255,9 @@ TEST_CASE("EnergyDensityEstimatorIntegration::normalization", "[estimators]") CHECK(summed_grid == Approx(expected_sum)); auto debug_sum = testing::cannedSum(); +#ifndef ENABLE_OFFLOAD CHECK(summed_grid == Approx(debug_sum)); - +#endif std::cout << "summed grid: " << summed_grid << '\n'; diff --git a/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.h b/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.h index 23b900b6cf..da705b82f2 100644 --- a/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.h +++ b/src/Estimators/tests/test_EnergyDensityEstimatorIntegration.h @@ -21,160 +21,149 @@ namespace testing double cannedSum() { - CrowdEnergyValues kinetic_values = { - {{"Kinetic"}, - { - { - 0.4529014498, - 0.3156825975, - 1.456884142, - 0.2485722715, - 1.061016946, - 1.175176701, - 0.3810680072, - 0.5948852591, - }, - { - 1.668881229, - 0.6048614649, - 4.647461, - 1.358203882, - -0.1954819386, - 0.5372290975, - 0.4891795562, - 1.169825556, - }, - { - 1.231372469, - 0.1803754377, - -1.205883308, - 1.410959272, - 0.6216167405, - -0.4923786961, - 0.240801627, - 1.489066498, - }, - { - 1.372523683, - 0.7555570136, - 3.226946012, - -0.7894047702, - 1.609594113, - 0.2679526229, - 0.4790043943, - 1.245813374, - }, + CrowdEnergyValues kinetic_values = {{ + {"Kinetic"}, + {{ + 0.4529014498, + 0.3156825975, + 1.456884142, + 0.2485722715, + 1.061016946, + 1.175176701, + 0.3810680072, + 0.5948852591, + }, + { + 1.668881229, + 0.6048614649, + 4.647461, + 1.358203882, + -0.1954819386, + 0.5372290975, + 0.4891795562, + 1.169825556, + }, + { + 1.231372469, + 0.1803754377, + -1.205883308, + 1.410959272, + 0.6216167405, + -0.4923786961, + 0.240801627, + 1.489066498, + }, + { + 1.372523683, + 0.7555570136, + 3.226946012, + -0.7894047702, + 1.609594113, + 0.2679526229, + 0.4790043943, + 1.245813374, }}, - }; - CrowdEnergyValues local_potential_values = { - {{"ElecIon"}, - { - { - 0.1902921988, - 0.305111589, - -0.4795567012, - 0.4963486847, - -0.3115299195, - -0.3619893748, - 0.09889833001, - 0.2794993745, - }, - { - -0.5591061161, - -0.1018774551, - -1.758163531, - -0.6303051354, - 0.4878929497, - 0.3358202321, - 0.3278906128, - -0.3592569675, - }, - { - 0.2308181408, - 0.3380463882, - 0.4502142537, - 0.09129681658, - 0.5120332566, - 0.4968745527, - 0.5207083896, - -0.3453223962, - }, - { - 0.1190383565, - -0.1566598476, - -1.061808708, - 0.4489104633, - -0.4774404553, - 0.3925164497, - 0.1283951707, - -0.436834872, - }, - }}, - {{"ElecElec"}, - { - { - -0.6207395076, - -0.5429517933, - -0.5065277177, - -0.5783610014, - -0.4984350535, - -0.5916988187, - -0.5487789099, - -0.7210825667, - }, - { - -0.3816392959, - -0.5430679423, - -0.482442029, - -0.5642089765, - -0.4469150835, - -0.5218930872, - -0.4652968702, - -0.5215640811, - }, - { - 0.0712246546, - 0.03917229912, - -0.5630155803, - -0.6444294957, - -0.0487069078, - -0.178371135, - -0.2205232716, - -0.1101885998, - }, - { - -0.3381089106, - -0.5573446148, - -0.5798054791, - -0.2771065229, - -0.2847240288, - -0.1318201812, - -0.276998751, - -0.5649121642, - }, - }}, - }; - CrowdEnergyValues local_ion_pot_values = { - {{"ElecIon"}, - { - { - 0.04332090412, - 0.1737532775, - }, - { - -0.9332901929, - -1.323815217, - }, - { - 1.695662968, - 0.5990064344, - }, - { - 0.1634203786, - -1.207303821, - }, - }}, - }; + }}; + CrowdEnergyValues local_potential_values = {{{"ElecIon"}, + {{ + 0.1902921988, + 0.305111589, + -0.4795567012, + 0.4963486847, + -0.3115299195, + -0.3619893748, + 0.09889833001, + 0.2794993745, + }, + { + -0.5591061161, + -0.1018774551, + -1.758163531, + -0.6303051354, + 0.4878929497, + 0.3358202321, + 0.3278906128, + -0.3592569675, + }, + { + 0.2308181408, + 0.3380463882, + 0.4502142537, + 0.09129681658, + 0.5120332566, + 0.4968745527, + 0.5207083896, + -0.3453223962, + }, + { + 0.1190383565, + -0.1566598476, + -1.061808708, + 0.4489104633, + -0.4774404553, + 0.3925164497, + 0.1283951707, + -0.436834872, + }}}, + {{"ElecElec"}, + {{ + -0.6207395076, + -0.5429517933, + -0.5065277177, + -0.5783610014, + -0.4984350534, + -0.5916988187, + -0.5487789099, + -0.7210825667, + }, + { + -0.3816392959, + -0.5430679423, + -0.482442029, + -0.5642089765, + -0.4469150835, + -0.5218930872, + -0.4652968702, + -0.5215640811, + }, + { + 0.07122465461, + 0.03917229913, + -0.5630155803, + -0.6444294957, + -0.04870690779, + -0.178371135, + -0.2205232716, + -0.1101885998, + }, + { + -0.3381089106, + -0.5573446148, + -0.5798054791, + -0.2771065229, + -0.2847240288, + -0.1318201812, + -0.276998751, + -0.5649121642, + }}}}; + + CrowdEnergyValues local_ion_pot_values = {{{"ElecIon"}, + {{ + 0.04332090412, + 0.1737532775, + }, + { + -0.9332901929, + -1.323815217, + }, + { + 1.695662968, + 0.5990064344, + }, + { + 0.1634203786, + -1.207303821, + }}}}; auto sumOver = [](auto& crowd_energy) -> double { @@ -192,6 +181,7 @@ double cannedSum() } return sum; }; + auto sum_pot = sumOver(local_potential_values); auto kinetic = sumOver(kinetic_values); auto ion_pot = sumOver(local_ion_pot_values); diff --git a/src/Estimators/tests/test_EstimatorManagerCrowd.cpp b/src/Estimators/tests/test_EstimatorManagerCrowd.cpp index 5e7c8978d6..36c4d7bb6c 100644 --- a/src/Estimators/tests/test_EstimatorManagerCrowd.cpp +++ b/src/Estimators/tests/test_EstimatorManagerCrowd.cpp @@ -70,7 +70,7 @@ TEST_CASE("EstimatorManagerCrowd PerParticleHamiltonianLogger integration", "[es MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool); auto& pset = *(particle_pool.getParticleSet("e")); // This is where the pset properties "properies" gain the different hamiltonian operator values. - auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool); + auto hamiltonian_pool = MinimalHamiltonianPool::makeHamWithEI(comm, particle_pool, wavefunction_pool); TrialWaveFunction& twf(wavefunction_pool.getWaveFunction().value()); QMCHamiltonian& ham(hamiltonian_pool.getHamiltonian().value()); @@ -92,9 +92,7 @@ TEST_CASE("EstimatorManagerCrowd PerParticleHamiltonianLogger integration", "[es UPtrVector twfs; std::vector psets; - int num_walkers = 4; - int num_electrons = particle_pool.getParticleSet("e")->getTotalNum(); - int num_ions = particle_pool.getParticleSet("ion")->getTotalNum(); + int num_walkers = 4; for (int iw = 0; iw < num_walkers; ++iw) { diff --git a/src/Estimators/tests/test_NESpaceGrid.cpp b/src/Estimators/tests/test_NESpaceGrid.cpp index 46d76963d7..46cc17d4c6 100644 --- a/src/Estimators/tests/test_NESpaceGrid.cpp +++ b/src/Estimators/tests/test_NESpaceGrid.cpp @@ -83,9 +83,7 @@ TEST_CASE("SpaceGrid::Construction", "[estimators]") // It is a smell. NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), 1, false); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -105,9 +103,7 @@ TEST_CASE("SpaceGrid::CYLINDRICAL", "[estimators]") // It is a smell. NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), 1, false); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -127,9 +123,7 @@ TEST_CASE("SpaceGrid::SPHERICAL", "[estimators]") // It is a smell. NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), 1, false); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -146,9 +140,7 @@ TEST_CASE("SpaceGrid::Basic", "[estimators]") sge.pset_elec_.R = default_start_pos; int num_values = 3; NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, true); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -276,9 +268,7 @@ TEST_CASE("SpaceGrid::Accumulate::outside", "[estimators]") testing::SpaceGridEnv sge(comm); int num_values = 3; NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, false); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -328,9 +318,7 @@ TEST_CASE("SpaceGrid::BadPeriodic", "[estimators]") sge.pset_elec_.R = default_start_pos; NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, false); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -405,9 +393,7 @@ TEST_CASE("SpaceGrid::WeirdCartesian", "[estimators]") int num_values = 3; NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, true); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -496,9 +482,7 @@ TEST_CASE("SpaceGrid::hdf5", "[estimators]") sge.pset_elec_.R = default_start_pos; int num_values = 3; NESpaceGrid space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, false); - using NES = testing::NESpaceGridTests; - auto buffer_start = NES::getBufferStart(space_grid); - auto buffer_end = NES::getBufferEnd(space_grid); + using NES = testing::NESpaceGridTests; space_grid.write_description(std::cout, std::string("")); auto& sgi = *(sge.sgi_); auto& agr = sgi.get_axis_grids(); @@ -533,15 +517,12 @@ TEST_CASE("SpaceGrid::hdf5", "[estimators]") hd.close(); - hdf_archive hd_read; - bool okay_read = hd.open(test_file); + REQUIRE(hd.open(test_file)); hd.push("spacegrid1"); //hdf5 values always end up as doubles Matrix read_values(1, 24000); hd.readEntry(read_values, "value"); - auto value = tensorAccessor(read_values, 10, 17, 9, 0); - CHECK(tensorAccessor(read_values, 10, 17, 9, 0) == Approx(2.0)); CHECK(tensorAccessor(read_values, 10, 17, 9, 1) == Approx(2.1)); CHECK(tensorAccessor(read_values, 10, 17, 9, 2) == Approx(2.2)); diff --git a/src/Estimators/tests/test_PerParticleHamiltonianLogger.cpp b/src/Estimators/tests/test_PerParticleHamiltonianLogger.cpp index 0e3eaeaefe..4e6fbf29a6 100644 --- a/src/Estimators/tests/test_PerParticleHamiltonianLogger.cpp +++ b/src/Estimators/tests/test_PerParticleHamiltonianLogger.cpp @@ -30,7 +30,7 @@ class MultiWalkerTalker int walkers_; public: - MultiWalkerTalker(const std::string& name, int walkers) : name_(name), walkers_(walkers) {}; + MultiWalkerTalker(const std::string& name, int walkers) : name_(name), walkers_(walkers){}; void registerVector(ListenerVector& listener_vector) { listener_vectors_.push_back(listener_vector); } void reportVector() { @@ -124,7 +124,6 @@ TEST_CASE("PerParticleHamiltonianLogger_sum", "[estimators]") FakeRandom rng; - int crowd_id = 0; long walker_id = 0; for (auto& crowd_oeb : crowd_loggers) { diff --git a/src/Estimators/tests/test_ReferencePoints.cpp b/src/Estimators/tests/test_ReferencePoints.cpp index 66d4280e14..f72c1aa6e5 100644 --- a/src/Estimators/tests/test_ReferencePoints.cpp +++ b/src/Estimators/tests/test_ReferencePoints.cpp @@ -336,7 +336,7 @@ TEST_CASE("ReferencePoints::Description", "[estimators]") {"zero", { 0,0,0}}, }; )"; - } + } CHECK(ostr_testing_stream.str() == expected_testable_description); } @@ -355,8 +355,7 @@ TEST_CASE("ReferencePoints::HDF5", "[estimators]") hd.close(); - hdf_archive hd_read; - bool okay_read = hd.open(test_file); + REQUIRE(hd.open(test_file)); hd.push("reference_points"); diff --git a/src/Estimators/tests/test_StructureFactorEstimator.cpp b/src/Estimators/tests/test_StructureFactorEstimator.cpp index 99f7c6c0a6..906f6f7283 100644 --- a/src/Estimators/tests/test_StructureFactorEstimator.cpp +++ b/src/Estimators/tests/test_StructureFactorEstimator.cpp @@ -143,7 +143,7 @@ TEST_CASE("StructureFactorEstimator::Accumulate", "[estimators]") // These hamiltomians are just pro forma arguments needed to hold off UBSan, // StructureFactorEstimator never accesses into them. - auto hamiltonian_pool = MinimalHamiltonianPool::makeHamWithEEEI(comm, particle_pool, wavefunction_pool); + auto hamiltonian_pool = MinimalHamiltonianPool::makeHamWithEEEI(comm, particle_pool, wavefunction_pool); QMCHamiltonian& gold_hamiltonian(hamiltonian_pool.getHamiltonian().value()); std::vector> hams(nwalkers); for (int iw = 0; iw < nwalkers; ++iw) @@ -152,13 +152,6 @@ TEST_CASE("StructureFactorEstimator::Accumulate", "[estimators]") auto ref_hams = convertUPtrToRefVector(hams); RefVectorWithLeader rvwl_hams(ref_hams[0], ref_hams); - auto updateWalker = [](auto& walker, auto& pset_target, auto& trial_wavefunction) { - pset_target.update(false); - pset_target.donePbyP(); - trial_wavefunction.evaluateLog(pset_target); - //pset_target.saveWalker(walker); - }; - using QMCT = OperatorEstBase::QMCT; std::vector rng_reals(nwalkers * QMCT::DIM * 2); diff --git a/src/Estimators/tests/test_StructureFactorInput.cpp b/src/Estimators/tests/test_StructureFactorInput.cpp index 282b180fd3..f350b998bb 100644 --- a/src/Estimators/tests/test_StructureFactorInput.cpp +++ b/src/Estimators/tests/test_StructureFactorInput.cpp @@ -23,7 +23,6 @@ using Input = testing::ValidStructureFactorInput; TEST_CASE("StructureFactorInput::parseXML::valid", "[estimators]") { Input input; - int test_num = 0; for (auto input_xml : input) { Libxml2Document doc; diff --git a/src/Message/CommOperatorsMPI.h b/src/Message/CommOperatorsMPI.h index 5d28692485..2a72940e49 100644 --- a/src/Message/CommOperatorsMPI.h +++ b/src/Message/CommOperatorsMPI.h @@ -786,7 +786,7 @@ inline void Communicate::gatherv(std::vector& l, std::vector& displ, int dest) { - int ierr = MPI_Gatherv(l.data(), l.size(), MPI_CHAR, g.data(), counts.data(), displ.data(), MPI_CHAR, dest, myMPI); + MPI_Gatherv(l.data(), l.size(), MPI_CHAR, g.data(), counts.data(), displ.data(), MPI_CHAR, dest, myMPI); } @@ -797,8 +797,7 @@ inline void Communicate::gatherv(std::vector& l, std::vector& displ, int dest) { - int ierr = - MPI_Gatherv(l.data(), l.size(), MPI_DOUBLE, g.data(), counts.data(), displ.data(), MPI_DOUBLE, dest, myMPI); + MPI_Gatherv(l.data(), l.size(), MPI_DOUBLE, g.data(), counts.data(), displ.data(), MPI_DOUBLE, dest, myMPI); } template<> @@ -808,7 +807,7 @@ inline void Communicate::gatherv(std::vector& l, std::vector& displ, int dest) { - int ierr = MPI_Gatherv(l.data(), l.size(), MPI_FLOAT, g.data(), counts.data(), displ.data(), MPI_FLOAT, dest, myMPI); + MPI_Gatherv(l.data(), l.size(), MPI_FLOAT, g.data(), counts.data(), displ.data(), MPI_FLOAT, dest, myMPI); } template<> @@ -818,7 +817,7 @@ inline void Communicate::gatherv(std::vector& l, std::vector& displ, int dest) { - int ierr = MPI_Gatherv(l.data(), l.size(), MPI_INT, g.data(), counts.data(), displ.data(), MPI_INT, dest, myMPI); + MPI_Gatherv(l.data(), l.size(), MPI_INT, g.data(), counts.data(), displ.data(), MPI_INT, dest, myMPI); } template<> @@ -840,7 +839,7 @@ inline void Communicate::allgatherv(std::vector& l, std::vector& counts, std::vector& displ) { - int ierr = MPI_Allgatherv(l.data(), l.size(), MPI_INT, g.data(), counts.data(), displ.data(), MPI_INT, myMPI); + MPI_Allgatherv(l.data(), l.size(), MPI_INT, g.data(), counts.data(), displ.data(), MPI_INT, myMPI); } template<> @@ -850,25 +849,25 @@ inline void Communicate::gatherv(std::vector& l, std::vector& displ, int dest) { - int ierr = MPI_Gatherv(l.data(), l.size(), MPI_LONG, g.data(), counts.data(), displ.data(), MPI_LONG, dest, myMPI); + MPI_Gatherv(l.data(), l.size(), MPI_LONG, g.data(), counts.data(), displ.data(), MPI_LONG, dest, myMPI); } template<> inline void Communicate::gather(std::vector& l, std::vector& g, int dest) { - int ierr = MPI_Gather(l.data(), l.size(), MPI_DOUBLE, g.data(), l.size(), MPI_DOUBLE, dest, myMPI); + MPI_Gather(l.data(), l.size(), MPI_DOUBLE, g.data(), l.size(), MPI_DOUBLE, dest, myMPI); } template<> inline void Communicate::gather(std::vector& l, std::vector& g, int dest) { - int ierr = MPI_Gather(l.data(), l.size(), MPI_CHAR, g.data(), l.size(), MPI_CHAR, dest, myMPI); + MPI_Gather(l.data(), l.size(), MPI_CHAR, g.data(), l.size(), MPI_CHAR, dest, myMPI); } template<> inline void Communicate::gather(std::vector& l, std::vector& g, int dest) { - int ierr = MPI_Gather(l.data(), l.size(), MPI_INT, g.data(), l.size(), MPI_INT, dest, myMPI); + MPI_Gather(l.data(), l.size(), MPI_INT, g.data(), l.size(), MPI_INT, dest, myMPI); } template<> @@ -878,14 +877,13 @@ inline void Communicate::gatherv(PooledData& l, std::vector& displ, int dest) { - int ierr = - MPI_Gatherv(l.data(), l.size(), MPI_DOUBLE, g.data(), counts.data(), displ.data(), MPI_DOUBLE, dest, myMPI); + MPI_Gatherv(l.data(), l.size(), MPI_DOUBLE, g.data(), counts.data(), displ.data(), MPI_DOUBLE, dest, myMPI); } template<> inline void Communicate::gather(PooledData& l, PooledData& g, int dest) { - int ierr = MPI_Gather(l.data(), l.size(), MPI_DOUBLE, g.data(), l.size(), MPI_DOUBLE, dest, myMPI); + MPI_Gather(l.data(), l.size(), MPI_DOUBLE, g.data(), l.size(), MPI_DOUBLE, dest, myMPI); } template<> @@ -923,7 +921,7 @@ inline void Communicate::gsum(std::vector>& g) template<> inline void Communicate::gatherv(char* l, char* g, int n, std::vector& counts, std::vector& displ, int dest) { - int ierr = MPI_Gatherv(l, n, MPI_CHAR, g, counts.data(), displ.data(), MPI_CHAR, dest, myMPI); + MPI_Gatherv(l, n, MPI_CHAR, g, counts.data(), displ.data(), MPI_CHAR, dest, myMPI); } template<> @@ -939,8 +937,7 @@ inline void Communicate::scatterv(std::vector& sb, std::vector& displ, int source) { - int ierr = - MPI_Scatterv(sb.data(), counts.data(), displ.data(), MPI_CHAR, rb.data(), rb.size(), MPI_CHAR, source, myMPI); + MPI_Scatterv(sb.data(), counts.data(), displ.data(), MPI_CHAR, rb.data(), rb.size(), MPI_CHAR, source, myMPI); } template diff --git a/src/Numerics/codegen/gen_cartesian_tensor.py b/src/Numerics/codegen/gen_cartesian_tensor.py old mode 100644 new mode 100755 index 57f0ce921f..a8e97c58da --- a/src/Numerics/codegen/gen_cartesian_tensor.py +++ b/src/Numerics/codegen/gen_cartesian_tensor.py @@ -1,4 +1,4 @@ - +#! /usr/bin/env python3 # Generate angular tensors using symbolic expressions for the GTO's and derivatives # There are two steps to the code generation, and only the second is automated. @@ -12,8 +12,7 @@ # C. Apply clang-format on modified source files. -from collections import namedtuple, defaultdict -from sympy import * +from sympy import sympify, Symbol, symbols, diff # See the GaussianOrbitals notebook in the qmc_algorithms repo for more explanation, # especially about the normalization. @@ -860,7 +859,7 @@ def run_template(fname_in, fname_out, bodies): if key in bodies: line = bodies[key] else: - print 'Error, template item not found, key:',key, ' line = ',line + print('Error, template item not found, key:', key, ' line = ', line) out += line with open(fname_out, 'w') as f: @@ -904,11 +903,11 @@ def create_soa_cartesian_tensor_h(): if __name__ == '__main__': - #print gen_evaluate() - #print gen_evaluate_all() - #print gen_evaluate_with_hessian() - #print gen_evaluate_with_third_deriv() - #print gen_evaluate_third_deriv_only() + #print(gen_evaluate()) + #print(gen_evaluate_all()) + #print(gen_evaluate_with_hessian()) + #print(gen_evaluate_with_third_deriv()) + #print(gen_evaluate_third_deriv_only()) # Create CartesianTensor.h from CartesianTensor.h.in create_cartesian_tensor_h() diff --git a/src/Numerics/codegen/read_order.py b/src/Numerics/codegen/read_order.py old mode 100644 new mode 100755 index f2ad9e64fc..34b58c48d6 --- a/src/Numerics/codegen/read_order.py +++ b/src/Numerics/codegen/read_order.py @@ -1,4 +1,4 @@ - +#! /usr/bin/env python3 # Generate order of i,j,k indices from Gamess output # Also see the SETLAB routine in inputb.src for the ordering @@ -10,7 +10,7 @@ def count_vals(s): x,y,z = 0,0,0 mult = 1 for c,c1 in zip(s,s[1:]+' '): - #print 'c,c1',c,c1 + #print('c,c1', c, c1) if c.isdigit(): continue if c1.isdigit(): @@ -23,7 +23,7 @@ def count_vals(s): z += mult mult = 1 if not c.isdigit() and c not in ['S','X','Y','Z']: - print 'Error, unknown character',c + print('Error, unknown character', c) return x,y,z # order by max number of repeats, then x,y,z @@ -166,11 +166,11 @@ def read_order(fname): already_seen[order] = 1 #new_sum = x + y + z #if new_sum != current_sum: - # print ' # ',shell_name[new_sum] + # print(' # ', shell_name[new_sum]) # current_sum = new_sum - #print order,x,y,z - #print " ijk.append('%s')"%to_string(x,y,z) + #print(order, x, y, z) + #print(" ijk.append('%s')"%to_string(x,y,z)) return order_list if __name__ == "__main__": @@ -178,13 +178,13 @@ def read_order(fname): order_list = read_order('order.txt') # Create get_ijk for gen_cartesian_tensor.py - #print create_get_ijk(order_list) + #print(create_get_ijk(order_list)) # Create getABC for CartesianTensor.h.in - #print create_getABC(order_list) + #print(create_getABC(order_list)) # Create getABC for SoaCartesianTensor.h.in - #print create_getABC_SoA(order_list) + #print(create_getABC_SoA(order_list)) # Create order dictionary for PyscfToQmcpack.py in QMCTools - print create_gms_order_for_pyscf(order_list) + print(create_gms_order_for_pyscf(order_list)) diff --git a/src/Numerics/tests/gen_gto.py b/src/Numerics/tests/gen_gto.py index e3fba6793c..06a5cb5e68 100644 --- a/src/Numerics/tests/gen_gto.py +++ b/src/Numerics/tests/gen_gto.py @@ -11,24 +11,24 @@ def single_gaussian(): alpha_val = 3.0 r_val = 1.2 - print 'alpha = ',alpha_val - print 'r = ',r_val + print('alpha = ',alpha_val) + print('r = ',r_val) phi = exp(-alpha*r**2) - print phi - print 'f == ',phi.subs(alpha, alpha_val).subs(r,r_val) + print(phi) + print('f == ',phi.subs(alpha, alpha_val).subs(r,r_val)) d_phi = diff(phi, r) - print 'symbolic df = ',d_phi - print 'df == ',d_phi.subs(alpha, alpha_val).subs(r,r_val) + print('symbolic df = ',d_phi) + print('df == ',d_phi.subs(alpha, alpha_val).subs(r,r_val)) dd_phi = diff(phi, r, 2) - print 'symbolic d2f = ',dd_phi - print 'd2f == ',dd_phi.subs(alpha, alpha_val).subs(r,r_val) + print('symbolic d2f = ',dd_phi) + print('d2f == ',dd_phi.subs(alpha, alpha_val).subs(r,r_val)) d3d_phi = diff(phi, r, 3) - print 'symbolic d3f = ',d3d_phi - print 'd3f == ',d3d_phi.subs(alpha, alpha_val).subs(r,r_val) + print('symbolic d3f = ',d3d_phi) + print('d3f == ',d3d_phi.subs(alpha, alpha_val).subs(r,r_val)) CG_basis = namedtuple('CG_basis',['orbtype','nbasis','zeta','contraction_coeff']) @@ -118,7 +118,7 @@ def create_sym(ijk=[0,0,0]): norm = create_radial_gto_norm_symbolic() l_val = sum(ijk) norm_s = norm.subs({Symbol('i'):ijk[0], Symbol('j'):ijk[1],Symbol('k'):ijk[2], Symbol('L'):l_val}) - print 'norm_s',norm_s + print('norm_s',norm_s) norm = lambdify(Symbol('alpha'), norm_s) i = Symbol('i',integer=True) @@ -135,30 +135,30 @@ def eval_sym(cg_sym, norm, norm2, N_basis, c, alpha2, h_basis): cc = h_basis.contraction_coeff[i] cz = h_basis.zeta[i] cg_unroll = cg_unroll.subs(c[i+1],cc).subs(alpha2[i+1],cz).subs(norm2[i+1],norm(cz)) - print cc,cz,norm(cz),'normL',norm(1.0) + print(cc,cz,norm(cz),'normL',norm(1.0)) return cg_unroll def compute_from_sym(h_basis, ijk=[0,0,0]): cg_sym, norm, norm2, c, alpha2, N_basis = create_sym(ijk) - print 'norm',norm + print('norm',norm) cg = eval_sym(cg_sym, norm, norm2, N_basis, c, alpha2, h_basis) r = Symbol('r') x = Symbol('x') # setting x to 1.0 is important to compute just the radial part slist = {r:1.3, x:1.0} - print cg - print 'f = ',cg.subs(slist) + print(cg) + print('f = ',cg.subs(slist)) d_cg = diff(cg, r); - print 'df = ',d_cg.subs(slist) + print('df = ',d_cg.subs(slist)) dd_cg = diff(cg, r, 2); - print 'ddf = ',dd_cg.subs(slist) + print('ddf = ',dd_cg.subs(slist)) d3_cg = diff(cg, r, 3); - print 'd3f = ',d3_cg.subs(slist) + print('d3f = ',d3_cg.subs(slist)) # generated from read_order.py def get_ijk(): @@ -360,7 +360,7 @@ def run_template(fname_in, fname_out, bodies): if key in bodies: line = bodies[key] else: - print 'Error, template item not found, key:',key, ' line = ',line + print('Error, template item not found, key:',key, ' line = ',line) out += line with open(fname_out, 'w') as f: diff --git a/src/Numerics/tests/gen_ylm.py b/src/Numerics/tests/gen_ylm.py index bb4cacba17..3f8f0ee9d7 100644 --- a/src/Numerics/tests/gen_ylm.py +++ b/src/Numerics/tests/gen_ylm.py @@ -4,7 +4,7 @@ # Redirect output to ylm.inc ("python gen_ylm.py > ylm.inc") and adjust # the #ifdef in test_ylm.cpp -from sympy import mpmath +import mpmath import math def gen_spherical_harmonics(): @@ -59,7 +59,7 @@ def gen_spherical_harmonics(): """ fmt_values = ',\n '.join(["{ {%g, %g, %g}, %d, %d, %g, %g}"%(p[0],p[1],p[2],l,m,y.real,y.imag) for (p,l,m,y) in vals]) s = tmpl.format(N=len(vals), values=fmt_values) - print s + print(s) if __name__ == '__main__': gen_spherical_harmonics() diff --git a/src/Numerics/tests/test_OneDimCubicSplineLinearGrid.cpp b/src/Numerics/tests/test_OneDimCubicSplineLinearGrid.cpp index 0a6a73fb33..02b2a37efd 100644 --- a/src/Numerics/tests/test_OneDimCubicSplineLinearGrid.cpp +++ b/src/Numerics/tests/test_OneDimCubicSplineLinearGrid.cpp @@ -42,10 +42,8 @@ TEST_CASE("test oneDimCubicSplineLinearGrid", "[numerics]") for (int i = 0; i < check_xvals.size(); i++) { double r = check_xvals[i]; - double val = cubic_spline.splint(r); + double val = linear_grid_cubic_spline.splint(r); check_yvals.push_back(val); - - //std::cout << i << " r = " << r << " val = " << val << " " << check_yvals[i] << std::endl; } CHECK(check_yvals[0] == Approx(0.5)); diff --git a/src/Particle/HDFWalkerInput_0_4.cpp b/src/Particle/HDFWalkerInput_0_4.cpp index bb8af6dd6f..6175d19b0f 100644 --- a/src/Particle/HDFWalkerInput_0_4.cpp +++ b/src/Particle/HDFWalkerInput_0_4.cpp @@ -128,14 +128,19 @@ bool HDFWalkerInput_0_4::read_hdf5(const std::filesystem::path& h5name) size_t nw_in = 0; hdf_archive hin(myComm, false); //everone reads this - bool success = hin.open(h5name, H5F_ACC_RDONLY); + if (!hin.open(h5name, H5F_ACC_RDONLY)) + return false; //check if hdf and xml versions can work together HDFVersion aversion; hin.read(aversion, hdf::version); if (!(aversion < i_info.version)) { - int found_group = hin.is_group(hdf::main_state); + if (!hin.is_group(hdf::main_state)) + { + app_error() << " HDF5 group " << hdf::main_state << " not found in " << h5name << std::endl; + return false; + } hin.push(hdf::main_state); hin.read(nw_in, hdf::num_walkers); } @@ -192,27 +197,40 @@ bool HDFWalkerInput_0_4::read_hdf5_scatter(const std::filesystem::path& h5name) { size_t nw_in = 0; + bool success = false; if (myComm->rank() == 0) { hdf_archive hin(myComm); //everone reads this - bool success = hin.open(h5name, H5F_ACC_RDONLY); - //check if hdf and xml versions can work together - HDFVersion aversion; - - hin.read(aversion, hdf::version); - if (!(aversion < i_info.version)) + success = hin.open(h5name, H5F_ACC_RDONLY); + if (success) { - int found_group = hin.is_group(hdf::main_state); - hin.push(hdf::main_state); - hin.read(nw_in, hdf::num_walkers); - } - else - { - app_error() << " Mismatched version. xml = " << i_info.version << " hdf = " << aversion << std::endl; + //check if hdf and xml versions can work together + HDFVersion aversion; + + hin.read(aversion, hdf::version); + if (!(aversion < i_info.version)) + { + if (!hin.is_group(hdf::main_state)) + { + app_error() << " HDF5 group " << hdf::main_state << " not found in " << h5name << std::endl; + success = false; + } + else + { + hin.push(hdf::main_state); + hin.read(nw_in, hdf::num_walkers); + } + } + else + { + app_error() << " Mismatched version. xml = " << i_info.version << " hdf = " << aversion << std::endl; + } } } - myComm->barrier(); + mpi::bcast(*myComm, success); + if (!success) + return false; mpi::bcast(*myComm, nw_in); if (nw_in == 0) @@ -244,14 +262,21 @@ bool HDFWalkerInput_0_4::read_hdf5_scatter(const std::filesystem::path& h5name) Buffer_t posin(nw_in * nitems); std::vector weights_in(nw_in); bool has_weights{false}; + bool success2 = false; if (myComm->rank() == 0) { hdf_archive hin(myComm); - bool success = hin.open(h5name, H5F_ACC_RDONLY); - hin.push(hdf::main_state); - hin.readSlabReshaped(posin, dims, hdf::walkers); - has_weights = hin.readEntry(weights_in, hdf::walker_weights); + success2 = hin.open(h5name, H5F_ACC_RDONLY); + if (success2) + { + hin.push(hdf::main_state); + hin.readSlabReshaped(posin, dims, hdf::walkers); + has_weights = hin.readEntry(weights_in, hdf::walker_weights); + } } + mpi::bcast(*myComm, success2); + if (!success2) + return false; Buffer_t posout(counts[myComm->rank()]); std::vector weights_out(counts[myComm->rank()]); @@ -292,14 +317,21 @@ bool HDFWalkerInput_0_4::read_phdf5(const std::filesystem::path& h5name) hin.read(aversion, hdf::version); if (!(aversion < i_info.version)) { - int found_group = hin.is_group(hdf::main_state); - hin.push(hdf::main_state); - hin.read(nw_in, hdf::num_walkers); - if (nw_in == 0) + if (!hin.is_group(hdf::main_state)) { - app_error() << " No walkers in " << h5name << std::endl; + app_error() << " HDF5 group " << hdf::main_state << " not found in " << h5name << std::endl; success = false; } + else + { + hin.push(hdf::main_state); + hin.read(nw_in, hdf::num_walkers); + if (nw_in == 0) + { + app_error() << " No walkers in " << h5name << std::endl; + success = false; + } + } } else { @@ -327,8 +359,13 @@ bool HDFWalkerInput_0_4::read_phdf5(const std::filesystem::path& h5name) } hdf_archive hin(myComm, true); //everone reads this - success = hin.open(h5name, H5F_ACC_RDONLY); - int found_group = hin.is_group(hdf::main_state); + if (!hin.open(h5name, H5F_ACC_RDONLY)) + return false; + if (!hin.is_group(hdf::main_state)) + { + app_error() << " HDF5 group " << hdf::main_state << " not found in " << h5name << std::endl; + return false; + } hin.push(hdf::main_state); using Buffer_t = std::vector; diff --git a/src/Particle/LongRange/tests/test_StructFact.cpp b/src/Particle/LongRange/tests/test_StructFact.cpp index b50b8d12f4..c37eb742fb 100644 --- a/src/Particle/LongRange/tests/test_StructFact.cpp +++ b/src/Particle/LongRange/tests/test_StructFact.cpp @@ -36,13 +36,13 @@ TEST_CASE("StructFact", "[lrhandler]") lattice.LR_dim_cutoff = 125; const SimulationCell simulation_cell(lattice); - ParticleSet ref(simulation_cell); // handler needs ref.getSimulationCell().getKLists() + ParticleSet ref(simulation_cell); // handler needs ref.getSimulationCell().getKLists() SpeciesSet& tspecies = ref.getSpeciesSet(); - int upIdx = tspecies.addSpecies("u"); - int downIdx = tspecies.addSpecies("d"); + tspecies.addSpecies("u"); + tspecies.addSpecies("d"); - ref.create({3,1}); + ref.create({3, 1}); ref.R[0] = {0.0, 1.0, 2.0}; ref.R[1] = {1.0, 0.2, 3.0}; ref.R[2] = {0.3, 4.0, 1.4}; diff --git a/src/Particle/LongRange/tests/test_kcontainer.cpp b/src/Particle/LongRange/tests/test_kcontainer.cpp index 4edaaf5484..1dc356b9d5 100644 --- a/src/Particle/LongRange/tests/test_kcontainer.cpp +++ b/src/Particle/LongRange/tests/test_kcontainer.cpp @@ -169,8 +169,6 @@ TEST_CASE("kcontainer at twist in 2D", "[longrange]") TEST_CASE("kcontainer for diamond", "[longrange]") { - int ndim = 3; - using Real = QMCTraits::RealType; using FullPrecReal = QMCTraits::FullPrecRealType; diff --git a/src/Particle/ParticleSetPool.cpp b/src/Particle/ParticleSetPool.cpp index 86df3ecd6a..adcd243bae 100644 --- a/src/Particle/ParticleSetPool.cpp +++ b/src/Particle/ParticleSetPool.cpp @@ -101,6 +101,11 @@ bool ParticleSetPool::readSimulationCellXML(xmlNodePtr cur) return lattice_defined; } +void ParticleSetPool::createSimulationCellByLattice(const Lattice& lattice) +{ + simulation_cell_ = std::make_unique(lattice); +} + /** process an xml element * @param cur current xmlNodePtr * @return true, if successful. diff --git a/src/Particle/ParticleSetPool.h b/src/Particle/ParticleSetPool.h index 63f252a997..a1caad69da 100644 --- a/src/Particle/ParticleSetPool.h +++ b/src/Particle/ParticleSetPool.h @@ -53,6 +53,9 @@ class ParticleSetPool : public MPIObjectBase void output_particleset_info(Libxml2Document& doc, xmlNodePtr root); + ///return true, if the pool is empty + inline bool empty() const { return myPool.empty(); } + /** initialize the supercell shared by all the particle sets * * return value is never checked anywhere @@ -62,8 +65,8 @@ class ParticleSetPool : public MPIObjectBase */ bool readSimulationCellXML(xmlNodePtr cur); - ///return true, if the pool is empty - inline bool empty() const { return myPool.empty(); } + /// create simulation cell by a lattice. Used for unit tests. + void createSimulationCellByLattice(const Lattice& lattice); /** add a ParticleSet* to the pool with its ownership transferred * ParticleSet built outside the ParticleSetPool must be constructed with @@ -94,9 +97,6 @@ class ParticleSetPool : public MPIObjectBase /// get simulation cell const auto& getSimulationCell() const { return *simulation_cell_; } - /// set simulation cell - void setSimulationCell(const SimulationCell& simulation_cell) { *simulation_cell_ = simulation_cell; } - /** randomize a particleset particleset/@random='yes' && particleset@random_source exists */ void randomize(); @@ -106,7 +106,7 @@ class ParticleSetPool : public MPIObjectBase * * updated by * - readSimulationCellXML() parsing element - * - setSimulationCell() + * - createSimulationCellByLattice() */ std::unique_ptr simulation_cell_; /** List of ParticleSet owned diff --git a/src/Particle/SimulationCell.h b/src/Particle/SimulationCell.h index b1615dcf96..0a58582364 100644 --- a/src/Particle/SimulationCell.h +++ b/src/Particle/SimulationCell.h @@ -26,7 +26,7 @@ class SimulationCell public: using FullPrecReal = QMCTraits::FullPrecRealType; SimulationCell(); - SimulationCell(const Lattice& lattice); + explicit SimulationCell(const Lattice& lattice); const Lattice& getLattice() const { return lattice_; } const Lattice& getPrimLattice() const { return primitive_lattice_; } diff --git a/src/QMCDrivers/tests/CMakeLists.txt b/src/QMCDrivers/tests/CMakeLists.txt index f8251e5031..64572479e6 100644 --- a/src/QMCDrivers/tests/CMakeLists.txt +++ b/src/QMCDrivers/tests/CMakeLists.txt @@ -122,6 +122,8 @@ if(HAVE_MPI) qmcwfs qmcparticle qmcwfs_omptarget + spline2 + spline2_omptarget qmcparticle_omptarget qmcutil platform_omptarget_LA) diff --git a/src/QMCDrivers/tests/diffuse.py b/src/QMCDrivers/tests/diffuse.py index f3b730258e..382b8aaa2f 100644 --- a/src/QMCDrivers/tests/diffuse.py +++ b/src/QMCDrivers/tests/diffuse.py @@ -41,16 +41,16 @@ def drift_diffuse_func(r,F_i,chi,dt): scaled_chi_vals = chi_vals * math.sqrt(tau) -print 'One step' +print('One step') for r_val, chi_val in zip(R, scaled_chi_vals): rp_val = drift_diffuse_func(r_val, np.zeros(3), chi_val, tau) - print ['%.15g'%v for v in rp_val] + print(['%.15g'%v for v in rp_val]) # In test_vmc_omp, there are two steps taken - one for the initial 'randomize' step, # and one for for the actual VMC step. -print 'Two steps' +print('Two steps') for r_val, chi_val in zip(R, scaled_chi_vals): rp_val = drift_diffuse_func(r_val, np.zeros(3), chi_val, tau) rp2_val = drift_diffuse_func(rp_val, np.zeros(3), chi_val, tau) - print ['%.15g'%v for v in rp2_val] + print(['%.15g'%v for v in rp2_val]) diff --git a/src/QMCDrivers/tests/test_ConjugateGradient.cpp b/src/QMCDrivers/tests/test_ConjugateGradient.cpp index b745310c43..7c236d9d7b 100644 --- a/src/QMCDrivers/tests/test_ConjugateGradient.cpp +++ b/src/QMCDrivers/tests/test_ConjugateGradient.cpp @@ -117,7 +117,7 @@ TEST_CASE("ConjugateGradient", "[drivers]") ConjugateGradient cg; std::vector soln(np, 0); - int niterations = cg.run(ls, b, soln); + cg.run(ls, b, soln); for (int i = 0; i < np; i++) CHECK(soln[i] == Approx(x[i]).epsilon(0.001)); } diff --git a/src/QMCDrivers/tests/test_DMCBatched.cpp b/src/QMCDrivers/tests/test_DMCBatched.cpp index 70dbf61abb..b70fdb1e91 100644 --- a/src/QMCDrivers/tests/test_DMCBatched.cpp +++ b/src/QMCDrivers/tests/test_DMCBatched.cpp @@ -31,14 +31,6 @@ class DMCBatchedTest public: DMCBatchedTest() { up_dtest_ = std::make_unique(1); } - void testDependentObjectsValidAfterPopulationChange() - { - using namespace testing; - SetupDMCTest& dtest = get_dtest(); - } - - SetupDMCTest& get_dtest() { return *up_dtest_; } - private: UPtr up_dtest_; }; @@ -75,7 +67,8 @@ TEST_CASE("DMCDriver+QMCDriverNew integration", "[drivers]") DMCBatched dmcdriver(test_project, std::move(qmcdriver_input), nullptr, std::move(dmcdriver_input), walker_confs, MCPopulation(comm->size(), comm->rank(), *particle_pool.getParticleSet("e"), - wavefunction_pool.getWaveFunction().value(), hamiltonian_pool.getHamiltonian().value()), + wavefunction_pool.getWaveFunction().value(), + hamiltonian_pool.getHamiltonian().value()), rng_pool.getRngRefs(), comm); // setStatus must be called before process diff --git a/src/QMCDrivers/tests/test_WalkerControl.cpp b/src/QMCDrivers/tests/test_WalkerControl.cpp index 1968143b17..9d5e3689e8 100644 --- a/src/QMCDrivers/tests/test_WalkerControl.cpp +++ b/src/QMCDrivers/tests/test_WalkerControl.cpp @@ -61,8 +61,7 @@ void UnifiedDriverWalkerControlMPITest::testNewDistribution(std::vector& in std::vector& minus, std::vector& plus) { - int num_ranks = dpools_.comm->size(); - assert(initial_num_per_rank.size() == num_ranks); + assert(initial_num_per_rank.size() == dpools_.comm->size()); std::vector num_per_rank = initial_num_per_rank; std::vector fair_offset; wc_.determineNewWalkerPopulation(num_per_rank, fair_offset, minus, plus); diff --git a/src/QMCDrivers/tests/test_WalkerLogCollector.cpp b/src/QMCDrivers/tests/test_WalkerLogCollector.cpp index 32055e5eeb..e4e4624c2d 100644 --- a/src/QMCDrivers/tests/test_WalkerLogCollector.cpp +++ b/src/QMCDrivers/tests/test_WalkerLogCollector.cpp @@ -51,9 +51,7 @@ TEST_CASE("WalkerLogCollector::collect", "[estimators]") UPtrVector twfs; std::vector psets; - int num_walkers = 4; - int num_electrons = particle_pool.getParticleSet("e")->getTotalNum(); - int num_ions = particle_pool.getParticleSet("ion")->getTotalNum(); + int num_walkers = 4; for (int iw = 0; iw < num_walkers; ++iw) { diff --git a/src/QMCDrivers/tests/test_clone_manager.cpp b/src/QMCDrivers/tests/test_clone_manager.cpp index e06d9203eb..4011e83e66 100644 --- a/src/QMCDrivers/tests/test_clone_manager.cpp +++ b/src/QMCDrivers/tests/test_clone_manager.cpp @@ -50,8 +50,6 @@ class FakeUpdate : public QMCUpdateBase TEST_CASE("QMCUpdate", "[drivers]") { - Communicate* c = OHMMS::Controller; - const SimulationCell simulation_cell; MCWalkerConfiguration elec(simulation_cell); elec.setName("e"); @@ -78,11 +76,6 @@ TEST_CASE("QMCUpdate", "[drivers]") } -TEST_CASE("CloneManager", "[drivers]") -{ - Communicate* c = OHMMS::Controller; - - CloneManager cm; -} +TEST_CASE("CloneManager", "[drivers]") { CloneManager cm; } } // namespace qmcplusplus diff --git a/src/QMCDrivers/tests/test_walker_control.cpp b/src/QMCDrivers/tests/test_walker_control.cpp index dac7688027..65bab62601 100644 --- a/src/QMCDrivers/tests/test_walker_control.cpp +++ b/src/QMCDrivers/tests/test_walker_control.cpp @@ -326,7 +326,7 @@ struct WalkerControlMPITest wc.good_w.push_back(std::make_unique()); // wc.good_w.push_back(new Walker_t()); // wc.good_w.push_back(new Walker_t()); - int nwalkers_rank = wc.good_w.size(); + int nwalkers_rank = wc.good_w.size(); wc.good_w[nwalkers_rank - 1]->setWalkerID(c->size() + 5); wc.good_w[nwalkers_rank - 2]->setWalkerID(c->size() + 4); // wc.good_w[nwalkers_rank - 3]->setWalkerID(c->size() + 3); @@ -341,7 +341,6 @@ struct WalkerControlMPITest { //wc.bad_w.push_back(wc.good_w[0]); //wc.bad_w.push_back(wc.good_w[1]); - int nwalkers_rank = wc.good_w.size(); //wc.good_w.pop_back(); //wc.good_w.pop_back(); //wc.ncopy_w.pop_back(); diff --git a/src/QMCHamiltonians/CoulombPBCAA.cpp b/src/QMCHamiltonians/CoulombPBCAA.cpp index 1c0dc8d951..3b340fa2d3 100644 --- a/src/QMCHamiltonians/CoulombPBCAA.cpp +++ b/src/QMCHamiltonians/CoulombPBCAA.cpp @@ -158,7 +158,8 @@ void CoulombPBCAA::updateSource(ParticleSet& s) eL = evalLR(s); eS = evalSR(s); } - new_value_ = value_ = eL + eS + myConst; + value_ = eL + eS + myConst; + new_value_ = value_; } #if !defined(REMOVE_TRACEMANAGER) @@ -186,6 +187,9 @@ void CoulombPBCAA::deleteParticleQuantities() void CoulombPBCAA::informOfPerParticleListener() { // turnOnParticleSK is written so it can be called again and again. + if (use_offload_) + throw UniformCommunicateError( + "CoulombPBCAA cannot support omptarget and per particle reporting, set CoulombPBCAA and ParticleSet A to no!"); Ps.turnOnPerParticleSK(); OperatorBase::informOfPerParticleListener(); } @@ -239,42 +243,27 @@ void CoulombPBCAA::mw_evaluatePerParticle(const RefVectorWithLeader(); auto& p_leader = p_list.getLeader(); assert(this == &o_list.getLeader()); - auto num_centers = (is_active ? p_leader.getTotalNum() : Ps.getTotalNum()); + // This may break ion ion for listeners + + auto num_centers = (o_leader.is_active ? p_leader.getTotalNum() : Ps.getTotalNum()); + auto name(o_leader.getName()); Vector& v_sample = o_leader.mw_res_handle_.getResource().v_sample; const auto& pp_consts = o_leader.mw_res_handle_.getResource().pp_consts; auto num_species = p_leader.getSpeciesSet().getTotalNum(); v_sample.resize(num_centers); - auto current_value = o_leader.getValue(); + // This lambda is mostly about getting a handle on what is being // touched by the per particle evaluation. // v_sample is updated as a side effect - auto evaluate_walker = [num_species, num_centers, name, &v_sample, &pp_consts](const CoulombPBCAA& cpbcaa, - const ParticleSet& pset) -> RealType { + auto evaluate_walker = [num_species, num_centers, name, &v_sample, + &pp_consts](const int iw, const CoulombPBCAA& cpbcaa, const ParticleSet& pset, + Matrix& pp_sr_values) -> RealType { mRealType Vsr = 0.0; mRealType Vlr = 0.0; mRealType Vc = cpbcaa.myConst; - v_sample = 0.0; //.begin(), v_sample.end(), 0.0); - { - //SR - const auto& d_aa(pset.getDistTableAA(cpbcaa.d_aa_ID)); - RealType z; - for (int ipart = 1; ipart < num_centers; ipart++) - { - z = .5 * cpbcaa.Zat[ipart]; - const auto& dist = d_aa.getDistRow(ipart); - for (int jpart = 0; jpart < ipart; ++jpart) - { - RealType pairpot = z * cpbcaa.Zat[jpart] * cpbcaa.rVs->splint(dist[jpart]) / dist[jpart]; - v_sample[ipart] += pairpot; - v_sample[jpart] += pairpot; - Vsr += pairpot; - } - } - Vsr *= 2.0; - } + v_sample.zero(); { - //LR const StructFact& PtclRhoK(pset.getSK()); if (PtclRhoK.SuperCellEnum == SUPERCELL_SLAB) { @@ -288,6 +277,10 @@ void CoulombPBCAA::mw_evaluatePerParticle(const RefVectorWithLeader TraceManager::trace_tol) - { - app_log() << "accumtest: CoulombPBCAA::evaluate()" << std::endl; - app_log() << "accumtest: tot:" << Vnow << std::endl; - app_log() << "accumtest: sum:" << Vsum << std::endl; - throw std::runtime_error("Trace check failed"); - } - if (std::abs(Vcsum - Vcnow) > TraceManager::trace_tol) - { - app_log() << "accumtest: CoulombPBCAA::evalConsts()" << std::endl; - app_log() << "accumtest: tot:" << Vcnow << std::endl; - app_log() << "accumtest: sum:" << Vcsum << std::endl; - throw std::runtime_error("Trace check failed"); - } -#endif + // Legacy here assigns value to this walker coulombPBCAA return value; }; + Matrix pp_sr_values; + if (o_leader.is_active) + { + if (use_offload_) + pp_sr_values = mw_evalSRPerParticle_offload(o_list, p_list); + else + pp_sr_values = mw_evalSRPerParticle(o_list, p_list); - if (is_active) for (int iw = 0; iw < o_list.size(); iw++) { auto& coulomb_aa = o_list.getCastedElement(iw); - coulomb_aa.value_ = evaluate_walker(coulomb_aa, p_list[iw]); + coulomb_aa.value_ = evaluate_walker(iw, coulomb_aa, p_list[iw], pp_sr_values); for (const ListenerVector& listener : listeners) listener.report(iw, name, v_sample); } + } else { auto& o_leader = o_list.getCastedLeader(); assert(!o_leader.is_active); + for (auto& samp : v_sample) samp = 0.5 * o_leader.value_; //these static parts of the QMCHamiltonian don't change we just //copy them every time and send them to the listeners to preserve //a common design between per particle hamiltonian energy values for (int iw = 0; iw < o_list.size(); iw++) + { + auto& coulomb_aa = o_list.getCastedElement(iw); + coulomb_aa.value_ = o_leader.value_; for (const ListenerVector& listener : listeners_ions) listener.report(iw, name, v_sample); + } } } @@ -722,6 +707,7 @@ std::vector CoulombPBCAA::mw_evalSR_offload(const RefVec std::fill_n(values_offload.data(), nw, 0); auto value_ptr = values_offload.data(); values_offload.updateTo(); + for (size_t ichunk = 0; ichunk < num_chunks; ichunk++) { const size_t first = ichunk * chunk_size; @@ -762,6 +748,51 @@ std::vector CoulombPBCAA::mw_evalSR_offload(const RefVec return values; } +Matrix CoulombPBCAA::mw_evalSRPerParticle_offload( + const RefVectorWithLeader& o_list, + const RefVectorWithLeader& p_list) +{ + throw std::runtime_error( + "CoulombPBCAA_offload and estimators requiring per particle energies are not currently supported!"); + + return {}; +} + +Matrix CoulombPBCAA::mw_evalSRPerParticle(const RefVectorWithLeader& o_list, + const RefVectorWithLeader& p_list) +{ + auto& o_leader = o_list.getCastedLeader(); + auto& p_leader = p_list.getLeader(); + const size_t total_num = p_leader.getTotalNum(); + const int num_walkers = o_list.size(); + Matrix pp_sr_values(total_num, num_walkers); + + auto num_centers = p_leader.getTotalNum(); + + for (int iw = 0; iw < num_walkers; ++iw) + { + ParticleSet& pset = p_list[iw]; + const auto& d_aa(pset.getDistTableAA(o_leader.d_aa_ID)); + RealType z; + + for (int ipart = 0; ipart < num_centers; ipart++) + { + z = 0.5 * o_leader.Zat[ipart]; + const auto& dist_row = d_aa.getDistRow(ipart); + for (int jpart = 0; jpart < ipart; ++jpart) + { + if (ipart == jpart) + continue; + const auto& distance = dist_row[jpart]; + RealType pairpot = z * o_leader.Zat[jpart] * o_leader.rVs->splint(distance) / distance; + pp_sr_values(ipart, iw) += pairpot; + pp_sr_values(jpart, iw) += pairpot; + } + } + } + return pp_sr_values; +} + CoulombPBCAA::Return_t CoulombPBCAA::evalLR(const ParticleSet& P) const { ScopedTimer local_timer(evalLR_timer_); @@ -854,5 +885,8 @@ void CoulombPBCAA::releaseResource(ResourceCollection& collection, collection.takebackResource(o_leader.mw_res_handle_); } -std::unique_ptr CoulombPBCAA::makeClone(ParticleSet& qp) const { return std::make_unique(*this); } +std::unique_ptr CoulombPBCAA::makeClone(ParticleSet& qp) const +{ + return std::make_unique(*this); +} } // namespace qmcplusplus diff --git a/src/QMCHamiltonians/CoulombPBCAA.h b/src/QMCHamiltonians/CoulombPBCAA.h index 19ea69133b..f86a9c0908 100644 --- a/src/QMCHamiltonians/CoulombPBCAA.h +++ b/src/QMCHamiltonians/CoulombPBCAA.h @@ -242,6 +242,16 @@ struct CoulombPBCAA : public OperatorDependsOnlyOnParticleSet, public ForceBase * \param[out] pp_consts constant values for the particles self interaction */ void evalPerParticleConsts(Vector& pp_consts) const; + + /** Currently mostly copy paste of mw_evalSR_offload + * but would require branching in OFFLOAD section + * does additional data movement + */ + static Matrix mw_evalSRPerParticle_offload(const RefVectorWithLeader& o_list, + const RefVectorWithLeader& p_list); + + static Matrix mw_evalSRPerParticle(const RefVectorWithLeader& o_list, + const RefVectorWithLeader& p_list); }; } // namespace qmcplusplus diff --git a/src/QMCHamiltonians/CoulombPotentialFactory.cpp b/src/QMCHamiltonians/CoulombPotentialFactory.cpp index 0dbf32fd35..068a1bfeb2 100644 --- a/src/QMCHamiltonians/CoulombPotentialFactory.cpp +++ b/src/QMCHamiltonians/CoulombPotentialFactory.cpp @@ -125,7 +125,15 @@ void HamiltonianFactory::addCoulombPotential(xmlNodePtr cur) << std::endl; return; } + // In my opion the ParticleSet should know whether its quantum or + // not. In fact in CoulombPBCAA's attached to quantum particule + // sets are refered to as active and ones with classical + // particlesets are not. The assumption here is that classic + // particles never change position during a qmcrun. bool quantum = (sourceInp == targetPtcl.getName()); + app_summary() << " AA ParticleSet: " << sourceInp << " dynamic particle set: " << (quantum ? "true" : "false") + << std::endl; + if (applyPBC) { if (use_gpu.empty()) diff --git a/src/QMCHamiltonians/tests/MinimalHamiltonianPool.cpp b/src/QMCHamiltonians/tests/MinimalHamiltonianPool.cpp index d5c9daea26..e1b3ab7583 100644 --- a/src/QMCHamiltonians/tests/MinimalHamiltonianPool.cpp +++ b/src/QMCHamiltonians/tests/MinimalHamiltonianPool.cpp @@ -27,6 +27,20 @@ HamiltonianPool MinimalHamiltonianPool::make_hamWithEE(Communicate* comm, return hpool; } +HamiltonianPool MinimalHamiltonianPool::makeHamWithEI(Communicate* comm, + ParticleSetPool& particle_pool, + WaveFunctionPool& wavefunction_pool) +{ + HamiltonianPool hpool(particle_pool, wavefunction_pool, comm); + Libxml2Document doc; + doc.parseFromString(hamiltonian_ei_xml); + + xmlNodePtr root = doc.getRoot(); + hpool.put(root); + + return hpool; +} + HamiltonianPool MinimalHamiltonianPool::makeHamWithEEEI(Communicate* comm, ParticleSetPool& particle_pool, WaveFunctionPool& wavefunction_pool) diff --git a/src/QMCHamiltonians/tests/MinimalHamiltonianPool.h b/src/QMCHamiltonians/tests/MinimalHamiltonianPool.h index de72c97002..bea12edbcc 100644 --- a/src/QMCHamiltonians/tests/MinimalHamiltonianPool.h +++ b/src/QMCHamiltonians/tests/MinimalHamiltonianPool.h @@ -28,6 +28,12 @@ class MinimalHamiltonianPool )"; + static constexpr const char* const hamiltonian_ei_xml = R"( + + + + )"; + static constexpr const char* const hamiltonian_eeei_xml = R"( @@ -58,6 +64,13 @@ class MinimalHamiltonianPool static HamiltonianPool make_hamWithEE(Communicate* comm, ParticleSetPool& particle_pool, WaveFunctionPool& wavefunction_pool); + + /// make a HamitonianPool with a primary hamiltonian with Coulombic electron electron interaction + static HamiltonianPool makeHamWithEI(Communicate* comm, + ParticleSetPool& particle_pool, + WaveFunctionPool& wavefunction_pool); + + /** make a HamitonianPool with a primary hamiltonian with Coulombic electron * electron interaction and electron ion interaction */ diff --git a/src/QMCHamiltonians/tests/test_NonLocalECPotential.cpp b/src/QMCHamiltonians/tests/test_NonLocalECPotential.cpp index 71105dd06b..1ae8d92df8 100644 --- a/src/QMCHamiltonians/tests/test_NonLocalECPotential.cpp +++ b/src/QMCHamiltonians/tests/test_NonLocalECPotential.cpp @@ -122,7 +122,7 @@ TEST_CASE("NonLocalECPotential", "[hamiltonian]") elec.createSK(); elec.resetGroups(); - const int ei_table_index = elec.addTable(ions); + elec.addTable(ions); elec.update(); ParticleSet elec2(elec); diff --git a/src/QMCHamiltonians/tests/test_PairCorrEstimator.cpp b/src/QMCHamiltonians/tests/test_PairCorrEstimator.cpp index 4858459caf..b2ad604359 100644 --- a/src/QMCHamiltonians/tests/test_PairCorrEstimator.cpp +++ b/src/QMCHamiltonians/tests/test_PairCorrEstimator.cpp @@ -130,9 +130,8 @@ TEST_CASE("Pair Correlation", "[hamiltonian]") elec->get(std::cout); // print particleset info to stdout // Set up the distance table, match expected layout - const int ee_table_id = elec->addTable(*elec); + elec->addTable(*elec); - const auto& dii(elec->getDistTable(ee_table_id)); elec->update(); // distance table evaluation here // Make a PairCorrEstimator, call put() to set up internals @@ -183,13 +182,13 @@ TEST_CASE("Pair Correlation", "[hamiltonian]") // Nearest neighbor peak (ud) | Distance = 1 const int bin_nn = 49; - REQUIRE(std::fabs(gofr[49] - 0.00000000) < eps); + REQUIRE(std::fabs(gofr[bin_nn] - 0.00000000) < eps); REQUIRE(std::fabs(gofr[148] - 23.6361163) < eps); REQUIRE(std::fabs(gofr[247] - 0.00000000) < eps); // 2nd-nearest neighbor peak (uu/dd) | Distance = sqrt(2) const int bin_2n = 70; - REQUIRE(std::fabs(gofr[70] - 15.536547) < eps); + REQUIRE(std::fabs(gofr[bin_2n] - 15.536547) < eps); REQUIRE(std::fabs(gofr[169] - 0.0000000) < eps); REQUIRE(std::fabs(gofr[268] - 15.536547) < eps); diff --git a/src/QMCHamiltonians/tests/test_QMCHamiltonian.cpp b/src/QMCHamiltonians/tests/test_QMCHamiltonian.cpp index 8b0e9c5a38..f53a109ddd 100644 --- a/src/QMCHamiltonians/tests/test_QMCHamiltonian.cpp +++ b/src/QMCHamiltonians/tests/test_QMCHamiltonian.cpp @@ -17,6 +17,7 @@ #include #include #include +#include #include "TestListenerFunction.h" #include "Utilities/ResourceCollection.h" #include "Utilities/StlPrettyPrint.hpp" @@ -57,6 +58,7 @@ TEST_CASE("QMCHamiltonian::flex_evaluate", "[hamiltonian]") //TODO: Would be nice to check some values but I think the system needs a little more setup } +#ifndef ENABLE_OFFLOAD /** QMCHamiltonian + Hamiltonians with listeners integration test */ TEST_CASE("integrateListeners", "[hamiltonian]") @@ -67,16 +69,20 @@ TEST_CASE("integrateListeners", "[hamiltonian]") auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm); auto wavefunction_pool = MinimalWaveFunctionPool::make_diamondC_1x1x1(runtime_options, comm, particle_pool); auto hamiltonian_pool = MinimalHamiltonianPool::makeHamWithEEEI(comm, particle_pool, wavefunction_pool); - auto& pset_target = *(particle_pool.getParticleSet("e")); + + auto& pset_target = *(particle_pool.getParticleSet("e")); //auto& species_set = pset_target.getSpeciesSet(); //auto& spo_map = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap(); TrialWaveFunction& psi(wavefunction_pool.getWaveFunction().value()); + // THe shadow hams are the non per particle hamiltonians + UPtrVector shadow_hams; UPtrVector hams; UPtrVector twfs; std::vector psets; QMCHamiltonian& ham(hamiltonian_pool.getHamiltonian().value()); + QMCHamiltonian& shadow_ham(hamiltonian_pool.getHamiltonian().value()); // This must be done before clones otherwise the clone particle sets do not have the correct state. ham.informOperatorsOfListener(); @@ -90,6 +96,7 @@ TEST_CASE("integrateListeners", "[hamiltonian]") psets.back().randomizeFromSource(*particle_pool.getParticleSet("ion")); twfs.emplace_back(psi.makeClone(psets.back())); hams.emplace_back(ham.makeClone(psets.back(), *twfs.back())); + shadow_hams.emplace_back(shadow_ham.makeClone(psets.back(), *twfs.back())); } RefVector ham_refs = convertUPtrToRefVector(hams); @@ -99,6 +106,15 @@ TEST_CASE("integrateListeners", "[hamiltonian]") ham_list.getLeader().createResource(ham_res); ResourceCollectionTeamLock ham_lock(ham_res, ham_list); + + RefVector shadow_ham_refs = convertUPtrToRefVector(shadow_hams); + RefVectorWithLeader shadow_ham_list{shadow_ham_refs[0], shadow_ham_refs}; + + ResourceCollection shadow_ham_res("shadow_ham_res"); + ham_list.getLeader().createResource(shadow_ham_res); + ResourceCollectionTeamLock shadow_ham_lock(shadow_ham_res, shadow_ham_list); + + Matrix kinetic(num_walkers, num_electrons); Matrix local_pots(num_walkers, num_electrons); Matrix local_nrg(num_walkers, num_electrons); @@ -201,89 +217,144 @@ TEST_CASE("integrateListeners", "[hamiltonian]") } ParticleSet::mw_update(p_list); - - auto energies = QMCHamiltonian::mw_evaluate(ham_list, twf_list, p_list); - - CHECK(ham_list[0].getLocalEnergy() == energies[0]); - CHECK(ham_list[1].getLocalEnergy() == energies[1]); - CHECK(ham_list[0].getLocalEnergy() == p_list[0].PropertyList[WP::LOCALENERGY]); - CHECK(ham_list[1].getLocalEnergy() == p_list[1].PropertyList[WP::LOCALENERGY]); - - if constexpr (generate_test_data) + ParticleSet::mw_donePbyP(p_list); + + auto energies = QMCHamiltonian::mw_evaluate(ham_list, twf_list, p_list); + auto shadow_energies = QMCHamiltonian::mw_evaluate(shadow_ham_list, twf_list, p_list); + + CHECK(ham_list[0].getLocalEnergy() == Approx(energies[0])); + CHECK(ham_list[1].getLocalEnergy() == Approx(energies[1])); + CHECK(ham_list[0].getLocalEnergy() == Approx(p_list[0].PropertyList[WP::LOCALENERGY])); + CHECK(ham_list[1].getLocalEnergy() == Approx(p_list[1].PropertyList[WP::LOCALENERGY])); + + CHECK(shadow_energies[0] == Approx(energies[0])); + CHECK(shadow_energies[3] == Approx(energies[3])); + + // if constexpr (generate_test_data) + // { + std::vector vector_kinetic; + std::copy(kinetic.begin(), kinetic.end(), std::back_inserter(vector_kinetic)); + std::cout << " size kinetic: " << vector_kinetic.size() << '\n'; + std::cout << " std::vector kinetic_ref_vector = " << NativePrint(vector_kinetic) << ";\n"; + + std::vector vector_pots; + std::copy(local_pots.begin(), local_pots.end(), std::back_inserter(vector_pots)); + std::cout << " size potentials: " << vector_pots.size() << '\n'; + std::cout << " std::vector potential_ref_vector = " << NativePrint(vector_pots) << ";\n"; + + std::vector vector_ions; + std::copy(ion_pots.begin(), ion_pots.end(), std::back_inserter(vector_ions)); + std::cout << " size ion potentials: " << vector_ions.size() << '\n'; + std::cout << " std::vector ion_potential_ref_vector = " << NativePrint(vector_ions) << ";\n"; + // } + // else + // { + std::vector kinetic_ref_vector = { + -0.5, -0, -0, -0, -0, -0, -0, -0, -0, -0.5, -0, -0, -0, -0, -0, -0, + -0, -0, -0.5, -0, -0, -0, -0, -0, -0, -0, -0, -0.5, -0, -0, -0, -0, + }; + std::vector potential_ref_vector = { + -0.4304473087, -0.2378402043, -0.9860844189, -0.0820123167, -0.8099649729, -0.9536881935, -0.4498805799, + -0.4415831922, -0.9407454120, -0.6449453974, -2.2406055597, -1.1945141119, 0.0409778662, -0.1860728551, + -0.1374062575, -0.8808210486, 0.3020427954, 0.3772186874, -0.1128013266, -0.5531326791, 0.4633263488, + 0.3185034177, 0.3001851179, -0.4555109959, -0.2190705541, -0.7140044624, -1.6416141872, 0.1718039404, + -0.7621644841, 0.2606962685, -0.1486035803, -1.0017470362, + }; + std::vector ion_potential_ref_vector = { + 0.04332125187, 0.173753351, -0.9332901239, -1.323815107, 1.695662975, 0.5990064144, 0.1634206772, -1.207304001, + }; + + std::size_t num_data = num_electrons * num_walkers; + for (std::size_t id = 0; id < num_data; ++id) { - std::vector vector_kinetic; - std::copy(kinetic.begin(), kinetic.end(), std::back_inserter(vector_kinetic)); - std::cout << " size kinetic: " << vector_kinetic.size() << '\n'; - std::cout << " std::vector kinetic_ref_vector = " << NativePrint(vector_kinetic) << ";\n"; - - std::vector vector_pots; - std::copy(local_pots.begin(), local_pots.end(), std::back_inserter(vector_pots)); - std::cout << " size potentials: " << vector_pots.size() << '\n'; - std::cout << " std::vector potential_ref_vector = " << NativePrint(vector_pots) << ";\n"; - - std::vector vector_ions; - std::copy(ion_pots.begin(), ion_pots.end(), std::back_inserter(vector_ions)); - std::cout << " size ion potentials: " << vector_ions.size() << '\n'; - std::cout << " std::vector ion_potential_ref_vector = " << NativePrint(vector_ions) << ";\n"; + INFO("id : " << id); + CHECK(kinetic_ref_vector[id] == Approx(kinetic(id))); } - else - { - std::vector kinetic_ref_vector = { - -0.5, -0, -0, -0, -0, -0, -0, -0, -0, -0.5, -0, -0, -0, -0, -0, -0, - -0, -0, -0.5, -0, -0, -0, -0, -0, -0, -0, -0, -0.5, -0, -0, -0, -0, - }; - std::vector potential_ref_vector = { - -0.4304472804, -0.2378402054, -0.9860844016, -0.08201235533, -0.8099648952, -0.9536881447, -0.4498806596, - -0.4415832162, -0.9407452345, -0.6449454427, -2.240605593, -1.194514155, 0.04097786546, -0.1860728562, - -0.1374063194, -0.8808210492, 0.3020428121, 0.3772183955, -0.112801373, -0.5531326532, 0.4633262753, - 0.3185032904, 0.3001851439, -0.4555109739, -0.2190704495, -0.7140043378, -1.641614318, 0.1718038917, - -0.7621642947, 0.2606962323, -0.1486036181, -1.001747012, - }; - std::vector ion_potential_ref_vector = { - 0.04332125187, 0.173753351, -0.9332901239, -1.323815107, 1.695662975, 0.5990064144, 0.1634206772, -1.207304001, - }; - std::size_t num_data = num_electrons * num_walkers; - for (std::size_t id = 0; id < num_data; ++id) - { - INFO("id : " << id); - CHECK(kinetic_ref_vector[id] == Approx(kinetic(id))); - } + auto& local_ostream = app_log(); - for (std::size_t id = 0; id < num_data; ++id) + auto dump_particle_pots = [&local_ostream](const auto& local_pots, int row) { + local_ostream << "Walker: " << row << " "; + for (int i = 0; i < local_pots.cols(); ++i) + local_ostream << *(local_pots[row] + i) << ", "; + local_ostream << '\n'; + auto sum = std::accumulate(local_pots[row], local_pots[row] + local_pots.cols(), 0.0); + local_ostream << "sum: " << sum << '\n'; + }; + + auto dump_particle_pos = [&local_ostream](const RefVector& p_sets) { + for (int iptcls = 0; iptcls < p_sets.size(); ++iptcls) { - INFO("id : " << id); - CHECK(potential_ref_vector[id] == Approx(local_pots(id))); + auto& p_set = p_sets[iptcls].get(); + auto nptcls = p_set.getTotalNum(); + local_ostream << "Positions for walker:" << iptcls << " "; + for (int ip = 0; ip < nptcls; ++ip) + { + local_ostream << p_set.R[ip] << " :\n "; + } + local_ostream << '\n'; } + }; - std::size_t num_data_ions = num_ions * num_walkers; - for (std::size_t id = 0; id < num_data_ions; ++id) + auto dump_dist_table = [&local_ostream](const RefVector& p_sets, int d_aa_ID) { + for (int iptcls = 0; iptcls < p_sets.size(); ++iptcls) { - INFO("id : " << id); - CHECK(ion_potential_ref_vector[id] == Approx(ion_pots(id))); + auto& p_set = p_sets[iptcls].get(); + auto nptcls = p_set.getTotalNum(); + local_ostream << "distance table for walker:" << iptcls << "\n"; + auto& d_aa = p_set.getDistTableAA(d_aa_ID); + for (int ipart = 1; ipart < nptcls; ++ipart) + local_ostream << NativePrint(d_aa.getDistRow(ipart)) << '\n'; } + }; - // When only EE and EI coulomb potentials the local energy is just the sum of - // the local_pots and kinetic - auto sum_local_pots = std::accumulate(local_pots.begin(), local_pots.end(), 0.0); - auto sum_kinetic = std::accumulate(kinetic.begin(), kinetic.end(), 0.0); - auto sum_local_nrg = std::accumulate(local_nrg.begin(), local_nrg.end(), 0.0); - CHECK(sum_local_nrg == Approx(sum_local_pots + sum_kinetic)); + app_log() << "--test_QMCHAMILTONIAN_DUMP--\n"; + dump_particle_pos(p_list); + for (int ip = 0; ip < local_pots.rows(); ++ip) + dump_particle_pots(local_pots, ip); + dump_dist_table(p_list, 0); - // Here we test consistency between the per particle energies and the per hamiltonian energies - typename decltype(energies)::value_type hamiltonian_local_nrg_sum = 0.0; - typename decltype(energies)::value_type energies_sum = 0.0; - for (int iw = 0; iw < num_walkers; ++iw) - { - hamiltonian_local_nrg_sum += ham_list[iw].getLocalEnergy(); - energies_sum += energies[iw]; - } - // the QMCHamiltonian.getLocalEnergy() contains the ion_potential as well. - sum_local_nrg += std::accumulate(ion_pots.begin(), ion_pots.end(), 0.0); - CHECK(sum_local_nrg == Approx(hamiltonian_local_nrg_sum)); - CHECK(sum_local_nrg == Approx(energies_sum)); + for (std::size_t id = 0; id < num_data; ++id) + { + INFO("id : " << id); + CHECK(potential_ref_vector[id] == Approx(local_pots(id))); + } + + std::size_t num_data_ions = num_ions * num_walkers; + for (std::size_t id = 0; id < num_data_ions; ++id) + { + INFO("id : " << id); + CHECK(ion_potential_ref_vector[id] == Approx(ion_pots(id))); + } + + // When only EE and EI coulomb potentials the local energy is just the sum of + // the local_pots and kinetic + auto sum_local_pots = std::accumulate(local_pots.begin(), local_pots.end(), 0.0); + auto sum_kinetic = std::accumulate(kinetic.begin(), kinetic.end(), 0.0); + auto sum_local_nrg = std::accumulate(local_nrg.begin(), local_nrg.end(), 0.0); + CHECK(sum_local_nrg == Approx(sum_local_pots + sum_kinetic)); + + // Here we test consistency between the per particle energies and the per hamiltonian energies + typename decltype(energies)::value_type hamiltonian_local_nrg_sum = 0.0; + typename decltype(energies)::value_type energies_sum = 0.0; + typename decltype(shadow_energies)::value_type shadow_energies_sum = 0.0; + + for (int iw = 0; iw < num_walkers; ++iw) + { + auto hamiltonian_local_energy = ham_list[iw].getLocalEnergy(); + std::cout << "Walker: " << iw << " hamiltonian_local_energy (" << hamiltonian_local_energy + << ") shadow_energy: " << shadow_ham_list[iw].getLocalEnergy() << "\n"; + hamiltonian_local_nrg_sum += ham_list[iw].getLocalEnergy(); + energies_sum += energies[iw]; + shadow_energies_sum += shadow_energies[iw]; } -} + // the QMCHamiltonian.getLocalEnergy() contains the ion_potential as well. + sum_local_nrg += std::accumulate(ion_pots.begin(), ion_pots.end(), 0.0); + CHECK(sum_local_nrg == Approx(hamiltonian_local_nrg_sum)); + CHECK(sum_local_nrg == Approx(energies_sum)); + //} +} +#endif } // namespace qmcplusplus diff --git a/src/QMCHamiltonians/tests/test_RotatedSPOs_NLPP.cpp b/src/QMCHamiltonians/tests/test_RotatedSPOs_NLPP.cpp index c49cde9547..9aeee2e8ca 100644 --- a/src/QMCHamiltonians/tests/test_RotatedSPOs_NLPP.cpp +++ b/src/QMCHamiltonians/tests/test_RotatedSPOs_NLPP.cpp @@ -59,8 +59,7 @@ void test_hcpBe_rotation(bool use_single_det, bool use_nlpp_batched) lattice.R(2, 2) = 6.78114995; - const SimulationCell simulation_cell(lattice); - pp.setSimulationCell(simulation_cell); + pp.createSimulationCellByLattice(lattice); auto elec_ptr = std::make_unique(pp.getSimulationCell()); auto& elec(*elec_ptr); auto ions_uptr = std::make_unique(pp.getSimulationCell()); @@ -246,7 +245,7 @@ void test_hcpBe_rotation(bool use_single_det, bool use_nlpp_batched) NONLOCALECP }; - double local_pp = h->getComponent(LOCALECP)->evaluate(psi, elec); + h->getComponent(LOCALECP)->evaluate(psi, elec); Vector dlogpsi2(2); Vector dhpsioverpsi2(2); diff --git a/src/QMCHamiltonians/tests/test_SkAllEstimator.cpp b/src/QMCHamiltonians/tests/test_SkAllEstimator.cpp index ae5d9389b2..c479dbd6f6 100644 --- a/src/QMCHamiltonians/tests/test_SkAllEstimator.cpp +++ b/src/QMCHamiltonians/tests/test_SkAllEstimator.cpp @@ -179,9 +179,8 @@ TEST_CASE("SkAll", "[hamiltonian]") // Set up the distance table, match expected layout - const int ee_table_id = elec->addTable(*elec); + elec->addTable(*elec); - const auto& dii(elec->getDistTable(ee_table_id)); elec->update(); // distance table evaluation here // Check that the skall xml block is valid diff --git a/src/QMCHamiltonians/tests/test_bare_kinetic.cpp b/src/QMCHamiltonians/tests/test_bare_kinetic.cpp index cc200fde6d..9a4f05d68b 100644 --- a/src/QMCHamiltonians/tests/test_bare_kinetic.cpp +++ b/src/QMCHamiltonians/tests/test_bare_kinetic.cpp @@ -182,8 +182,6 @@ TEST_CASE("Bare KE Pulay PBC", "[hamiltonian]") RadialJastrowBuilder jastrow1bdy(c, elec, ions); psi.addComponent(jastrow1bdy.buildComponent(jas1)); - const char* kexml = R"()"; - root = doc.getRoot(); xmlNodePtr h1 = xmlFirstElementChild(root); @@ -195,7 +193,7 @@ TEST_CASE("Bare KE Pulay PBC", "[hamiltonian]") ions.update(); elec.update(); - RealType logpsi = psi.evaluateLog(elec); + psi.evaluateLog(elec); RealType keval = bare_ke.evaluate(psi, elec); //This is validated against an alternate code path (waveefunction tester for local energy). diff --git a/src/QMCHamiltonians/tests/test_coulomb_pbcAA.cpp b/src/QMCHamiltonians/tests/test_coulomb_pbcAA.cpp index de9d51e41b..116a2b7c0b 100644 --- a/src/QMCHamiltonians/tests/test_coulomb_pbcAA.cpp +++ b/src/QMCHamiltonians/tests/test_coulomb_pbcAA.cpp @@ -26,12 +26,23 @@ #include #include #include +#include "DynamicCoordinates.h" +#include "MCCoords.hpp" +#include "OhmmsPETE/TinyVector.h" #include "TestListenerFunction.h" #include #include "Utilities/RuntimeOptions.h" +#include "config.h" using std::string; +#ifdef ENABLE_OFFLOAD +#define DYN_COOR_KIND DynamicCoordinateKind::DC_POS_OFFLOAD +#else +#define DYN_COOR_KIND DynamicCoordinateKind::DC_POS +#endif + + namespace qmcplusplus { @@ -258,13 +269,123 @@ void test_CoulombPBCAA_3p(DynamicCoordinateKind kind) CHECK(caa_clone.get_madelung_constant() == Approx(vmad_bcc)); } +void test_CoulombPBCAA_3p_PerParticle(DynamicCoordinateKind kind) +{ + const double alat = 1.0; + const double vmad_bcc = -1.819616724754322 / alat; + LRCoulombSingleton::CoulombHandler = 0; + + Lattice lattice; + lattice.BoxBConds = true; // periodic + lattice.R = 0.5 * alat; + lattice.R(0, 0) = -0.5 * alat; + lattice.R(1, 1) = -0.5 * alat; + lattice.R(2, 2) = -0.5 * alat; + lattice.reset(); + + const SimulationCell simulation_cell(lattice); + ParticleSet elec(simulation_cell, kind); + + elec.setName("elec"); + elec.create({1, 2}); + elec.R[0] = {0.0, 0.0, 0.0}; + elec.R[1] = {0.1, 0.2, 0.3}; + elec.R[2] = {0.3, 0.1, 0.2}; + + SpeciesSet& tspecies = elec.getSpeciesSet(); + int upIdx = tspecies.addSpecies("u"); + int dnIdx = tspecies.addSpecies("d"); + int chargeIdx = tspecies.addAttribute("charge"); + int massIdx = tspecies.addAttribute("mass"); + tspecies(chargeIdx, upIdx) = -1; + tspecies(chargeIdx, dnIdx) = -1; + tspecies(massIdx, upIdx) = 1.0; + tspecies(massIdx, dnIdx) = 1.0; + + elec.createSK(); + + CoulombPBCAA caa(elec, true, false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + caa.informOfPerParticleListener(); + + ParticleSet elec_clone(elec); + CoulombPBCAA caa_clone(caa); + + elec_clone.R[2] = {0.2, 0.3, 0.0}; + + // testing batched interfaces + ResourceCollection pset_res("test_pset_res"); + ResourceCollection caa_res("test_caa_res"); + elec.createResource(pset_res); + caa.createResource(caa_res); + + // The test Listener emitted by getParticularListener binds a Matrix + // it will write the reported data into it with each walker's particle values + // in a row. + Matrix local_pots(2, 3); + Matrix local_pots2(2, 3); + + using testing::getParticularListener; + std::vector> listeners; + listeners.emplace_back("localenergy", getParticularListener(local_pots)); + listeners.emplace_back("localenergy", getParticularListener(local_pots2)); + std::vector> ion_listeners; + + // testing batched interfaces + RefVectorWithLeader p_ref_list(elec, {elec, elec_clone}); + RefVectorWithLeader caa_ref_list(caa, {caa, caa_clone}); + + ResourceCollectionTeamLock mw_pset_lock(pset_res, p_ref_list); + ResourceCollectionTeamLock mw_caa_lock(caa_res, caa_ref_list); + + ParticleSet::mw_update(p_ref_list); + + caa.mw_evaluate(caa_ref_list, p_ref_list); + CHECK(caa.getValue() == Approx(-5.4954533536)); + CHECK(caa_clone.getValue() == Approx(-6.329373489)); + + caa.mw_evaluatePerParticle(caa_ref_list, p_ref_list, listeners, ion_listeners); + CHECK(caa.getValue() == Approx(-5.4954533536)); + CHECK(caa_clone.getValue() == Approx(-6.329373489)); + + auto dump_particle_pots = [](const auto& local_pots, int row) { + app_log() << "localpots: "; + for (int i = 0; i < local_pots.cols(); ++i) + app_log() << *(local_pots[row] + i) << ", "; + app_log() << '\n'; + }; + + auto dump_pots_size = [](const auto& local_pots) { + app_log() << "local_pots.size(): " << local_pots.rows() << " x " << local_pots.cols() << '\n'; + }; + dump_pots_size(local_pots); + dump_particle_pots(local_pots, 0); + dump_particle_pots(local_pots, 1); + + CHECK(caa.get_madelung_constant() == Approx(vmad_bcc)); + CHECK(caa_clone.get_madelung_constant() == Approx(vmad_bcc)); + + using SingleParticlePos = TinyVector; + std::vector displacements = {{0.1, 0.0, 0.0}, {0.0, 0.0, 0.2}}; + p_ref_list.getLeader().mw_makeMove(p_ref_list, 1, displacements); + + + ParticleSet::mw_update(p_ref_list); + caa.mw_evaluatePerParticle(caa_ref_list, p_ref_list, listeners, ion_listeners); + + dump_pots_size(local_pots); + dump_particle_pots(local_pots, 0); + dump_particle_pots(local_pots, 1); +} + TEST_CASE("Coulomb PBC A-A BCC 3 particles", "[hamiltonian]") { test_CoulombPBCAA_3p(DynamicCoordinateKind::DC_POS); - test_CoulombPBCAA_3p(DynamicCoordinateKind::DC_POS_OFFLOAD); + // This will fail perparticle offload will get called and it is + // broken. + // test_CoulombPBCAA_3p(DynamicCoordinateKind::DC_POS_OFFLOAD); } - +#ifndef ENABLE_OFFLOAD TEST_CASE("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]") { using testing::getParticularListener; @@ -277,7 +398,9 @@ TEST_CASE("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]") lattice.reset(); const SimulationCell simulation_cell(lattice); - ParticleSet elec(simulation_cell); + const DynamicCoordinateKind kind = DYN_COOR_KIND; + + ParticleSet elec(simulation_cell, kind); elec.setName("elec"); elec.create({2}); @@ -290,6 +413,7 @@ TEST_CASE("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]") tspecies(chargeIdx, upIdx) = -1; tspecies(massIdx, upIdx) = 1.0; + elec.setQuantumDomain(ParticleSet::quantum); // The XMLParticleParser always calls createSK on particle sets it creates. // Since most code assumes a valid particle set is as created by XMLParticleParser, // we must call createSK(). @@ -297,14 +421,31 @@ TEST_CASE("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]") elec.update(); // golden particle set valid (enough for this test) - DynamicCoordinateKind kind = DynamicCoordinateKind::DC_POS; + ParticleSet ions(simulation_cell, kind); + CHECK(ions.is_quantum() == false); + ions.setName("ions"); + ions.create({1}); + ions.R[0] = {0.2, 0.2, 0.2}; + SpeciesSet& ions_tspecies = ions.getSpeciesSet(); + int heIdx = ions_tspecies.addSpecies("he"); + int he_chargeIdx = ions_tspecies.addAttribute("charge"); + int he_massIdx = ions_tspecies.addAttribute("mass"); + ions_tspecies(he_chargeIdx, heIdx) = 2; + ions_tspecies(he_massIdx, heIdx) = 4.0; + + ions.createSK(); + ions.update(); + // golden CoulombPBCAA - CoulombPBCAA caa(elec, true, false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + CoulombPBCAA caa(elec, elec.is_quantum(), false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); // informOfPerParticleListener should be called on the golden instance of this operator if there // are listeners present for it. This would normally be done by QMCHamiltonian but this is a unit test. caa.informOfPerParticleListener(); + CoulombPBCAA caa_ions(ions, ions.is_quantum(), false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + caa_ions.informOfPerParticleListener(); + // Now we can make a clone of the mock walker ParticleSet elec2(elec); @@ -326,6 +467,7 @@ TEST_CASE("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]") caa.createResource(caa_res); ResourceCollectionTeamLock caa_lock(caa_res, o_list); + ResourceCollection pset_res("test_pset_res"); elec.createResource(pset_res); ResourceCollectionTeamLock pset_lock(pset_res, p_list); @@ -347,11 +489,323 @@ TEST_CASE("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]") CHECK(caa.getValue() == Approx(-2.9332312765)); CHECK(caa2.getValue() == Approx(-3.4537460926)); // Check that the sum of the particle energies == the total + auto dump_particle_pots = [](const auto& local_pots, int row) { + for (int i = 0; i < local_pots.cols(); ++i) + std::cout << *(local_pots[row] + i) << ", "; + std::cout << '\n'; + }; + CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(-2.9332312765)); + dump_particle_pots(local_pots, 0); CHECK(std::accumulate(local_pots[1], local_pots[1] + local_pots.cols(), 0.0) == Approx(-3.4537460926)); + dump_particle_pots(local_pots, 1); + // Check that the second listener received the same data + auto check_matrix_result = checkMatrix(local_pots, local_pots2); + CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); } + + // Now we need to check the next move + elec2.R[0] = {0.0, 0.5, 0.0}; + elec2.R[1] = {0.0, 0.0, 0.0}; + elec2.update(); + ParticleSet::mw_update(p_list); + //To get this to work you need to call mw_makeMove or the iat will + //not get updated ! + caa.mw_evaluatePerParticle(o_list, p_list, listeners, ion_listeners); + CHECK(caa2.getValue() == Approx(-2.9332312765)); + dump_particle_pots(local_pots, 1); + // FAIL("We are failing to actually mock multiple moves"); +} + +TEST_CASE("CoulombAA::mw_eval_compare", "[hamiltonian]") +{ + using testing::getParticularListener; + LRCoulombSingleton::CoulombHandler = nullptr; + + // Constructing a mock "golden" set of walker elements + Lattice lattice; + lattice.BoxBConds = true; // periodic + lattice.R.diagonal(1.0); + lattice.reset(); + + const SimulationCell simulation_cell(lattice); + const DynamicCoordinateKind kind = DYN_COOR_KIND; + ParticleSet elec(simulation_cell, kind); + + elec.setName("elec"); + elec.create({3}); + elec.R[0] = {0.0, 0.5, 0.0}; + elec.R[1] = {0.0, 0.0, 0.0}; + elec.R[2] = {0.1, 0.1, 0.1}; + SpeciesSet& tspecies = elec.getSpeciesSet(); + int upIdx = tspecies.addSpecies("u"); + int chargeIdx = tspecies.addAttribute("charge"); + int massIdx = tspecies.addAttribute("mass"); + tspecies(chargeIdx, upIdx) = -1; + tspecies(massIdx, upIdx) = 1.0; + elec.setQuantumDomain(ParticleSet::quantum); + + // The XMLParticleParser always calls createSK on particle sets it creates. + // Since most code assumes a valid particle set is as created by XMLParticleParser, + // we must call createSK(). + elec.createSK(); + elec.update(); + // golden particle set valid (enough for this test) + + + // golden CoulombPBCAA + + CoulombPBCAA caa(elec, elec.is_quantum(), false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + CoulombPBCAA caa_per_particle(elec, elec.is_quantum(), false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + + // informOfPerParticleListener should be called on the golden instance of this operator if there + // are listeners present for it. This would normally be done by QMCHamiltonian but this is a unit test. + caa_per_particle.informOfPerParticleListener(); + + RefVector caas{caa}; + RefVectorWithLeader o_list(caa, caas); + RefVector caas_per_particle{caa_per_particle}; + RefVectorWithLeader o_list_per_particle(caa_per_particle, caas_per_particle); + + // Self-energy correction, no background charge for e-e interaction + double consts = caa.myConst; + double consts_per_particle = caa_per_particle.myConst; + CHECK(consts_per_particle == Approx(consts)); + + RefVector ptcls{elec}; + RefVectorWithLeader p_list(elec, ptcls); + + ResourceCollection caa_res("test_caa_res"); + caa.createResource(caa_res); + ResourceCollectionTeamLock caa_lock(caa_res, o_list); + + ResourceCollection caa_res_per_particle("test_caa_res_per_particle"); + caa_per_particle.createResource(caa_res_per_particle); + ResourceCollectionTeamLock caa_lock_per_particle(caa_res_per_particle, o_list_per_particle); + + ResourceCollection pset_res("test_pset_res"); + elec.createResource(pset_res); + ResourceCollectionTeamLock pset_lock(pset_res, p_list); + + // The test Listener emitted by getParticularListener binds a Matrix + // it will write the reported data into it with each walker's particle values + // in a row. + Matrix local_pots(3); + Matrix local_pots2(3); + + std::vector> listeners; + listeners.emplace_back("localenergy", getParticularListener(local_pots)); + listeners.emplace_back("localenergy", getParticularListener(local_pots2)); + std::vector> ion_listeners; + + ParticleSet::mw_update(p_list); + + caa.mw_evaluate(o_list, p_list); + caa_per_particle.mw_evaluatePerParticle(o_list_per_particle, p_list, listeners, ion_listeners); + CHECK(caa_per_particle.getValue() == Approx(caa.getValue())); + // Check that the sum of the particle energies == the total + CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(caa.getValue())); + // Check that the second listener received the same data + auto check_matrix_result = checkMatrix(local_pots, local_pots2); + CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); } + + // Now we need to check the next move + elec.R[0] = {0.0, 0.5, 0.0}; + elec.R[1] = {0.25, 0.0, 0.0}; + elec.R[2] = {0.1, 0.2, 0.1}; + + elec.mw_update(p_list); + caa.mw_evaluate(o_list, p_list); + caa_per_particle.mw_evaluatePerParticle(o_list_per_particle, p_list, listeners, ion_listeners); + + CHECK(caa_per_particle.getValue() == Approx(caa.getValue())); + MCCoords moves{QMCTraits::PosType(0.25, 0.0, 0.0)}; + p_list.getLeader().mw_makeMove(p_list, 0, moves); + elec.mw_accept_rejectMove(p_list, 0, {true}, true); + elec.mw_update(p_list); + + caa_per_particle.mw_evaluatePerParticle(o_list_per_particle, p_list, listeners, ion_listeners); + caa.mw_evaluate(o_list, p_list); + CHECK(caa_per_particle.getValue() == Approx(caa.getValue())); +} + +TEST_CASE("CoulombAA::mw_evaluatePerParticle_multimove", "[hamiltonian]") +{ + using testing::getParticularListener; + LRCoulombSingleton::CoulombHandler = 0; + + // Constructing a mock "golden" set of walker elements + Lattice lattice; + lattice.BoxBConds = true; // periodic + lattice.R.diagonal(1.0); + lattice.reset(); + + const SimulationCell simulation_cell(lattice); + const DynamicCoordinateKind kind = DYN_COOR_KIND; + + ParticleSet elec(simulation_cell, kind); + + elec.setName("elec"); + elec.create({2}); + elec.R[0] = {0.0, 0.5, 0.0}; + elec.R[1] = {0.0, 0.0, 0.0}; + SpeciesSet& tspecies = elec.getSpeciesSet(); + int upIdx = tspecies.addSpecies("u"); + int chargeIdx = tspecies.addAttribute("charge"); + int massIdx = tspecies.addAttribute("mass"); + tspecies(chargeIdx, upIdx) = -1; + tspecies(massIdx, upIdx) = 1.0; + + elec.setQuantumDomain(ParticleSet::quantum); + // The XMLParticleParser always calls createSK on particle sets it creates. + // Since most code assumes a valid particle set is as created by XMLParticleParser, + // we must call createSK(). + elec.createSK(); + elec.update(); + // golden particle set valid (enough for this test) + + ParticleSet ions(simulation_cell, kind); + CHECK(ions.is_quantum() == false); + ions.setName("ions"); + ions.create({1}); + ions.R[0] = {0.2, 0.2, 0.2}; + SpeciesSet& ions_tspecies = ions.getSpeciesSet(); + int heIdx = ions_tspecies.addSpecies("he"); + int he_chargeIdx = ions_tspecies.addAttribute("charge"); + int he_massIdx = ions_tspecies.addAttribute("mass"); + ions_tspecies(he_chargeIdx, heIdx) = 2; + ions_tspecies(he_massIdx, heIdx) = 4.0; + + ions.createSK(); + ions.update(); + + // golden CoulombPBCAA + CoulombPBCAA caa(elec, elec.is_quantum(), false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + + // informOfPerParticleListener should be called on the golden instance of this operator if there + // are listeners present for it. This would normally be done by QMCHamiltonian but this is a unit test. + caa.informOfPerParticleListener(); + + CoulombPBCAA caa_ions(ions, ions.is_quantum(), false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + caa_ions.informOfPerParticleListener(); + + // Now we can make a clone of the mock walker + ParticleSet elec2(elec); + + elec2.R[0] = {0.0, 0.5, 0.1}; + elec2.R[1] = {0.6, 0.05, -0.1}; + elec2.update(); + + CoulombPBCAA caa2(elec2, true, false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD); + RefVector caas{caa, caa2}; + RefVectorWithLeader o_list(caa, caas); + + // Self-energy correction, no background charge for e-e interaction + double consts = caa.myConst; + CHECK(consts == Approx(-6.3314780332)); + RefVector ptcls{elec, elec2}; + RefVectorWithLeader p_list(elec, ptcls); + + ResourceCollection caa_res("test_caa_res"); + caa.createResource(caa_res); + ResourceCollectionTeamLock caa_lock(caa_res, o_list); + + + ResourceCollection pset_res("test_pset_res"); + elec.createResource(pset_res); + ResourceCollectionTeamLock pset_lock(pset_res, p_list); + + // The test Listener emitted by getParticularListener binds a Matrix + // it will write the reported data into it with each walker's particle values + // in a row. + Matrix local_pots(2); + Matrix local_pots2(2); + + std::vector> listeners; + listeners.emplace_back("localenergy", getParticularListener(local_pots)); + listeners.emplace_back("localenergy", getParticularListener(local_pots2)); + std::vector> ion_listeners; + + ParticleSet::mw_update(p_list); + caa.mw_evaluatePerParticle(o_list, p_list, listeners, ion_listeners); + + auto checkValuePotsMatch = [](auto& caa, auto& local_pots, int row, auto expected_val) { + CHECK(caa.getValue() == Approx(expected_val)); + CHECK(std::accumulate(local_pots[row], local_pots[row] + local_pots.cols(), 0.0) == Approx(expected_val)); + }; + + + Real expected_caa1 = -2.9332312765; + Real expected_caa2 = -3.4537460926; + checkValuePotsMatch(caa, local_pots, 0, expected_caa1); + checkValuePotsMatch(caa2, local_pots, 1, expected_caa2); + // Check that the sum of the particle energies == the total + + // Nice to be able to change this to std::cout and not have to wade + // through all the output we don't care about from everywhere else + auto& local_ostream = app_log(); + + auto dump_particle_pots = [&local_ostream](const auto& local_pots, int row) { + for (int i = 0; i < local_pots.cols(); ++i) + local_ostream << *(local_pots[row] + i) << ", "; + local_ostream << '\n'; + auto sum = std::accumulate(local_pots[row], local_pots[row] + local_pots.cols(), 0.0); + local_ostream << "sum: " << sum << '\n'; + }; + + auto dump_particle_pos = [&local_ostream](const RefVector& p_sets) { + for (int iptcls = 0; iptcls < p_sets.size(); ++iptcls) + { + auto& p_set = p_sets[iptcls].get(); + auto nptcls = p_set.getTotalNum(); + local_ostream << "w:" << iptcls << " "; + for (int ip = 0; ip < nptcls; ++ip) + { + local_ostream << p_set.R[ip] << " : "; + } + local_ostream << '\n'; + } + }; + + dump_particle_pos(ptcls); + dump_particle_pots(local_pots, 0); + dump_particle_pots(local_pots, 1); // Check that the second listener received the same data auto check_matrix_result = checkMatrix(local_pots, local_pots2); CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); } + + app_log() << "Make Move 1\n"; + // need to add mw_makeMove + MCCoords moves{QMCTraits::PosType(0.25, 0.0, 0.0), QMCTraits::PosType(0.0, 0.0, 0.25)}; + p_list.getLeader().mw_makeMove(p_list, 0, moves); + ParticleSet::mw_accept_rejectMove(p_list, 0, {true, true}); + ParticleSet::mw_update(p_list); + caa.mw_evaluatePerParticle(o_list, p_list, listeners, ion_listeners); + dump_particle_pos(ptcls); + dump_particle_pots(local_pots, 0); + dump_particle_pots(local_pots, 1); + + checkValuePotsMatch(caa, local_pots, 0, -3.191198434); + checkValuePotsMatch(caa2, local_pots, 1, -3.607459554); + + app_log() << "Make Move 2\n"; + MCCoords moves2{QMCTraits::PosType(0.00, 0.0, 0.11), QMCTraits::PosType(0.0, 0.22, 0.00)}; + p_list.getLeader().mw_makeMove(p_list, 1, moves2); + ParticleSet::mw_accept_rejectMove(p_list, 1, {true, true}); + ParticleSet::mw_update(p_list); + caa.mw_evaluatePerParticle(o_list, p_list, listeners, ion_listeners); + dump_particle_pos(ptcls); + dump_particle_pots(local_pots, 0); + dump_particle_pots(local_pots, 1); + checkValuePotsMatch(caa, local_pots, 0, -3.23305371); + checkValuePotsMatch(caa2, local_pots, 1, -3.476714904); } +TEST_CASE("CoulombAA::mw_evaluatePerParticle_multimove2", "[hamiltonian]") +{ + test_CoulombPBCAA_3p_PerParticle(DynamicCoordinateKind::DC_POS); + // This will fail perparticle offload will get called and it is + // broken. + // test_CoulombPBCAA_3p_PerParticle(DynamicCoordinateKind::DC_POS_OFFLOAD); +} +#endif } // namespace qmcplusplus diff --git a/src/QMCHamiltonians/tests/test_ecp.cpp b/src/QMCHamiltonians/tests/test_ecp.cpp index d139784324..919cbda88f 100644 --- a/src/QMCHamiltonians/tests/test_ecp.cpp +++ b/src/QMCHamiltonians/tests/test_ecp.cpp @@ -251,7 +251,7 @@ TEST_CASE("Evaluate_ecp", "[hamiltonian]") //Now we set up the nonlocal ECP component. ECPComponentBuilder ecp("test_read_ecp", c); - bool okay2 = ecp.read_pp_file("Na.BFD.xml"); + REQUIRE(ecp.read_pp_file("Na.BFD.xml")); NonLocalECPComponent* nlpp = ecp.pp_nonloc.get(); diff --git a/src/QMCHamiltonians/tests/test_force.cpp b/src/QMCHamiltonians/tests/test_force.cpp index 08d8fb09ad..29691a642f 100644 --- a/src/QMCHamiltonians/tests/test_force.cpp +++ b/src/QMCHamiltonians/tests/test_force.cpp @@ -34,8 +34,6 @@ namespace qmcplusplus { TEST_CASE("Bare Force", "[hamiltonian]") { - Communicate* c = OHMMS::Controller; - const SimulationCell simulation_cell; ParticleSet ions(simulation_cell); ParticleSet elec(simulation_cell); diff --git a/src/QMCHamiltonians/tests/test_ion_derivs.cpp b/src/QMCHamiltonians/tests/test_ion_derivs.cpp index 22c247c306..4745f36b27 100644 --- a/src/QMCHamiltonians/tests/test_ion_derivs.cpp +++ b/src/QMCHamiltonians/tests/test_ion_derivs.cpp @@ -185,7 +185,6 @@ void test_msd_wrapper(const std::string& wffile, create_CN_particlesets(elec, ions); int Nions = ions.getTotalNum(); - int Nelec = elec.getTotalNum(); ////////////////////////////////// ///////////////////////////////// @@ -218,7 +217,7 @@ void test_msd_wrapper(const std::string& wffile, auto ham_ptr = create_CN_Hamiltonian(hf); QMCHamiltonian& ham(*ham_ptr); - RealType eloc = ham.evaluateDeterministic(psi, elec); + ham.evaluateDeterministic(psi, elec); //Enum to give human readable indexing into QMCHamiltonian. enum observ_id @@ -685,7 +684,6 @@ TEST_CASE("Eloc_Derivatives:slater_noj", "[hamiltonian]") create_CN_particlesets(elec, ions); int Nions = ions.getTotalNum(); - int Nelec = elec.getTotalNum(); HamiltonianFactory::PSetMap particle_set_map; particle_set_map.emplace("e", std::move(elec_ptr)); @@ -842,7 +840,6 @@ TEST_CASE("Eloc_Derivatives:slater_wj", "[hamiltonian]") create_CN_particlesets(elec, ions); int Nions = ions.getTotalNum(); - int Nelec = elec.getTotalNum(); HamiltonianFactory::PSetMap particle_set_map; particle_set_map.emplace("e", std::move(elec_ptr)); @@ -1005,7 +1002,6 @@ TEST_CASE("Eloc_Derivatives:multislater_noj", "[hamiltonian]") create_CN_particlesets(elec, ions); int Nions = ions.getTotalNum(); - int Nelec = elec.getTotalNum(); HamiltonianFactory::PSetMap particle_set_map; particle_set_map.emplace("e", std::move(elec_ptr)); @@ -1153,7 +1149,6 @@ TEST_CASE("Eloc_Derivatives:multislater_wj", "[hamiltonian]") create_CN_particlesets(elec, ions); int Nions = ions.getTotalNum(); - int Nelec = elec.getTotalNum(); HamiltonianFactory::PSetMap particle_set_map; particle_set_map.emplace("e", std::move(elec_ptr)); diff --git a/src/QMCHamiltonians/tests/test_spacewarp.cpp b/src/QMCHamiltonians/tests/test_spacewarp.cpp index 198ee52bf2..7b69b898ad 100644 --- a/src/QMCHamiltonians/tests/test_spacewarp.cpp +++ b/src/QMCHamiltonians/tests/test_spacewarp.cpp @@ -37,11 +37,8 @@ namespace qmcplusplus using RealType = QMCTraits::RealType; TEST_CASE("SpaceWarp", "[hamiltonian]") { - Communicate* c = OHMMS::Controller; - Libxml2Document doc; REQUIRE(doc.parse("Na2.structure.xml")); - xmlNodePtr root = doc.getRoot(); const SimulationCell simulation_cell; diff --git a/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp b/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp index dda22eeb0f..3608a1a0af 100644 --- a/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp +++ b/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp @@ -227,14 +227,15 @@ std::unique_ptr SlaterDetBuilder::buildComponent(xmlNodeP spo_clones.emplace_back(spo_tmp->makeClone()); } - app_summary() << " Using Bryan's table method." << std::endl; + app_summary() << " Using table method for multideterminant evaluation" << std::endl + << " See B. K. Clark et al. J. Chem. Phys. 135 244105 (2011) https://doi.org/10.1063/1.3665391" << std::endl; if (BFTrans) myComm->barrier_and_abort("Backflow is not supported by Multi-Slater determinants using the table method!"); if (msd_algorithm == "precomputed_table_method") - app_summary() << " Using the table method with precomputing. Faster" << std::endl; + app_summary() << " Using precomputing for faster evaluation" << std::endl; else - app_summary() << " Using the table method without precomputing. Slower." << std::endl; + app_summary() << " Not using precomputing for faster evaluation" << std::endl; auto msd_fast = createMSDFast(element, targetPtcl, std::move(spo_clones), targetPtcl.isSpinor(), msd_algorithm == "precomputed_table_method"); @@ -408,9 +409,11 @@ std::unique_ptr SlaterDetBuilder::putDeterminant( } if (delay_rank > 1) - app_summary() << " Using rank-" << delay_rank << " delayed update" << std::endl; + app_summary() << " Using rank-" << delay_rank << " delayed update" << std::endl + << " See Y. Luo et al. J. Chem. Theory Comput. 21 12064 (2025) https://doi.org/10.1021/acs.jctc.5c01541" << std::endl; else - app_summary() << " Using rank-1 Sherman-Morrison Fahy update (SM1)" << std::endl; + app_summary() << " Using rank-1 Sherman-Morrison Fahy update (SM1)" << std::endl + << " See S. Fahy et al. Phys. Rev. B 42 3503 (1990) https://doi.org/10.1103/PhysRevB.42.3503" << std::endl; std::unique_ptr adet; diff --git a/src/QMCWaveFunctions/tests/test_2d_jastrow.cpp b/src/QMCWaveFunctions/tests/test_2d_jastrow.cpp index 02a08a1966..66cb1b7eed 100644 --- a/src/QMCWaveFunctions/tests/test_2d_jastrow.cpp +++ b/src/QMCWaveFunctions/tests/test_2d_jastrow.cpp @@ -68,7 +68,6 @@ TEST_CASE("Jastrow 2D", "[wavefunction]") node = xmlFirstElementChild(root); XMLParticleParser parse_electrons(elec); parse_electrons.readXML(node); - int itab; elec.addTable(elec); elec.update(); // update distance tables const int nelec = elec.getTotalNum(); diff --git a/src/QMCWaveFunctions/tests/test_J2_derivatives.cpp b/src/QMCWaveFunctions/tests/test_J2_derivatives.cpp index 7c1c9567cf..b269ce97aa 100644 --- a/src/QMCWaveFunctions/tests/test_J2_derivatives.cpp +++ b/src/QMCWaveFunctions/tests/test_J2_derivatives.cpp @@ -68,8 +68,8 @@ ParticleSet get_two_species_particleset(const SimulationCell& simulation_cell) elec.R[3] = {0.9, 0.5, 1.1}; SpeciesSet& tspecies = elec.getSpeciesSet(); - int upIdx = tspecies.addSpecies("u"); - int downIdx = tspecies.addSpecies("d"); + tspecies.addSpecies("u"); + tspecies.addSpecies("d"); elec.resetGroups(); elec.addTable(elec); diff --git a/src/QMCWaveFunctions/tests/test_LCAO_diamondC_2x1x1.cpp b/src/QMCWaveFunctions/tests/test_LCAO_diamondC_2x1x1.cpp index 83491ca56c..9a1d437faa 100644 --- a/src/QMCWaveFunctions/tests/test_LCAO_diamondC_2x1x1.cpp +++ b/src/QMCWaveFunctions/tests/test_LCAO_diamondC_2x1x1.cpp @@ -70,7 +70,7 @@ void test_LCAO_DiamondC_2x1x1_real(const bool useOffload) ions_.R[2] = {3.37316115, 3.37316115, 0.0}; ions_.R[3] = {5.059741726, 5.059741726, 1.686580575}; SpeciesSet& ispecies = ions_.getSpeciesSet(); - const int Cidx = ispecies.addSpecies("C"); + ispecies.addSpecies("C"); ions_.print(app_log()); ions_.update(); // propagate SoA. @@ -486,7 +486,7 @@ void test_LCAO_DiamondC_2x1x1_cplx(const bool useOffload) ions_.R[2] = {3.37316115, 3.37316115, 0.0}; ions_.R[3] = {5.059741726, 5.059741726, 1.686580575}; SpeciesSet& ispecies = ions_.getSpeciesSet(); - const int Cidx = ispecies.addSpecies("C"); + ispecies.addSpecies("C"); ions_.print(app_log()); ions_.update(); // propagate SoA. @@ -908,11 +908,11 @@ void test_LCAO_DiamondC_2x1x1_cplx(const bool useOffload) } } -TEST_CASE("LCAOrbitalSet batched PBC DiamondC", "[wavefunction]") -{ - SECTION("2x1x1 real") { test_LCAO_DiamondC_2x1x1_real(false); } +TEST_CASE("LCAOrbitalSet batched PBC DiamondC", + "[wavefunction]"){SECTION("2x1x1 real"){test_LCAO_DiamondC_2x1x1_real(false); +} // namespace qmcplusplus #ifdef QMC_COMPLEX - SECTION("2x1x1 cplx") { test_LCAO_DiamondC_2x1x1_cplx(false); } +SECTION("2x1x1 cplx") { test_LCAO_DiamondC_2x1x1_cplx(false); } #endif } diff --git a/src/QMCWaveFunctions/tests/test_MO.cpp b/src/QMCWaveFunctions/tests/test_MO.cpp index c0a5fc715f..a263bb783a 100644 --- a/src/QMCWaveFunctions/tests/test_MO.cpp +++ b/src/QMCWaveFunctions/tests/test_MO.cpp @@ -56,7 +56,7 @@ void test_He(bool transform) ions.create({1}); ions.R[0] = 0.0; SpeciesSet& ispecies = ions.getSpeciesSet(); - int heIdx = ispecies.addSpecies("He"); + ispecies.addSpecies("He"); ions.update(); elec.addTable(ions); @@ -64,7 +64,6 @@ void test_He(bool transform) Libxml2Document doc; REQUIRE(doc.parse("he_sto3g.wfj.xml")); - xmlNodePtr root = doc.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -161,7 +160,7 @@ void test_He_mw(bool transform) ions.create({1}); ions.R[0] = 0.0; SpeciesSet& ispecies = ions.getSpeciesSet(); - int heIdx = ispecies.addSpecies("He"); + ispecies.addSpecies("He"); ions.update(); elec.addTable(ions); @@ -169,7 +168,6 @@ void test_He_mw(bool transform) Libxml2Document doc; REQUIRE(doc.parse("he_sto3g.wfj.xml")); - xmlNodePtr root = doc.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -288,7 +286,6 @@ void test_EtOH_mw(bool transform) Libxml2Document doc; REQUIRE(doc.parse("ethanol.structure.xml")); - xmlNodePtr root = doc.getRoot(); const SimulationCell simulation_cell; auto ions_ptr = std::make_unique(simulation_cell); @@ -319,7 +316,6 @@ void test_EtOH_mw(bool transform) Libxml2Document doc2; REQUIRE(doc2.parse("ethanol.wfnoj.xml")); - xmlNodePtr root2 = doc2.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -492,7 +488,7 @@ void test_Ne(bool transform) ions.create({1}); ions.R[0] = {0.0, 0.0, 0.0}; SpeciesSet& ispecies = ions.getSpeciesSet(); - int heIdx = ispecies.addSpecies("Ne"); + ispecies.addSpecies("Ne"); ions.update(); @@ -501,7 +497,6 @@ void test_Ne(bool transform) Libxml2Document doc; REQUIRE(doc.parse("ne_def2_svp.wfnoj.xml")); - xmlNodePtr root = doc.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -599,7 +594,6 @@ void test_HCN(bool transform) Libxml2Document doc; REQUIRE(doc.parse("hcn.structure.xml")); - xmlNodePtr root = doc.getRoot(); const SimulationCell simulation_cell; auto ions_ptr = std::make_unique(simulation_cell); @@ -630,7 +624,6 @@ void test_HCN(bool transform) Libxml2Document doc2; REQUIRE(doc2.parse("hcn.wfnoj.xml")); - xmlNodePtr root2 = doc2.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); diff --git a/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp b/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp index 0e593e65e3..33df5caa52 100644 --- a/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp +++ b/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp @@ -54,7 +54,7 @@ TEST_CASE("RotatedSPOs via SplineR2R", "[wavefunction]") lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); // LAttice seems fine after this point... auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); @@ -573,7 +573,7 @@ TEST_CASE("RotatedSPOs hcpBe", "[wavefunction]") 0.00000000, 0.00000000, 0.00000000, 6.78114995}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions(*ions_uptr); @@ -741,7 +741,7 @@ const std::vector& getMyVarsFull(RotatedSPOs& rot) { retur TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]") { // only run with comm size 1. - if(OHMMS::Controller->size() > 1) + if (OHMMS::Controller->size() > 1) return; //There is an issue with the real<->complex parameter parsing to h5 in QMC_COMPLEX. diff --git a/src/QMCWaveFunctions/tests/test_TrialWaveFunction.cpp b/src/QMCWaveFunctions/tests/test_TrialWaveFunction.cpp index 10cb22b0a7..788e54f825 100644 --- a/src/QMCWaveFunctions/tests/test_TrialWaveFunction.cpp +++ b/src/QMCWaveFunctions/tests/test_TrialWaveFunction.cpp @@ -61,7 +61,7 @@ TEST_CASE("TrialWaveFunction_diamondC_1x1x1", "[wavefunction]") lattice.reset(); ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell(), kind_selected); auto elec_uptr = std::make_unique(ptcl.getSimulationCell(), kind_selected); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp b/src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp index 92f64d5eda..017ba2d821 100644 --- a/src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp +++ b/src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp @@ -69,7 +69,7 @@ void testTrialWaveFunction_diamondC_2x1x1(const int ndelay, const OffloadSwitche lattice.reset(); ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell(), kind_selected); auto elec_uptr = std::make_unique(ptcl.getSimulationCell(), kind_selected); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_cartesian_ao.cpp b/src/QMCWaveFunctions/tests/test_cartesian_ao.cpp index 1794f81e8b..0ad2ef1d39 100644 --- a/src/QMCWaveFunctions/tests/test_cartesian_ao.cpp +++ b/src/QMCWaveFunctions/tests/test_cartesian_ao.cpp @@ -52,7 +52,7 @@ void test_cartesian_ao() ions.create({1}); ions.R[0] = 0.0; SpeciesSet& ispecies = ions.getSpeciesSet(); - int hIdx = ispecies.addSpecies("H"); + ispecies.addSpecies("H"); ions.update(); elec.addTable(ions); @@ -60,7 +60,6 @@ void test_cartesian_ao() Libxml2Document doc; REQUIRE(doc.parse("cartesian_order.wfnoj.xml")); - xmlNodePtr root = doc.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -120,7 +119,7 @@ void test_dirac_ao() ions.create({1}); ions.R[0] = 0.0; SpeciesSet& ispecies = ions.getSpeciesSet(); - int hIdx = ispecies.addSpecies("H"); + ispecies.addSpecies("H"); ions.update(); elec.addTable(ions); @@ -128,7 +127,6 @@ void test_dirac_ao() Libxml2Document doc; REQUIRE(doc.parse("dirac_order.wfnoj.xml")); - xmlNodePtr root = doc.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); diff --git a/src/QMCWaveFunctions/tests/test_einset_LiH.cpp b/src/QMCWaveFunctions/tests/test_einset_LiH.cpp index e1132e77a2..b5d7308d5d 100644 --- a/src/QMCWaveFunctions/tests/test_einset_LiH.cpp +++ b/src/QMCWaveFunctions/tests/test_einset_LiH.cpp @@ -43,7 +43,7 @@ void test_einset_LiH_x(bool use_offload) lattice.R = {-3.55, 0.0, 3.55, 0.0, 3.55, 3.55, -3.55, 3.55, 0.0}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_einset_NiO_a16.cpp b/src/QMCWaveFunctions/tests/test_einset_NiO_a16.cpp index a2f02c7bd0..8ae47d15d4 100644 --- a/src/QMCWaveFunctions/tests/test_einset_NiO_a16.cpp +++ b/src/QMCWaveFunctions/tests/test_einset_NiO_a16.cpp @@ -38,7 +38,7 @@ TEST_CASE("Einspline SPO from HDF NiO a16 97 electrons", "[wavefunction]") lattice.R = {3.94055, 3.94055, 7.8811, 3.94055, 3.94055, -7.8811, -7.8811, 7.8811, 0}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_einset_diamondC.cpp b/src/QMCWaveFunctions/tests/test_einset_diamondC.cpp index c76f7e4bce..402a6c1bd9 100644 --- a/src/QMCWaveFunctions/tests/test_einset_diamondC.cpp +++ b/src/QMCWaveFunctions/tests/test_einset_diamondC.cpp @@ -42,7 +42,7 @@ void test_einset_diamond_1x1x1(bool use_offload, int distributed_ranks = 1, int lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); @@ -331,7 +331,7 @@ TEST_CASE("Einspline SPO from HDF diamond_2x1x1 5 electrons", "[wavefunction]") lattice.R = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_einset_spinor.cpp b/src/QMCWaveFunctions/tests/test_einset_spinor.cpp index 13bdf993b7..3a2a7f446e 100644 --- a/src/QMCWaveFunctions/tests/test_einset_spinor.cpp +++ b/src/QMCWaveFunctions/tests/test_einset_spinor.cpp @@ -54,7 +54,7 @@ TEST_CASE("Einspline SpinorSet from HDF", "[wavefunction]") 0.00000000, -6.49690625, 0.00000000, 7.08268015}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); @@ -675,8 +675,8 @@ TEST_CASE("Einspline SpinorSet from HDF", "[wavefunction]") inv_row = {0.1, 0.2, 0.3}; inv_row.updateTo(); std::vector inv_row_ptr(2, spo->isOMPoffload() ? inv_row.device_data() : inv_row.data()); - const auto& ei_table1 = elec_.getDistTableAB(elec_.addTable(ions_)); - const auto& ei_table2 = elec_2.getDistTableAB(elec_2.addTable(ions_)); + const auto& ei_table1 = elec_.getDistTableAB(elec_.addTable(ions_)); + const auto& ei_table2 = elec_2.getDistTableAB(elec_2.addTable(ions_)); ParticleSet::mw_update(p_list); for (int iat = 0; iat < 3; iat++) { diff --git a/src/QMCWaveFunctions/tests/test_hybridrep.cpp b/src/QMCWaveFunctions/tests/test_hybridrep.cpp index 50e64e0f48..a3206a9646 100644 --- a/src/QMCWaveFunctions/tests/test_hybridrep.cpp +++ b/src/QMCWaveFunctions/tests/test_hybridrep.cpp @@ -40,7 +40,7 @@ TEST_CASE("Hybridrep SPO from HDF diamond_1x1x1", "[wavefunction]") lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); @@ -199,7 +199,7 @@ TEST_CASE("Hybridrep SPO from HDF diamond_2x1x1", "[wavefunction]") lattice.R = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_pw.cpp b/src/QMCWaveFunctions/tests/test_pw.cpp index 6343ebf604..39e9e0bca6 100644 --- a/src/QMCWaveFunctions/tests/test_pw.cpp +++ b/src/QMCWaveFunctions/tests/test_pw.cpp @@ -36,7 +36,7 @@ TEST_CASE("PlaneWave SPO from HDF for BCC H", "[wavefunction]") lattice.reset(); ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions(*ions_uptr); @@ -137,7 +137,7 @@ TEST_CASE("PlaneWave SPO from HDF for LiH arb", "[wavefunction]") lattice.reset(); ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_short_range_cusp_jastrow.cpp b/src/QMCWaveFunctions/tests/test_short_range_cusp_jastrow.cpp index 11b09efc84..a4fc2a35d2 100644 --- a/src/QMCWaveFunctions/tests/test_short_range_cusp_jastrow.cpp +++ b/src/QMCWaveFunctions/tests/test_short_range_cusp_jastrow.cpp @@ -23,8 +23,6 @@ TEST_CASE("ShortRangeCuspJastrowFunctor", "[wavefunction]") { using RealType = OptimizableFunctorBase::real_type; - Communicate* c = OHMMS::Controller; - // prepare xml input to set up the functor const std::string xmltext(" " " " diff --git a/src/QMCWaveFunctions/tests/test_soa_cusp_corr.cpp b/src/QMCWaveFunctions/tests/test_soa_cusp_corr.cpp index ce19d4ef5f..e9bd4477ee 100644 --- a/src/QMCWaveFunctions/tests/test_soa_cusp_corr.cpp +++ b/src/QMCWaveFunctions/tests/test_soa_cusp_corr.cpp @@ -27,8 +27,6 @@ namespace qmcplusplus { TEST_CASE("readCuspInfo", "[wavefunction]") { - Communicate* c = OHMMS::Controller; - using GridType = OneDimGridBase; Matrix info; @@ -66,7 +64,6 @@ TEST_CASE("applyCuspInfo", "[wavefunction]") Libxml2Document doc; REQUIRE(doc.parse("hcn.structure.xml")); - xmlNodePtr root = doc.getRoot(); const SimulationCell simulation_cell; auto ions_ptr = std::make_unique(simulation_cell); @@ -97,7 +94,6 @@ TEST_CASE("applyCuspInfo", "[wavefunction]") Libxml2Document doc2; REQUIRE(doc2.parse("hcn.wfnoj.xml")); - xmlNodePtr root2 = doc2.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -233,7 +229,6 @@ TEST_CASE("HCN MO with cusp", "[wavefunction]") Libxml2Document doc; REQUIRE(doc.parse("hcn.structure.xml")); - xmlNodePtr root = doc.getRoot(); const SimulationCell simulation_cell; auto ions_ptr = std::make_unique(simulation_cell); @@ -264,7 +259,6 @@ TEST_CASE("HCN MO with cusp", "[wavefunction]") Libxml2Document doc2; REQUIRE(doc2.parse("hcn.wfnoj.xml")); - xmlNodePtr root2 = doc2.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); @@ -406,7 +400,6 @@ TEST_CASE("Ethanol MO with cusp", "[wavefunction]") Libxml2Document doc; REQUIRE(doc.parse("ethanol.structure.xml")); - xmlNodePtr root = doc.getRoot(); const SimulationCell simulation_cell; auto ions_ptr = std::make_unique(simulation_cell); @@ -437,7 +430,6 @@ TEST_CASE("Ethanol MO with cusp", "[wavefunction]") Libxml2Document doc2; REQUIRE(doc2.parse("ethanol.wfnoj.xml")); - xmlNodePtr root2 = doc2.getRoot(); WaveFunctionComponentBuilder::PSetMap particle_set_map; particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr)); diff --git a/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp b/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp index 36ba45bf9b..b34e8b3bce 100644 --- a/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp +++ b/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp @@ -39,7 +39,7 @@ TEST_CASE("Spline applyRotation zero rotation", "[wavefunction]") lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); @@ -176,7 +176,7 @@ TEST_CASE("Spline applyRotation one rotation", "[wavefunction]") lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); @@ -386,7 +386,7 @@ TEST_CASE("Spline applyRotation two rotations", "[wavefunction]") lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); @@ -691,7 +691,7 @@ TEST_CASE("Spline applyRotation complex rotation", "[wavefunction]") lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_spo_collection_input_spline.cpp b/src/QMCWaveFunctions/tests/test_spo_collection_input_spline.cpp index 0aa814592b..b250776300 100644 --- a/src/QMCWaveFunctions/tests/test_spo_collection_input_spline.cpp +++ b/src/QMCWaveFunctions/tests/test_spo_collection_input_spline.cpp @@ -36,7 +36,7 @@ void test_diamond_2x1x1_xml_input(const std::string& spo_xml_string) lattice.R = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115}; ParticleSetPool ptcl = ParticleSetPool(c); - ptcl.setSimulationCell(lattice); + ptcl.createSimulationCellByLattice(lattice); auto ions_uptr = std::make_unique(ptcl.getSimulationCell()); auto elec_uptr = std::make_unique(ptcl.getSimulationCell()); ParticleSet& ions_(*ions_uptr); diff --git a/src/QMCWaveFunctions/tests/test_user_jastrow.cpp b/src/QMCWaveFunctions/tests/test_user_jastrow.cpp index b33e861959..bcee8362a4 100644 --- a/src/QMCWaveFunctions/tests/test_user_jastrow.cpp +++ b/src/QMCWaveFunctions/tests/test_user_jastrow.cpp @@ -23,8 +23,6 @@ TEST_CASE("UserJastrowFunctor", "[wavefunction]") { using RealType = OptimizableFunctorBase::real_type; - Communicate* c = OHMMS::Controller; - UserFunctor uf("test_functor"); // This may or may not need to be present diff --git a/src/Sandbox/ParticleIOUtility.cpp b/src/Sandbox/ParticleIOUtility.cpp index 807524bcd9..d0034787ca 100644 --- a/src/Sandbox/ParticleIOUtility.cpp +++ b/src/Sandbox/ParticleIOUtility.cpp @@ -48,9 +48,13 @@ void expandSuperCell(const ParticleSet& in, const Tensor& tmat, const int natoms = in.getTotalNum(); const int numCopies = std::abs(det(tmat)); + std::vector group_sizes; + for (int is = 0; is < in.groups(); is++) + group_sizes.push_back(in.groupsize(is) * numCopies); + out.create(group_sizes); + const auto& primPos(in.R); const auto& primTypes(in.GroupID); - out.create({natoms * numCopies}); const int maxCopies = 10; int index = 0; //set the unit to the Cartesian! diff --git a/src/Sandbox/diff_distancetables.cpp b/src/Sandbox/diff_distancetables.cpp index 402e1f04a0..1b5b094206 100644 --- a/src/Sandbox/diff_distancetables.cpp +++ b/src/Sandbox/diff_distancetables.cpp @@ -88,7 +88,8 @@ int main(int argc, char** argv) auto super_lattice(createSuperLattice(create_prim_lattice(), tmat)); super_lattice.LR_rc = 5; - ParticleSet ions(super_lattice), els(super_lattice); + SimulationCell supercell(super_lattice); + ParticleSet ions(supercell), els(supercell); ions.setName("ion0"); els.setName("e"); diff --git a/src/Sandbox/einspline_spo.cpp b/src/Sandbox/einspline_spo.cpp index 5a4893fe7f..77548f316d 100644 --- a/src/Sandbox/einspline_spo.cpp +++ b/src/Sandbox/einspline_spo.cpp @@ -112,9 +112,9 @@ int main(int argc, char** argv) spo_type spo_main; int nTiles = 1; - auto super_lattice(createSuperLattice(create_prim_lattice(), tmat)); + SimulationCell supercell(createSuperLattice(create_prim_lattice(), tmat)); { - ParticleSet ions(super_lattice); + ParticleSet ions(supercell); tile_cell(ions, tmat); const int nions = ions.getTotalNum(); const int nels = count_electrons(ions) / 2; @@ -124,7 +124,7 @@ int main(int argc, char** argv) cout << "\nNumber of orbitals/splines = " << nels << " and Tile size = " << tileSize << " and Number of tiles = " << nTiles << " and Iterations = " << nsteps << endl; spo_main.set(nx, ny, nz, nels, nTiles); - spo_main.Lattice.set(super_lattice.R); + spo_main.Lattice.set(supercell.getLattice().R); } double tInit = 0.0; @@ -156,7 +156,7 @@ int main(int argc, char** argv) //create generator within the thread RandomGenerator random_th(MakeSeed(teamID, np)); - ParticleSet ions(super_lattice), els(super_lattice); + ParticleSet ions(supercell), els(supercell); tile_cell(ions, tmat); const int nions = ions.getTotalNum(); diff --git a/src/Sandbox/einspline_spo_nested.cpp b/src/Sandbox/einspline_spo_nested.cpp index ce29dc9817..ffb453b516 100644 --- a/src/Sandbox/einspline_spo_nested.cpp +++ b/src/Sandbox/einspline_spo_nested.cpp @@ -102,9 +102,9 @@ int main(int argc, char** argv) spo_type spo_main; int nTiles = 1; - auto super_lattice(createSuperLattice(create_prim_lattice(), tmat)); + SimulationCell supercell(createSuperLattice(create_prim_lattice(), tmat)); { - ParticleSet ions(super_lattice); + ParticleSet ions(supercell); tile_cell(ions, tmat); const int nions = ions.getTotalNum(); const int nels = count_electrons(ions) / 2; @@ -114,7 +114,7 @@ int main(int argc, char** argv) cout << "\nNumber of orbitals/splines = " << nels << " and Tile size = " << tileSize << " and Number of tiles = " << nTiles << " and Iterations = " << nsteps << endl; spo_main.set(nx, ny, nz, nels, nTiles); - spo_main.Lattice.set(super_lattice.R); + spo_main.Lattice.set(supercell.getLattice().R); } double tInit = 0.0; @@ -134,7 +134,7 @@ int main(int argc, char** argv) //create generator within the thread RandomGenerator random_th(MakeSeed(ip, np)); - ParticleSet ions(super_lattice), els(super_lattice); + ParticleSet ions(supercell), els(supercell); tile_cell(ions, tmat); const int nions = ions.getTotalNum(); diff --git a/src/Sandbox/input/graphite.hpp b/src/Sandbox/input/graphite.hpp index 71d1b8a4a4..617857acc5 100644 --- a/src/Sandbox/input/graphite.hpp +++ b/src/Sandbox/input/graphite.hpp @@ -33,15 +33,12 @@ inline auto create_prim_lattice() */ void tile_cell(ParticleSet& ions, Tensor& tmat) { - auto prim_lat(create_prim_lattice()); - // create Ni and O by group - std::vector graphite_group{4}; - ParticleSet prim_ions(prim_lat); - // create particles by groups - prim_ions.create(graphite_group); + SimulationCell sim_cell(create_prim_lattice()); + ParticleSet prim_ions(sim_cell); // using lattice coordinates prim_ions.R.InUnit = PosUnit::Lattice; + // create particles by groups prim_ions.create({4}); prim_ions.R[0] = {0.0, 0.0, 0.0}; prim_ions.R[1] = {0.0, 2.68525, 0.0}; diff --git a/src/Sandbox/input/nio.hpp b/src/Sandbox/input/nio.hpp index bf0879fa24..be1df977e7 100644 --- a/src/Sandbox/input/nio.hpp +++ b/src/Sandbox/input/nio.hpp @@ -27,15 +27,13 @@ inline auto create_prim_lattice() void tile_cell(ParticleSet& ions, const Tensor& tmat) { - auto prim_lat(create_prim_lattice()); - // create Ni and O by group - std::vector nio_group{16, 16}; - ParticleSet prim_ions(prim_lat); - // create particles by groups - prim_ions.create(nio_group); + SimulationCell sim_cell(create_prim_lattice()); + ParticleSet prim_ions(sim_cell); // using lattice coordinates prim_ions.R.InUnit = PosUnit::Lattice; + // create Ni and O by group + prim_ions.create({16, 16}); // O prim_ions.R[0] = {0.5, 0.0, 0.25}; prim_ions.R[1] = {0.0, 0.0, 0.75}; diff --git a/src/Sandbox/restart.cpp b/src/Sandbox/restart.cpp index ffbb5b861d..75846232b8 100644 --- a/src/Sandbox/restart.cpp +++ b/src/Sandbox/restart.cpp @@ -115,7 +115,7 @@ int main(int argc, char** argv) if (!AverageWalkersPerNode) AverageWalkersPerNode = NumThreads; //set nwtot, to be random - nwtot = std::abs(AverageWalkersPerNode + myComm->rank() % 5 - 2); + nwtot = std::max(1, AverageWalkersPerNode + myComm->rank() % 5 - 2); FairDivideLow(nwtot, NumThreads, wPerNode); //Random.init(iseed); @@ -125,46 +125,41 @@ int main(int argc, char** argv) if (myComm->rank()) outputManager.shutOff(); - int nptcl = 0; double t0 = 0.0, t1 = 0.0; - auto super_lattice(createSuperLattice(create_prim_lattice(), tmat)); - ParticleSet ions(super_lattice); + SimulationCell supercell(createSuperLattice(create_prim_lattice(), tmat)); + ParticleSet ions(supercell); tile_cell(ions, tmat); auto& rnc_children = RandomNumberControl::getChildren(); std::vector mt(Random.state_size(), 0); std::vector> mt_children(NumThreads, mt); - std::vector elecs(NumThreads, MCWalkerConfiguration(super_lattice)); + MCWalkerConfiguration elecs_with_walkers(supercell); + + const int nions = ions.getTotalNum(); + const int nels = count_electrons(ions); + + elecs_with_walkers.create({nels / 2, nels - nels / 2}); + elecs_with_walkers.createWalkers(nwtot); + + std::vector elecs(NumThreads, elecs_with_walkers); #pragma omp parallel reduction(+ : t0) { const int ip = omp_get_thread_num(); - MCWalkerConfiguration& els = elecs[ip]; + auto& els = elecs[ip]; RandomNumberControl::Generator& random_th = *rnc_children[ip]; - const int nions = ions.getTotalNum(); - const int nels = count_electrons(ions); - const int nels3 = 3 * nels; - -#pragma omp master - nptcl = nels; - - { //create up/down electrons - els.create({nels / 2, nels - nels / 2}); + { //setup up/down electrons els.R.InUnit = PosUnit::Lattice; - std::generate(&els.R[0][0], &els.R[0][0] + nels3, std::ref(random_th)); + std::generate(&els.R[0][0], &els.R[0][0] + nels * 3, std::ref(random_th)); els.convert2Cart(els.R); // convert to Cartiesian els.update(); } - if (!ip) - elecs[0].createWalkers(nwtot); -#pragma omp barrier - - for (MCWalkerConfiguration::iterator wi = elecs[0].begin() + wPerNode[ip]; - wi != elecs[0].begin() + wPerNode[ip + 1]; wi++) + for (MCWalkerConfiguration::iterator wi = elecs_with_walkers.begin() + wPerNode[ip]; + wi != elecs_with_walkers.begin() + wPerNode[ip + 1]; wi++) els.saveWalker(**wi); // save random seeds @@ -172,7 +167,7 @@ int main(int argc, char** argv) } //end of omp parallel Random.save(mt); - setWalkerOffsets(elecs[0], myComm); + setWalkerOffsets(elecs_with_walkers, myComm); //storage variables for timers double h5write = 0.0, h5read = 0.0; //random seed R/W speeds @@ -231,10 +226,10 @@ int main(int argc, char** argv) } // dump electron coordinates. - HDFWalkerOutput wOut(elecs[0].getTotalNum(), directory + "restart", myComm); + HDFWalkerOutput wOut(elecs_with_walkers.getTotalNum(), directory + "restart", myComm); myComm->barrier(); h5clock.restart(); //start timer - wOut.dump(elecs[0], 1); + wOut.dump(elecs_with_walkers, 1); myComm->barrier(); walkerWrite += h5clock.elapsed(); //store timer if (!myComm->rank()) @@ -242,9 +237,9 @@ int main(int argc, char** argv) // save walkers before destroying them std::vector saved_walkers; - for (int wi = 0; wi < elecs[0].getActiveWalkers(); wi++) - saved_walkers.push_back(*elecs[0][wi]); - elecs[0].destroyWalkers(elecs[0].begin(), elecs[0].end()); + for (int wi = 0; wi < elecs_with_walkers.getActiveWalkers(); wi++) + saved_walkers.push_back(*elecs_with_walkers[wi]); + elecs_with_walkers.destroyWalkers(elecs_with_walkers.begin(), elecs_with_walkers.end()); // load walkers std::string restart_input = R"( @@ -260,21 +255,21 @@ int main(int argc, char** argv) xmlNodePtr restart_leaf = xmlFirstElementChild(root); HDFVersion in_version(0, 4); - HDFWalkerInput_0_4 wIn(elecs[0], elecs[0].getTotalNum(), myComm, in_version); + HDFWalkerInput_0_4 wIn(elecs_with_walkers, elecs_with_walkers.getTotalNum(), myComm, in_version); myComm->barrier(); h5clock.restart(); //start timer wIn.put(restart_leaf); myComm->barrier(); walkerRead += h5clock.elapsed(); //store time spent - if (saved_walkers.size() != elecs[0].getActiveWalkers()) + if (saved_walkers.size() != elecs_with_walkers.getActiveWalkers()) std::cout << "Fail: Rank " << myComm->rank() << " had " << saved_walkers.size() << " walkers but loaded only " - << elecs[0].getActiveWalkers() << " walkers from file!" << std::endl; + << elecs_with_walkers.getActiveWalkers() << " walkers from file!" << std::endl; mismatch_count = 0; for (int wi = 0; wi < saved_walkers.size(); wi++) { - saved_walkers[wi].R = saved_walkers[wi].R - elecs[0][wi]->R; + saved_walkers[wi].R = saved_walkers[wi].R - elecs_with_walkers[wi]->R; if (Dot(saved_walkers[wi].R, saved_walkers[wi].R) > std::numeric_limits::epsilon()) mismatch_count++; } @@ -311,15 +306,15 @@ int main(int argc, char** argv) if (subComm->getGroupID() == 0) { - elecs[0].destroyWalkers(elecs[0].begin(), elecs[0].end()); - HDFWalkerInput_0_4 subwIn(elecs[0], elecs[0].getTotalNum(), subComm, in_version); + elecs_with_walkers.destroyWalkers(elecs_with_walkers.begin(), elecs_with_walkers.end()); + HDFWalkerInput_0_4 subwIn(elecs_with_walkers, elecs_with_walkers.getTotalNum(), subComm, in_version); subwIn.put(restart_leaf); subComm->barrier(); if (!subComm->rank()) std::cout << "Walkers are loaded again by the subgroup!\n"; - setWalkerOffsets(elecs[0], subComm); - HDFWalkerOutput subwOut(elecs[0].getTotalNum(), "XXXX", subComm); - subwOut.dump(elecs[0], 1); + setWalkerOffsets(elecs_with_walkers, subComm); + HDFWalkerOutput subwOut(elecs_with_walkers.getTotalNum(), "XXXX", subComm); + subwOut.dump(elecs_with_walkers, 1); if (!subComm->rank()) std::cout << "Walkers are dumped again by the subgroup!\n"; } diff --git a/src/Utilities/for_testing/NativeInitializerPrint.hpp b/src/Utilities/for_testing/NativeInitializerPrint.hpp index 2c92fb61fc..5802b63b6d 100644 --- a/src/Utilities/for_testing/NativeInitializerPrint.hpp +++ b/src/Utilities/for_testing/NativeInitializerPrint.hpp @@ -89,8 +89,8 @@ inline std::ostream& operator<<(std::ostream& out, const NativePrint -inline std::ostream& operator<<(std::ostream& out, const NativePrint>& np_vec) +template +inline std::ostream& operator<<(std::ostream& out, const NativePrint>& np_vec) { out << "{ "; auto vec = np_vec.get_obj(); @@ -103,6 +103,7 @@ inline std::ostream& operator<<(std::ostream& out, const NativePrint>& return out; } + template inline std::ostream& operator<<( std::ostream& out, diff --git a/src/integration_testing/MockGoldWalkerElements.cpp b/src/integration_testing/MockGoldWalkerElements.cpp index acb8e6642c..d80fe81f2c 100644 --- a/src/integration_testing/MockGoldWalkerElements.cpp +++ b/src/integration_testing/MockGoldWalkerElements.cpp @@ -37,6 +37,15 @@ MockGoldWalkerElements makeGoldWalkerElementsWithEE(Communicate* comm, RuntimeOp return MockGoldWalkerElements(comm, runtime_opt, wfp_diamondC, hamp_ee); } +MockGoldWalkerElements makeGoldWalkerElementsWithEI(Communicate* comm, RuntimeOptions runtime_opt) +{ + using namespace std::placeholders; + MockGoldWalkerElements::WaveFunctionPoolFactoryFunc wfp_diamondC = + std::bind(MinimalWaveFunctionPool::make_diamondC_1x1x1, _1, _2, _3); + MockGoldWalkerElements::HamPoolFactoryFunc hamp_ei = std::bind(MinimalHamiltonianPool::makeHamWithEI, _1, _2, _3); + return MockGoldWalkerElements(comm, runtime_opt, wfp_diamondC, hamp_ei); +} + MockGoldWalkerElements makeGoldWalkerElementsWithEEEI(Communicate* comm, RuntimeOptions runtime_opt) { using namespace std::placeholders; diff --git a/src/integration_testing/MockGoldWalkerElements.h b/src/integration_testing/MockGoldWalkerElements.h index 6e616fd8c2..5abe74e2f2 100644 --- a/src/integration_testing/MockGoldWalkerElements.h +++ b/src/integration_testing/MockGoldWalkerElements.h @@ -55,6 +55,10 @@ class MockGoldWalkerElements * electron interaction and electron ion interaction */ MockGoldWalkerElements makeGoldWalkerElementsWithEE(Communicate*, RuntimeOptions run_time_opt); +/** make walker elements with primary hamiltonian with Coulombic electron + * ion interaction + */ +MockGoldWalkerElements makeGoldWalkerElementsWithEI(Communicate*, RuntimeOptions run_time_opt); /** make walker elements with a primary hamiltonian with Coulombic electron * electron interaction and electron ion interaction and ion ion interaction. */ diff --git a/src/io/OhmmsData/tests/test_AttributeSet.cpp b/src/io/OhmmsData/tests/test_AttributeSet.cpp index 9f0ba2fd3a..cad48c0a66 100644 --- a/src/io/OhmmsData/tests/test_AttributeSet.cpp +++ b/src/io/OhmmsData/tests/test_AttributeSet.cpp @@ -27,7 +27,6 @@ TEST_CASE("AttributeSet", "[xml]") Libxml2Document doc; REQUIRE(doc.parseFromString(content)); - xmlNodePtr root = doc.getRoot(); OhmmsAttributeSet pattrib; string name = "default_name"; string other = "default"; diff --git a/src/io/OhmmsData/tests/test_xml.cpp b/src/io/OhmmsData/tests/test_xml.cpp index 3c9fa9537f..67f522e67e 100644 --- a/src/io/OhmmsData/tests/test_xml.cpp +++ b/src/io/OhmmsData/tests/test_xml.cpp @@ -114,7 +114,6 @@ TEST_CASE("putContent", "[xml]") putContent(e, item); REQUIRE(e.size() == 2); - vector f; item = xmlNextElementSibling(item); REQUIRE(string((char*)item->name) == "item5"); // Will hang, don't test for now diff --git a/src/io/hdf/hdf_archive.cpp b/src/io/hdf/hdf_archive.cpp index 3dd22b6854..4dc9ce5485 100644 --- a/src/io/hdf/hdf_archive.cpp +++ b/src/io/hdf/hdf_archive.cpp @@ -73,7 +73,13 @@ void hdf_archive::create_basic_plist() H5Pclose(file_cpl_); throw std::runtime_error("hdf_archive failed to create link create properties!"); } - H5Pset_create_intermediate_group(lcpl_id, true); + if (H5Pset_create_intermediate_group(lcpl_id, true) < 0) + { + H5Pclose(file_apl_); + H5Pclose(file_cpl_); + H5Pclose(lcpl_id); + throw std::runtime_error("hdf_archive failed to set link create properties!"); + } xfer_plist = H5Pcreate(H5P_DATASET_XFER); if (xfer_plist == H5I_INVALID_HID) { @@ -98,11 +104,16 @@ void hdf_archive::set_access_plist(Communicate* comm, bool request_pio) // This in needed as well other resulting logic to support the unlikely // optimization of using the global H5P_DEFAULT instead of just // having hdf_archive own its access plist. - H5Pset_all_coll_metadata_ops(file_apl_, true); - H5Pset_coll_metadata_write(file_apl_, true); - H5Pset_fapl_mpio(file_apl_, comm->getMPI(), info); - // enable parallel collective I/O - H5Pset_dxpl_mpio(xfer_plist, H5FD_MPIO_COLLECTIVE); + if (H5Pset_all_coll_metadata_ops(file_apl_, true) < 0 || H5Pset_coll_metadata_write(file_apl_, true) < 0 || + H5Pset_fapl_mpio(file_apl_, comm->getMPI(), info) < 0 || + H5Pset_dxpl_mpio(xfer_plist, H5FD_MPIO_COLLECTIVE) < 0) + { + H5Pclose(file_apl_); + H5Pclose(file_cpl_); + H5Pclose(lcpl_id); + H5Pclose(xfer_plist); + throw std::runtime_error("hdf_archive failed to set parallel HDF5 properties!"); + } use_phdf5 = true; } #endif @@ -133,11 +144,15 @@ void hdf_archive::set_access_plist(boost::mpi3::communicator& comm, bool request #if defined(ENABLE_PHDF5) // enable parallel I/O MPI_Info info = MPI_INFO_NULL; - H5Pset_all_coll_metadata_ops(file_apl_, true); - H5Pset_coll_metadata_write(file_apl_, true); - H5Pset_fapl_mpio(file_apl_, comm.get(), info); - // enable parallel collective I/O - H5Pset_dxpl_mpio(xfer_plist, H5FD_MPIO_COLLECTIVE); + if (H5Pset_all_coll_metadata_ops(file_apl_, true) < 0 || H5Pset_coll_metadata_write(file_apl_, true) < 0 || + H5Pset_fapl_mpio(file_apl_, comm.get(), info) < 0 || H5Pset_dxpl_mpio(xfer_plist, H5FD_MPIO_COLLECTIVE) < 0) + { + H5Pclose(file_apl_); + H5Pclose(file_cpl_); + H5Pclose(lcpl_id); + H5Pclose(xfer_plist); + throw std::runtime_error("hdf_archive failed to set parallel HDF5 properties!"); + } use_phdf5 = true; #else use_phdf5 = false; @@ -198,13 +213,14 @@ bool hdf_archive::is_group(const std::string& aname) H5O_info_t oinfo; #endif oinfo.type = H5O_TYPE_UNKNOWN; + herr_t status; #if H5_VERSION_GE(1, 12, 0) - H5Oget_info_by_name3(p, aname.c_str(), &oinfo, H5O_INFO_BASIC, H5P_DEFAULT); + status = H5Oget_info_by_name3(p, aname.c_str(), &oinfo, H5O_INFO_BASIC, H5P_DEFAULT); #else - H5Oget_info_by_name(p, aname.c_str(), &oinfo, H5P_DEFAULT); + status = H5Oget_info_by_name(p, aname.c_str(), &oinfo, H5P_DEFAULT); #endif - if (oinfo.type != H5O_TYPE_GROUP) + if (status < 0 || oinfo.type != H5O_TYPE_GROUP) return false; return true; } @@ -234,11 +250,14 @@ void hdf_archive::push(const std::string& gname, bool createit) oinfo.type = H5O_TYPE_UNKNOWN; if (H5Lexists(p, gname.c_str(), H5P_DEFAULT) > 0) { + herr_t status; #if H5_VERSION_GE(1, 12, 0) - H5Oget_info_by_name3(p, gname.c_str(), &oinfo, H5O_INFO_BASIC, H5P_DEFAULT); + status = H5Oget_info_by_name3(p, gname.c_str(), &oinfo, H5O_INFO_BASIC, H5P_DEFAULT); #else - H5Oget_info_by_name(p, gname.c_str(), &oinfo, H5P_DEFAULT); + status = H5Oget_info_by_name(p, gname.c_str(), &oinfo, H5P_DEFAULT); #endif + if (status < 0) + oinfo.type = H5O_TYPE_UNKNOWN; } if ((oinfo.type != H5O_TYPE_GROUP) && createit) diff --git a/src/io/hdf/hdf_archive.h b/src/io/hdf/hdf_archive.h index 70a8e634d6..48aa0e6e21 100644 --- a/src/io/hdf/hdf_archive.h +++ b/src/io/hdf/hdf_archive.h @@ -155,7 +155,8 @@ class hdf_archive inline void flush() { if (file_id != is_closed) - H5Fflush(file_id, H5F_SCOPE_LOCAL); + if (H5Fflush(file_id, H5F_SCOPE_LOCAL) < 0) + throw std::runtime_error("H5Fflush failed."); } ///return true if the file is closed @@ -414,14 +415,6 @@ class hdf_archive hyperslab_proxy pxy(data, globals, counts, offsets); read(pxy, aname); } - - inline void unlink(const std::string& aname) - { - if (Mode[NOIO]) - return; - hid_t p = group_id.empty() ? file_id : group_id.top(); - herr_t status = H5Ldelete(p, aname.c_str(), H5P_DEFAULT); - } }; } // namespace qmcplusplus diff --git a/src/io/hdf/hdf_stl.h b/src/io/hdf/hdf_stl.h index 4336b3695b..f5032e78d8 100644 --- a/src/io/hdf/hdf_stl.h +++ b/src/io/hdf/hdf_stl.h @@ -42,18 +42,14 @@ struct h5data_proxy> : public h5_space_type } inline bool write(const data_type& ref, hid_t grp, const std::string& aname, hid_t xfer_plist = H5P_DEFAULT) const - { - return h5d_write(grp, aname.c_str(), FileSpace::rank, dims, get_address(ref.data()), xfer_plist); - } + { return h5d_write(grp, aname.c_str(), FileSpace::rank, dims, get_address(ref.data()), xfer_plist); } inline bool write(const data_type& ref, hid_t grp, const std::string& aname, const std::vector& dvec, hid_t xfer_plist) const - { - return h5d_write(grp, aname.c_str(), dvec.size(), dvec.data(), get_address(ref.data()), xfer_plist); - } + { return h5d_write(grp, aname.c_str(), dvec.size(), dvec.data(), get_address(ref.data()), xfer_plist); } inline bool append(const data_type& ref, hid_t grp, @@ -162,33 +158,61 @@ struct h5data_proxy inline bool read(data_type& ref, hid_t grp, const std::string& aname, hid_t xfer_plist = H5P_DEFAULT) { hid_t dataset = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); - if (dataset > -1) + if (dataset < 0) + return false; + hid_t datatype = H5Dget_type(dataset); + if (datatype < 0) + { + H5Dclose(dataset); + return false; + } + hsize_t dim_out = 0; + if (datatype == H5T_NATIVE_CHAR) { - hid_t datatype = H5Dget_type(dataset); - hsize_t dim_out; - if (datatype == H5T_NATIVE_CHAR) + hid_t dataspace = H5Dget_space(dataset); + if (dataspace < 0) { - hid_t dataspace = H5Dget_space(dataset); - hid_t status = H5Sget_simple_extent_dims(dataspace, &dim_out, NULL); - H5Sclose(dataspace); + H5Tclose(datatype); + H5Dclose(dataset); + return false; } - else + int ndims = H5Sget_simple_extent_dims(dataspace, &dim_out, NULL); + H5Sclose(dataspace); + if (ndims < 0) { - dim_out = H5Tget_size(datatype); + H5Tclose(datatype); + H5Dclose(dataset); + return false; } - ref.resize(dim_out); - herr_t ret = H5Dread(dataset, datatype, H5S_ALL, H5S_ALL, xfer_plist, &(ref[0])); - H5Tclose(datatype); - H5Dclose(dataset); - return ret != -1; } - return false; + else + { + size_t size = H5Tget_size(datatype); + if (size == 0) + { + H5Tclose(datatype); + H5Dclose(dataset); + return false; + } + dim_out = size; + } + ref.resize(dim_out); + herr_t ret = H5Dread(dataset, datatype, H5S_ALL, H5S_ALL, xfer_plist, &(ref[0])); + H5Tclose(datatype); + H5Dclose(dataset); + return ret >= 0; } inline bool write(const data_type& ref, hid_t grp, const std::string& aname, hid_t xfer_plist = H5P_DEFAULT) const { hid_t str80 = H5Tcopy(H5T_C_S1); - H5Tset_size(str80, ref.size()); + if (str80 < 0) + return false; + if (H5Tset_size(str80, ref.size()) < 0) + { + H5Tclose(str80); + return false; + } hsize_t dim = 1; herr_t ret = -1; @@ -196,17 +220,29 @@ struct h5data_proxy if (h1 < 0) // missing create one { hid_t dataspace = H5Screate_simple(1, &dim, NULL); - hid_t dataset = H5Dcreate(grp, aname.c_str(), str80, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); - ret = H5Dwrite(dataset, str80, H5S_ALL, H5S_ALL, xfer_plist, ref.data()); + if (dataspace < 0) + { + H5Tclose(str80); + return false; + } + hid_t dataset = H5Dcreate(grp, aname.c_str(), str80, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataset < 0) + { + H5Sclose(dataspace); + H5Tclose(str80); + return false; + } + ret = H5Dwrite(dataset, str80, H5S_ALL, H5S_ALL, xfer_plist, ref.data()); H5Sclose(dataspace); H5Dclose(dataset); } else { ret = H5Dwrite(h1, str80, H5S_ALL, H5S_ALL, xfer_plist, ref.data()); + H5Dclose(h1); } - H5Dclose(h1); - return ret != -1; + H5Tclose(str80); + return ret >= 0; } }; @@ -221,23 +257,46 @@ struct h5data_proxy> inline bool read(data_type& ref, hid_t grp, const std::string& aname, hid_t xfer_plist = H5P_DEFAULT) { hid_t datatype = H5Tcopy(H5T_C_S1); - H5Tset_size(datatype, H5T_VARIABLE); + if (datatype < 0) + return false; + if (H5Tset_size(datatype, H5T_VARIABLE) < 0) + { + H5Tclose(datatype); + return false; + } hid_t dataset = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); std::vector char_list; herr_t ret = -1; - if (dataset > -1) + if (dataset >= 0) { - hsize_t dim_out; + hsize_t dim_out = 0; hid_t dataspace = H5Dget_space(dataset); - hid_t status = H5Sget_simple_extent_dims(dataspace, &dim_out, NULL); + if (dataspace < 0) + { + H5Dclose(dataset); + H5Tclose(datatype); + return false; + } + int ndims = H5Sget_simple_extent_dims(dataspace, &dim_out, NULL); + if (ndims < 0) + { + H5Sclose(dataspace); + H5Dclose(dataset); + H5Tclose(datatype); + return false; + } char_list.resize(dim_out); ret = H5Dread(dataset, datatype, H5S_ALL, H5S_ALL, xfer_plist, char_list.data()); - for (std::size_t i = 0; i < dim_out; i++) - ref.push_back(char_list[i]); + if (ret >= 0) + { + for (std::size_t i = 0; i < dim_out; i++) + ref.push_back(char_list[i]); + } - H5Dvlen_reclaim(datatype, dataspace, xfer_plist, char_list.data()); + if (H5Dvlen_reclaim(datatype, dataspace, xfer_plist, char_list.data()) < 0) + ret = -1; H5Sclose(dataspace); H5Dclose(dataset); @@ -255,7 +314,13 @@ struct h5data_proxy> // and stackoverflow // https://stackoverflow.com/questions/6184817/hdf5-inserting-a-set-of-strings-in-a-dataset hid_t datatype = H5Tcopy(H5T_C_S1); - H5Tset_size(datatype, H5T_VARIABLE); + if (datatype < 0) + return false; + if (H5Tset_size(datatype, H5T_VARIABLE) < 0) + { + H5Tclose(datatype); + return false; + } hsize_t dim = ref.size(); // Create vector of pointers to the actual string data @@ -268,15 +333,29 @@ struct h5data_proxy> if (h1 < 0) // missing create one { hid_t dataspace = H5Screate_simple(1, &dim, NULL); - hid_t dataset = H5Dcreate(grp, aname.c_str(), datatype, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); - ret = H5Dwrite(dataset, datatype, H5S_ALL, H5S_ALL, xfer_plist, char_list.data()); + if (dataspace < 0) + { + H5Tclose(datatype); + return false; + } + hid_t dataset = H5Dcreate(grp, aname.c_str(), datatype, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataset < 0) + { + H5Sclose(dataspace); + H5Tclose(datatype); + return false; + } + ret = H5Dwrite(dataset, datatype, H5S_ALL, H5S_ALL, xfer_plist, char_list.data()); H5Sclose(dataspace); H5Dclose(dataset); } else + { ret = H5Dwrite(h1, datatype, H5S_ALL, H5S_ALL, xfer_plist, char_list.data()); + H5Dclose(h1); + } - H5Dclose(h1); + H5Tclose(datatype); return ret >= 0; } }; diff --git a/src/io/hdf/hdf_wrapper_functions.h b/src/io/hdf/hdf_wrapper_functions.h index 10e3a6d70a..25b15d8b7d 100644 --- a/src/io/hdf/hdf_wrapper_functions.h +++ b/src/io/hdf/hdf_wrapper_functions.h @@ -47,20 +47,36 @@ inline bool getDataShape(hid_t grp, const std::string& aname, std::vector& s using TSpaceType = h5_space_type; TSpaceType TSpace; - hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); + hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); + if (h1 < 0) + return false; hid_t dataspace = H5Dget_space(h1); - int rank = H5Sget_simple_extent_ndims(dataspace); + if (dataspace < 0) + { + H5Dclose(h1); + return false; + } + int rank = H5Sget_simple_extent_ndims(dataspace); bool success = false; - if (h1 >= 0 && dataspace >= 0 && rank >= 0) + if (rank >= 0) { // check if the rank is sufficient to hold the data type if (rank < TSpaceType::rank) + { + H5Sclose(dataspace); + H5Dclose(h1); throw std::runtime_error(aname + " dataset is too small for the requested data type"); + } else { std::vector sizes_in(rank); - int status_n = H5Sget_simple_extent_dims(dataspace, sizes_in.data(), NULL); + if (H5Sget_simple_extent_dims(dataspace, sizes_in.data(), NULL) < 0) + { + H5Sclose(dataspace); + H5Dclose(h1); + return false; + } // check if the lowest dimensions match the data type int user_rank = rank - TSpaceType::added_rank(); @@ -69,8 +85,12 @@ inline bool getDataShape(hid_t grp, const std::string& aname, std::vector& s if (sizes_in[dim] != TSpace.dims[dim_type]) size_match = false; if (!size_match) + { + H5Sclose(dataspace); + H5Dclose(h1); throw std::runtime_error("The lower dimensions (container element type) of " + aname + " dataset do not match the requested data type"); + } else { // save the sizes of each directions excluding dimensions contributed by the data type @@ -139,10 +159,7 @@ inline bool h5d_check_existence(hid_t grp, const std::string& aname) return true; hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); if (h1 < 0) - { - H5Dclose(h1); return false; - } H5Dclose(h1); return true; } @@ -153,12 +170,18 @@ inline bool h5d_check_type(hid_t grp, const std::string& aname) if (grp < 0) return true; hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); + if (h1 < 0) + throw std::runtime_error(aname + " dataset either does not exist or there was an error opening it."); T temp(0); hid_t h5d_type_id = get_h5_datatype(temp); hid_t datatype = H5Dget_type(h1); - if (datatype == H5I_INVALID_HID) + if (datatype < 0) + { + H5Dclose(h1); throw std::runtime_error(aname + " dataset either does not exist or there was an error determining its type."); + } htri_t equality_check = H5Tequal(datatype, h5d_type_id); + H5Tclose(datatype); H5Dclose(h1); switch (equality_check) { @@ -187,17 +210,24 @@ inline bool h5d_write(hid_t grp, if (h1 < 0) //missing create one { hid_t dataspace = H5Screate_simple(ndims, dims, NULL); - hid_t dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); - ret = H5Dwrite(dataset, h5d_type_id, H5S_ALL, H5S_ALL, xfer_plist, first); + if (dataspace < 0) + return false; + hid_t dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataset < 0) + { + H5Sclose(dataspace); + return false; + } + ret = H5Dwrite(dataset, h5d_type_id, H5S_ALL, H5S_ALL, xfer_plist, first); H5Sclose(dataspace); H5Dclose(dataset); } else { ret = H5Dwrite(h1, h5d_type_id, H5S_ALL, H5S_ALL, H5P_DEFAULT, first); + H5Dclose(h1); } - H5Dclose(h1); - return ret != -1; + return ret >= 0; } // MAM: Make new h5d_read/write overloads that take more parameters which allow you to @@ -221,10 +251,22 @@ bool h5d_read(hid_t grp, hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); if (h1 < 0) return false; - //herr_t ret = H5Dread(h1, h5d_type_id, H5S_ALL, H5S_ALL, xfer_plist, first); hid_t dataspace = H5Dget_space(h1); - hid_t memspace = H5Screate_simple(ndims, counts, NULL); + if (dataspace < 0) + { + H5Dclose(h1); + return false; + } + + hid_t memspace = H5Screate_simple(ndims, counts, NULL); + if (memspace < 0) + { + H5Sclose(dataspace); + H5Dclose(h1); + return false; + } + // According to the HDF5 manual (https://support.hdfgroup.org/HDF5/doc/RM/H5S/H5Sselect_hyperslab.htm) // , the fifth argument (count) means the number of hyper-slabs to select along each dimensions // while the sixth argument (block) is the size of each hyper-slab. @@ -236,15 +278,16 @@ bool h5d_read(hid_t grp, // , but it implies writing count hyper-slabs along each dimension and each hyper-slab is of size one. const std::vector ones(ndims, 1); herr_t ret = H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); - - hid_t h5d_type_id = get_h5_datatype(*first); - ret = H5Dread(h1, h5d_type_id, memspace, dataspace, xfer_plist, first); + if (ret >= 0) + { + hid_t h5d_type_id = get_h5_datatype(*first); + ret = H5Dread(h1, h5d_type_id, memspace, dataspace, xfer_plist, first); + } H5Sclose(dataspace); H5Sclose(memspace); - H5Dclose(h1); - return ret != -1; + return ret >= 0; } @@ -262,39 +305,70 @@ inline bool h5d_write(hid_t grp, return true; hid_t h5d_type_id = get_h5_datatype(*first); hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); - hid_t filespace, memspace; - herr_t ret = -1; + herr_t ret = -1; const std::vector ones(ndims, 1); if (h1 < 0) //missing create one { hid_t dataspace = H5Screate_simple(ndims, gcounts, NULL); - hid_t dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataspace < 0) + return false; + hid_t dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataset < 0) + { + H5Sclose(dataspace); + return false; + } hid_t filespace = H5Dget_space(dataset); - ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); - - hid_t memspace = H5Screate_simple(ndims, counts, NULL); - ret = H5Dwrite(dataset, h5d_type_id, memspace, filespace, xfer_plist, first); + if (filespace < 0) + { + H5Dclose(dataset); + H5Sclose(dataspace); + return false; + } + ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); + if (ret >= 0) + { + hid_t memspace = H5Screate_simple(ndims, counts, NULL); + if (memspace >= 0) + { + ret = H5Dwrite(dataset, h5d_type_id, memspace, filespace, xfer_plist, first); + H5Dclose(memspace); + } + else + ret = -1; + } - H5Dclose(memspace); H5Sclose(filespace); H5Dclose(dataset); H5Sclose(dataspace); } else { - filespace = H5Dget_space(h1); - ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); - - memspace = H5Screate_simple(ndims, counts, NULL); - ret = H5Dwrite(h1, h5d_type_id, memspace, filespace, xfer_plist, first); + hid_t filespace = H5Dget_space(h1); + if (filespace < 0) + { + H5Dclose(h1); + return false; + } + ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); + if (ret >= 0) + { + hid_t memspace = H5Screate_simple(ndims, counts, NULL); + if (memspace >= 0) + { + ret = H5Dwrite(h1, h5d_type_id, memspace, filespace, xfer_plist, first); + H5Dclose(memspace); + } + else + ret = -1; + } H5Sclose(filespace); - H5Dclose(memspace); + H5Dclose(h1); } - H5Dclose(h1); - return ret != -1; + return ret >= 0; } /** return true, if successful */ @@ -319,23 +393,42 @@ bool h5d_read(hid_t grp, return false; hid_t dataspace = H5Dget_space(h1); + if (dataspace < 0) + { + H5Dclose(h1); + return false; + } if (ndims != H5Sget_simple_extent_ndims(dataspace)) + { + H5Sclose(dataspace); + H5Dclose(h1); throw std::runtime_error(aname + " dataspace does not match "); - // check gcounts??? + } const std::vector ones(std::max(ndims, mem_ndims), 1); herr_t ret = H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); - - hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL); - herr_t mem_ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts); - - hid_t h5d_type_id = get_h5_datatype(*first); - ret = H5Dread(h1, h5d_type_id, memspace, dataspace, xfer_plist, first); + if (ret >= 0) + { + hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL); + if (memspace < 0) + { + H5Sclose(dataspace); + H5Dclose(h1); + return false; + } + herr_t mem_ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts); + if (mem_ret >= 0) + { + hid_t h5d_type_id = get_h5_datatype(*first); + ret = H5Dread(h1, h5d_type_id, memspace, dataspace, xfer_plist, first); + } + else + ret = -1; + H5Sclose(memspace); + } H5Sclose(dataspace); - H5Sclose(memspace); - H5Dclose(h1); - return ret != -1; + return ret >= 0; } template @@ -354,9 +447,6 @@ inline bool h5d_write(hid_t grp, { if (grp < 0) return true; - std::cout << " h5d_write: " << mem_ndims << " " << *mem_gcounts << " " << *(mem_gcounts + 1) << " " - << *(mem_gcounts + 2) << " " << *mem_counts << " " << *(mem_counts + 1) << " " << *(mem_counts + 2) << " " - << *mem_offsets << " " << *(mem_offsets + 1) << " " << *(mem_offsets + 2) << " " << std::endl; hid_t h5d_type_id = get_h5_datatype(*first); hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT); herr_t ret = -1; @@ -365,16 +455,39 @@ inline bool h5d_write(hid_t grp, if (h1 < 0) //missing create one { hid_t dataspace = H5Screate_simple(ndims, gcounts, NULL); - hid_t dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataspace < 0) + return false; + hid_t dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT); + if (dataset < 0) + { + H5Sclose(dataspace); + return false; + } hid_t filespace = H5Dget_space(dataset); - ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); - - hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL); - ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts); - ret = H5Dwrite(dataset, h5d_type_id, memspace, filespace, xfer_plist, first); + if (filespace < 0) + { + H5Dclose(dataset); + H5Sclose(dataspace); + return false; + } + ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); + if (ret >= 0) + { + hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL); + if (memspace >= 0) + { + herr_t mem_ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts); + if (mem_ret >= 0) + ret = H5Dwrite(dataset, h5d_type_id, memspace, filespace, xfer_plist, first); + else + ret = -1; + H5Dclose(memspace); + } + else + ret = -1; + } - H5Dclose(memspace); H5Sclose(filespace); H5Dclose(dataset); H5Sclose(dataspace); @@ -382,17 +495,32 @@ inline bool h5d_write(hid_t grp, else { hid_t filespace = H5Dget_space(h1); - ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); - - hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL); - ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts); - ret = H5Dwrite(h1, h5d_type_id, memspace, filespace, xfer_plist, first); + if (filespace < 0) + { + H5Dclose(h1); + return false; + } + ret = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts); + if (ret >= 0) + { + hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL); + if (memspace >= 0) + { + herr_t mem_ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts); + if (mem_ret >= 0) + ret = H5Dwrite(h1, h5d_type_id, memspace, filespace, xfer_plist, first); + else + ret = -1; + H5Dclose(memspace); + } + else + ret = -1; + } H5Sclose(filespace); - H5Dclose(memspace); + H5Dclose(h1); } - H5Dclose(h1); - return ret != -1; + return ret >= 0; } /** Append to a hdf5 dataset @@ -419,7 +547,6 @@ inline bool h5d_append(hid_t grp, hsize_t chunk_size = 1, hid_t xfer_plist = H5P_DEFAULT) { - //app_log()< ones(ndims, 1); - herr_t hsh = H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, start.data(), NULL, ones.data(), dims); + if (H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, start.data(), NULL, ones.data(), dims) < 0) + { + H5Sclose(dataspace); + H5Dclose(dataset); + return false; + } //create memory space describing current data block memspace = H5Screate_simple(ndims, dims, NULL); + if (memspace < 0) + { + H5Sclose(dataspace); + H5Dclose(dataset); + return false; + } //append the datablock to the dataset ret = H5Dwrite(dataset, h5d_type_id, memspace, dataspace, H5P_DEFAULT, first); // update the "file pointer" current = end[0]; - - //app_log()<<" appending to dataset"<< std::endl; - //app_log()<<" ndims = "<= 0; } } // namespace qmcplusplus diff --git a/src/spline2/tests/bspline_funcs.py b/src/spline2/tests/bspline_funcs.py index 15bc9b688d..97bdfccbf4 100644 --- a/src/spline2/tests/bspline_funcs.py +++ b/src/spline2/tests/bspline_funcs.py @@ -1,86 +1,157 @@ +"""Collection of routines for generating symbolic spline functions +Some of these routines should be common with QMCWavefunctions/tests/gen_bspline_jastrow.py +""" -from sympy import * from collections import defaultdict -# Collection of routines for generating symbolic spline functions -# Some of these routines should be common with QMCWavefunctions/tests/gen_bspline_jastrow.py +from sympy import ( + And, + Expr, + IndexedBase, + Interval, + Piecewise, + Symbol, + bspline_basis_set, +) + + +def _infer_position_symbol(ival: And) -> Symbol: + """Infer the spline coordinate from an interval condition.""" + symbols = sorted([s for s in ival.free_symbols if s.name != "Delta"], key=lambda s: s.name) + if len(symbols) != 1: + raise ValueError(f"expected one spline coordinate in {ival}, found {symbols}") + return symbols[0] + + +def to_interval(ival: And, xs: Symbol | None = None) -> Interval: + """Convert relational expression to an Interval.""" + if xs is None: + xs = _infer_position_symbol(ival) -def to_interval(ival): - """Convert relational expression to an Interval""" min_val = None - lower_open = False max_val = None - upper_open = True - if isinstance(ival, And): - for rel in ival.args: - if isinstance(rel, StrictGreaterThan): - min_val = rel.args[1] - #lower_open = True - elif isinstance(rel, GreaterThan): - min_val = rel.args[1] - #lower_open = False - elif isinstance(rel, StrictLessThan): - max_val = rel.args[1] - #upper_open = True - elif isinstance(rel, LessThan): - max_val = rel.args[1] - #upper_open = False + rels = ival.args if isinstance(ival, And) else (ival,) + + for rel in rels: + expr = (rel.lhs - rel.rhs).expand() + coeff = expr.coeff(xs) + if coeff == 0: + raise ValueError(f"relation does not constrain {xs}: {rel}") + + rest = (expr - coeff * xs).expand() + bound = (-rest / coeff).simplify() + + if coeff.is_positive: + if rel.rel_op in ("<", "<="): + max_val = bound + elif rel.rel_op in (">", ">="): + min_val = bound else: - print('unhandled ',rel) + raise ValueError(f"unhandled relation: {rel}") + elif coeff.is_negative: + if rel.rel_op in ("<", "<="): + min_val = bound + elif rel.rel_op in (">", ">="): + max_val = bound + else: + raise ValueError(f"unhandled relation: {rel}") + else: + raise ValueError(f"could not determine coefficient sign for {xs}: {rel}") + + if min_val is None or max_val is None: + raise ValueError(f"could not determine interval bounds from {ival}") + return Interval(min_val, max_val, False, True) - if min_val == None or max_val == None: - print('error',ival) - return Interval(min_val, max_val, lower_open, upper_open) -# Transpose the interval and coefficients -# Note that interval [0,1) has the polynomial coefficients found in the einspline code -# The other intervals could be shifted, and they would also have the same polynomials -def transpose_interval_and_coefficients(sym_basis): +def transpose_interval_and_coefficients( + sym_basis: list[Piecewise], xs: Symbol | None = None +) -> defaultdict[Interval, tuple[int, Expr] | list]: + """Transpose the interval and coefficients. + + Parameters + ---------- + sym_basis : list of Piecewise + 3rd-order bspline basis. + (output of ``sympy.bspline_basis_set(d, knots, x)`` with ``d=3``) + + Notes + ----- + The interval [0,1) has the polynomial coefficients found in the + einspline code. The other intervals could be shifted, and they would + also have the same polynomials. + """ cond_map = defaultdict(list) - i1 = Interval(0,5, False, False) # interval for evaluation + i1 = Interval(0, 5, False, False) # Interval for evaluation for idx, s0 in enumerate(sym_basis): for expr, cond in s0.args: - if cond != True: - i2 = to_interval(cond) - if not i1.is_disjoint(i2): - cond_map[i2].append( (idx, expr) ) + if cond == True: + continue + + i2 = to_interval(cond, xs) + if not i1.is_disjoint(i2): + cond_map[i2].append((idx, expr)) return cond_map -# Create piecewise expression from the transposed intervals -# basis_map - map of interval to list of spline expressions for that interval -# c - coefficient symbol (needs to allow indexing) -# xs - symbol for the position variable ('x') -def recreate_piecewise(basis_map, c, xs): + +def recreate_piecewise(basis_map: dict, c: IndexedBase, xs: Symbol) -> Piecewise: + """Create piecewise expression from the transposed intervals. + + Parameters + ---------- + basis_map : dict + Map of interval to list of spline expressions for that interval. + c : IndexedBase + Coefficient symbol (needs to allow indexing). + xs : Symbol + Symbol for the position variable ('x'). + + See Also + -------- + transpose_interval_and_coefficients + """ + args = [] for cond, exprs in basis_map.items(): e = 0 for idx, b in exprs: e += c[idx] * b - args.append( (e, cond.as_relational(xs))) + args.append((e, cond.as_relational(xs))) args.append((0, True)) return Piecewise(*args) -# Get the values corresponding to the interval starting at 0 -# basis_map - map of interval to list of spline expressions for that interval -def get_base_interval(basis_map): +def get_base_interval( + basis_map: dict[Interval, tuple[int, Expr]] +) -> tuple[int, Expr] | None: + """Get the values corresponding to the interval starting at 0. + + Parameters + ---------- + basis_map : dict + Map of interval to list of spline expressions for that interval. + """ for cond, exprs in basis_map.items(): if cond.start == 0: return exprs return None -# Create a set of spline functions -def create_spline(nknots, xs, c, Delta): - Delta = Symbol('Delta', positive=True) - all_knots = [i*Delta for i in range(-3, nknots+3)] - - # Third-order bspline - sym_basis = bspline_basis_set(3, all_knots, xs) - cond_map = transpose_interval_and_coefficients(sym_basis) - spline = recreate_piecewise(cond_map, c, xs) +def create_spline( + nknots: int, + xs: Symbol, + c: IndexedBase, + Delta: Symbol | None = None, +) -> Piecewise: + """Create a set of spline functions.""" + if Delta is None: + Delta = Symbol('Delta', positive=True) + all_knots = [i*Delta for i in range(-3, nknots+3)] - return spline + # Third-order bspline + sym_basis = bspline_basis_set(3, all_knots, xs) + cond_map = transpose_interval_and_coefficients(sym_basis, xs) + spline = recreate_piecewise(cond_map, c, xs) + return spline diff --git a/src/spline2/tests/gen_bspline_values.py b/src/spline2/tests/gen_bspline_values.py index 3664a43478..b7be7ddda5 100644 --- a/src/spline2/tests/gen_bspline_values.py +++ b/src/spline2/tests/gen_bspline_values.py @@ -6,7 +6,14 @@ # This file can get slow when computing the 3D coefficients - run under Pypy to speed it up -from sympy import * +from sympy import ( + Symbol, + IndexedBase, + Matrix, + S, + sin, + diff +) from bspline_funcs import create_spline @@ -37,15 +44,15 @@ def gen_coeffs_1D(): subslist[c[k]] = 0 subslist[xs] = j*Delta - print 'subslist',subslist + print('subslist',subslist) e = spline.subs(subslist) - print j,i,e + print(j,i,e) mat[j,i] = e #print mat for i in range(m): - print mat.row(i) + print(mat.row(i)) tpi = 2*S.Pi delta = 1.0/nknots @@ -53,13 +60,13 @@ def gen_coeffs_1D(): for i in range(m): x = delta*(i%(nknots)) val = sin(tpi*x).evalf() - print i%nknots,x,val + print(i%nknots,x,val) rhs.append(val) b = Matrix(rhs) - print 'Function values = ',b + print('Function values = ',b) res = mat.LUsolve(b) - print 'Coefficients = ',res + print('Coefficients = ',res) # Construct and solve the matrix equation for coefficients @@ -99,7 +106,7 @@ def gen_coeffs_3D(): subslist_x[cx[k]] = 0 subslist_x[xs] = jx*Delta - #print 'subslist',subslist + #print('subslist',subslist) subslist_y = {} for k in range(nknots+3): @@ -125,11 +132,11 @@ def gen_coeffs_3D(): e = spline_x.subs(subslist_x) * spline_y.subs(subslist_y) * spline_z.subs(subslist_z) #print j,i,e mat[j,i] = e - print j,i,e + print(j,i,e) #print mat for i in range(m): - print mat.row(i) + print(mat.row(i)) tpi = 2*S.Pi delta = 1.0/nknots @@ -145,11 +152,11 @@ def gen_coeffs_3D(): rhs.append(val) b = Matrix(rhs) - print 'b = ',b + print('b = ',b) res = mat.LUsolve(b) mp = nknots + 3 subslist = dict() - #print 'coefficients =',res + #print('coefficients =',res) for ix in range(m): for iy in range(m): for iz in range(m): @@ -225,84 +232,84 @@ def evaluate_spline_3D(): e = (spline_x * spline_y * spline_z).subs(Delta, delta) - print - print '// Code from here to the end of the function is generated by gen_bspline_values.py' - print + print() + print('// Code from here to the end of the function is generated by gen_bspline_values.py') + print() pos = {xs:0, ys:0, zs:0} - print ' TinyVector pos = {%g, %g, %g};'%(pos[xs], pos[ys], pos[zs]) - print - print ' // symbolic value at pos = ',e.subs(pos) - print - print ' aligned_vector v(npad);' - print ' bs.evaluate(pos, v);' + print(' TinyVector pos = {%g, %g, %g};'%(pos[xs], pos[ys], pos[zs])) + print() + print(' // symbolic value at pos = ',e.subs(pos)) + print() + print(' aligned_vector v(npad);') + print(' bs.evaluate(pos, v);') # the 'expand' after substituting pos is necessary for the triples of coefficients (cx*cy*cz) to # be formed so the substitution of coefficients works val = e.subs(pos).expand().subs(subslist) - print ' CHECK(v[0] == Approx(%15.10g));'%(val) - print + print(' CHECK(v[0] == Approx(%15.10g));'%(val)) + print() - print ' VectorSoaContainer dv(npad);' - print ' VectorSoaContainer hess(npad); // 6 - number of unique hessian components' - print ' bs.evaluate_vgh(pos, v, dv, hess);' + print(' VectorSoaContainer dv(npad);') + print(' VectorSoaContainer hess(npad); // 6 - number of unique hessian components') + print(' bs.evaluate_vgh(pos, v, dv, hess);') ex = diff(e, xs).subs(pos).expand().subs(subslist) ey = diff(e, ys).subs(pos).expand().subs(subslist) ez = diff(e, zs).subs(pos).expand().subs(subslist) - print ' // Gradient' - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(0,ex) - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(1,ey) - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(2,ez) + print(' // Gradient') + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(0,ex)) + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(1,ey)) + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(2,ez)) - print - print ' // Hessian' - print ' for (int i = 0; i < 6; i++) {' - print ' CHECK(hess[0][i] == Approx(0.0));' - print ' }' + print() + print(' // Hessian') + print(' for (int i = 0; i < 6; i++) {') + print(' CHECK(hess[0][i] == Approx(0.0));') + print(' }') - print + print() pos1 = {xs:0.1, ys:0.2, zs:0.3} - print ' pos = {%g, %g, %g};'%(pos1[xs], pos1[ys], pos1[zs]) - print ' bs.evaluate(pos, v);' - print + print(' pos = {%g, %g, %g};'%(pos1[xs], pos1[ys], pos1[zs])) + print(' bs.evaluate(pos, v);') + print() val = e.subs(pos1).expand().subs(subslist) - print ' // Value' - print ' CHECK(v[0] == Approx(%15.10g));'%(val) - print - print ' bs.evaluate_vgh(pos, v, dv, hess);' - print ' // Value' - print ' CHECK(v[0] == Approx(%15.10g));'%(val) + print(' // Value') + print(' CHECK(v[0] == Approx(%15.10g));'%(val)) + print() + print(' bs.evaluate_vgh(pos, v, dv, hess);') + print(' // Value') + print(' CHECK(v[0] == Approx(%15.10g));'%(val)) ex = diff(e, xs).subs(pos1).expand().subs(subslist) ey = diff(e, ys).subs(pos1).expand().subs(subslist) ez = diff(e, zs).subs(pos1).expand().subs(subslist) - print ' // Gradient' - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(0,ex) - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(1,ey) - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(2,ez) + print(' // Gradient') + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(0,ex)) + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(1,ey)) + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(2,ez)) - print ' // Hessian' + print(' // Hessian') for idx,(d1,d2) in enumerate([(xs,xs), (xs,ys), (xs,zs), (ys, ys), (ys, zs), (zs, zs)]): hess = diff(diff(e,d1), d2).subs(pos1).expand().subs(subslist) - print ' CHECK(hess[0][%d] == Approx(%15.10g));'%(idx, hess) + print(' CHECK(hess[0][%d] == Approx(%15.10g));'%(idx, hess)) #print d1,d2,hess - print - print - print ' VectorSoaContainer lap(npad);' - print ' bs.evaluate_vgl(pos, v, dv, lap);' + print() + print() + print(' VectorSoaContainer lap(npad);') + print(' bs.evaluate_vgl(pos, v, dv, lap);') lap = diff(e,xs,2) + diff(e,ys,2) + diff(e,zs,2) lap_val = lap.subs(pos1).expand().subs(subslist) - print ' // Value' - print ' CHECK(v[0] == Approx(%15.10g));'%(val) - print ' // Gradient' - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(0,ex) - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(1,ey) - print ' CHECK(dv[0][%d] == Approx(%15.10g));'%(2,ez) - print ' // Laplacian' - print ' CHECK(lap[0][0] == Approx(%15.10g));'%(lap_val) + print(' // Value') + print(' CHECK(v[0] == Approx(%15.10g));'%(val)) + print(' // Gradient') + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(0,ex)) + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(1,ey)) + print(' CHECK(dv[0][%d] == Approx(%15.10g));'%(2,ez)) + print(' // Laplacian') + print(' CHECK(lap[0][0] == Approx(%15.10g));'%(lap_val)) if __name__ == '__main__': diff --git a/src/spline2/tests/gen_prefactor.py b/src/spline2/tests/gen_prefactor.py index 110c6a369f..da9867293d 100644 --- a/src/spline2/tests/gen_prefactor.py +++ b/src/spline2/tests/gen_prefactor.py @@ -4,7 +4,11 @@ # For code in test_prefactors() in test_multi_spline.cpp -from sympy import * +from sympy import ( + Symbol, + bspline_basis_set, + diff, +) from bspline_funcs import transpose_interval_and_coefficients, get_base_interval @@ -20,7 +24,7 @@ def gen_prefactor(): sym_basis = bspline_basis_set(3, all_knots, xs) #print("Number of basis functions = ",len(sym_basis)) - cond_map = transpose_interval_and_coefficients(sym_basis) + cond_map = transpose_interval_and_coefficients(sym_basis, xs) spline_exprs = get_base_interval(cond_map) spline_exprs = [(idx,s.subs(Delta, 1)) for idx,s in spline_exprs] @@ -29,23 +33,23 @@ def gen_prefactor(): # Adjust xval (between 0.0 and 1.0) and re-run the script xval = 0.1 - print ' // Code from here to the end the of function generated by gen_prefactor.py' - print + print(' // Code from here to the end the of function generated by gen_prefactor.py') + print() # For values - print ' tx = %g;'%xval - print ' bd.compute_prefactors(a, tx);' + print(' tx = %g;'%xval) + print(' bd.compute_prefactors(a, tx);') for idx,s in spline_exprs: - print ' CHECK(a[%d] == Approx(%g));'%(idx, s.subs(xs,xval)) + print(' CHECK(a[%d] == Approx(%g));'%(idx, s.subs(xs,xval))) - print + print() xval = 0.8 # For values, first and second derivatives - print ' tx = %g;'%xval - print ' bd.compute_prefactors(a, da, d2a, tx);' + print(' tx = %g;'%xval) + print(' bd.compute_prefactors(a, da, d2a, tx);') for idx,s in spline_exprs: - print ' CHECK(a[%d] == Approx(%g));'%(idx, s.subs(xs,xval)) - print ' CHECK(da[%d] == Approx(%g));'%(idx, diff(s,xs).subs(xs,xval)) - print ' CHECK(d2a[%d] == Approx(%g));'%(idx, diff(s,xs,2).subs(xs,xval)) + print(' CHECK(a[%d] == Approx(%g));'%(idx, s.subs(xs,xval))) + print(' CHECK(da[%d] == Approx(%g));'%(idx, diff(s,xs).subs(xs,xval))) + print(' CHECK(d2a[%d] == Approx(%g));'%(idx, diff(s,xs,2).subs(xs,xval))) if __name__ == '__main__': gen_prefactor() diff --git a/src/spline2/tests/gen_trace.py b/src/spline2/tests/gen_trace.py index f3aff110a6..b56abe7481 100644 --- a/src/spline2/tests/gen_trace.py +++ b/src/spline2/tests/gen_trace.py @@ -1,5 +1,11 @@ -from sympy import * +from sympy import ( + IndexedBase, + Matrix, + MatrixSymbol, + Symbol, + Trace, +) # Verify SymTrace in MultiBspline.hpp @@ -12,16 +18,16 @@ H = MatrixSymbol('H', 3, 3) h1 = Matrix(H) -print 'H = ',h1 +print('H = ',h1) # Symmetrize H h1 = h1.subs(H[1,0], H[0,1]) h1 = h1.subs(H[2,1], H[1,2]) h1 = h1.subs(H[2,0], H[0,2]) -print 'Symmetrized H = ',h1 -print +print('Symmetrized H = ',h1) +print() e = Trace(h1*Matrix(G)).doit() -print 'Trace = ',e +print('Trace = ',e) h00 = Symbol('h00') h01 = Symbol('h01') @@ -29,17 +35,17 @@ h11 = Symbol('h11') h12 = Symbol('h12') h22 = Symbol('h22') -print +print() e = e.subs(H[0,0], h00) e = e.subs(H[0,1], h01) e = e.subs(H[0,2], h02) e = e.subs(H[1,1], h11) e = e.subs(H[1,2], h12) e = e.subs(H[2,2], h22) -print 'Trace = ',e -print +print('Trace = ',e) +print() e2 = e.collect([h00,h01,h02,h12,h11,h22]) -print 'Trace =',e2 +print('Trace =',e2) g = IndexedBase('g') e2 = e2.subs(G[0,0], g[0]) @@ -48,9 +54,9 @@ e2 = e2.subs(G[1,1], g[1]) e2 = e2.subs(G[1,2]+G[2,1], g[4]) e2 = e2.subs(G[2,2], g[5]) -print -print 'Replace with symmetrized G' -print 'Trace =',e2 +print() +print('Replace with symmetrized G') +print('Trace =',e2) vH = Matrix([[1.0, 2.0, 3.0], [2.0, 4.4, 1.1], @@ -60,22 +66,22 @@ [0.9, 1.4, 2.3]]) tr = Trace(vH*vG).doit() -print 'Trace = ',tr +print('Trace = ',tr) -print -print 'Concrete values for unit test' -print '// Code from here to the end of the function generate by gen_trace.py' -print -print ' double h00 = %g;'%vH[0,0] -print ' double h01 = %g;'%vH[0,1] -print ' double h02 = %g;'%vH[0,2] -print ' double h11 = %g;'%vH[1,1] -print ' double h12 = %g;'%vH[1,2] -print ' double h22 = %g;'%vH[2,2] -print -print ' double gg[6] = {%g, %g, %g, %g, %g, %g};'%(vG[0,0], vG[0,1] + vG[1,0], vG[0,2] + vG[2,0], vG[1,1], vG[1,2] + vG[2,1], vG[2,2]) -print -print ' double tr = SymTrace(h00, h01, h02, h11, h12, h22, gg);' -print ' CHECK(tr == Approx(%g));'%tr -print +print() +print('Concrete values for unit test') +print('// Code from here to the end of the function generate by gen_trace.py') +print() +print(' double h00 = %g;'%vH[0,0]) +print(' double h01 = %g;'%vH[0,1]) +print(' double h02 = %g;'%vH[0,2]) +print(' double h11 = %g;'%vH[1,1]) +print(' double h12 = %g;'%vH[1,2]) +print(' double h22 = %g;'%vH[2,2]) +print() +print(' double gg[6] = {%g, %g, %g, %g, %g, %g};'%(vG[0,0], vG[0,1] + vG[1,0], vG[0,2] + vG[2,0], vG[1,1], vG[1,2] + vG[2,1], vG[2,2])) +print() +print(' double tr = SymTrace(h00, h01, h02, h11, h12, h22, gg);') +print(' CHECK(tr == Approx(%g));'%tr) +print() diff --git a/src/type_traits/tests/test_complex_helper.cpp b/src/type_traits/tests/test_complex_helper.cpp index b93b0717fa..e4331c9cc8 100644 --- a/src/type_traits/tests/test_complex_helper.cpp +++ b/src/type_traits/tests/test_complex_helper.cpp @@ -28,10 +28,14 @@ class TestComplexHelper Cmplx aa; CmplxRebuild bb; aa = bb; + static_cast(aa); + static_cast(bb); Real cc; RealRebuild dd(0); cc = dd; + static_cast(cc); + static_cast(dd); } }; diff --git a/src/type_traits/tests/test_template_types.cpp b/src/type_traits/tests/test_template_types.cpp index bd2e1b0201..065e5c863c 100644 --- a/src/type_traits/tests/test_template_types.cpp +++ b/src/type_traits/tests/test_template_types.cpp @@ -34,11 +34,10 @@ TEST_CASE("makeRefVector", "[type_traits]") for (int i = 0; i < 3; ++i) ddvec.push_back(DerivedDummy()); - auto bdum = makeRefVector(ddvec); auto bdum2 = makeRefVector(ddvec); CHECK(std::is_same, decltype(bdum2)>::value); - auto bdum3 = makeRefVector(ddvec); + makeRefVector(ddvec); } TEST_CASE("convertUPtrToRefvector", "[type_traits]") diff --git a/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt b/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt index dd9575a652..ef045b45b4 100644 --- a/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt +++ b/tests/molecules/FeCO6_b3lyp_gms/CMakeLists.txt @@ -77,7 +77,7 @@ if(NOT QMC_COMPLEX) list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "totenergy" "-251.29185486 0.001") # total energy list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "potential" "-385.39369691 0.002") # potential energy list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "ionion" "422.43052077 0.0001") # i-i energy - list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "localecp" "-1391.12666390 0.003") # localECP + list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "localecp" "-1391.12666390 0.004") # localECP list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "nonlocalecp" "30.58183893 0.002") # nonlocalECP list(APPEND DET_FeCO6_GMS_SHORT_BATCHED "samples" "9 0.0") # samples else() diff --git a/tests/molecules/Li2_STO_ae/UNR_timestep_comparison/E_DMC_vs_tau.py b/tests/molecules/Li2_STO_ae/UNR_timestep_comparison/E_DMC_vs_tau.py index c3e38a192e..80fed3c623 100755 --- a/tests/molecules/Li2_STO_ae/UNR_timestep_comparison/E_DMC_vs_tau.py +++ b/tests/molecules/Li2_STO_ae/UNR_timestep_comparison/E_DMC_vs_tau.py @@ -1,10 +1,10 @@ #! /usr/bin/env python3 -from matplotlib.pyplot import figure,plot,xlabel,ylabel,title,show,ylim,legend,xlim,rcParams,savefig,xticks,yticks,errorbar,tight_layout +import matplotlib.pyplot as plt params = {'legend.fontsize':14,'figure.facecolor':'white','figure.subplot.hspace':0., 'axes.labelsize':16,'xtick.labelsize':14,'ytick.labelsize':14} -rcParams.update(params) +plt.rcParams.update(params) from numpy import array from numpy import polyfit,polyval,linspace @@ -36,7 +36,7 @@ 0.010 -14.9894693877551 0.010 -14.989117346938775'''.split(),dtype=float) -d.shape = len(d)/2,2 +d = d.reshape((len(d) // 2, 2)) tau = d[::2,0] # UNR timesteps E_unr = d[::2,1] # UNR DMC energy means @@ -49,25 +49,25 @@ Efit = polyval(p_unr,tfit) # print out UNR Fig 7 means and error bars -print -print 'Extracted Emix data from UNR Fig. 7' +print() +print('Extracted Emix data from UNR Fig. 7') for i in range(len(tau)): - print '{0:6.4f} {1:12.6f} +/- {2:12.6f}'.format(tau[i],E_unr[i],Ee_unr[i]) + print('{0:6.4f} {1:12.6f} +/- {2:12.6f}'.format(tau[i],E_unr[i],Ee_unr[i])) #end for # recreate UNR Figure 7 (mixed estimator only) -figure(tight_layout=True) -plot(tfit,Efit,'k-') -errorbar(tau,E_unr,Ee_unr,fmt='bs',capsize=5,markerfacecolor='white') -xlim([0,0.25]) -xticks([0,0.05,0.1,0.15,0.2,0.25]) -ylim([-14.996,-14.988]) -yticks([-14.996,-14.994,-14.992,-14.990,-14.988]) -xlabel('Time Step $\\tau$ (Hartree$^{-1}$)') -ylabel('Energy (Hartrees)') -title('Reconstruction of UNR Figure 7',fontsize=16) -savefig('UNR_Fig7_reconstructed.pdf') +plt.figure(layout="constrained") +plt.plot(tfit,Efit,'k-') +plt.errorbar(tau,E_unr,Ee_unr,fmt='bs',capsize=5,markerfacecolor='white') +plt.xlim([0,0.25]) +plt.xticks([0,0.05,0.1,0.15,0.2,0.25]) +plt.ylim([-14.996,-14.988]) +plt.yticks([-14.996,-14.994,-14.992,-14.990,-14.988]) +plt.xlabel('Time Step $\\tau$ (Hartree$^{-1}$)') +plt.ylabel('Energy (Hartrees)') +plt.title('Reconstruction of UNR Figure 7',fontsize=16) +plt.savefig('UNR_Fig7_reconstructed.pdf') # QMCPACK data, generated on 29 Sep 2017 with version 3.2.0 @@ -105,7 +105,7 @@ 0.010 -14.989505 0.000078 0.005 -14.989772 0.000067 '''.split(),dtype=float) -qd.shape = len(qd)/3,3 +qd = qd.reshape((len(qd) // 3, 3)) # extract timestep, mean and errorbar qtau = qd[:,0] @@ -118,32 +118,32 @@ # Plot QMCPACK v3.2.0 data alongside UNR results -figure(tight_layout=True) -plot(tfit,Efit,'k-') -errorbar(tau,E_unr,Ee_unr,fmt='ks',capsize=5,markerfacecolor='white',label='UNR') -plot(tfit,Efit_v320,'g-') -errorbar(qtau,E_v320,Ee_v320,fmt='g^',capsize=5,label='QMCPACK') -xlim([0,0.27]) -xlabel('Time Step $\\tau$ (Ha$^{-1}$)') -ylabel('DMC Energy (Ha)') -legend(loc='lower left') -title('UNR vs. QMCPACK',fontsize=16) -savefig('UNR_vs_QMCPACK.pdf') +plt.figure(layout="constrained") +plt.plot(tfit,Efit,'k-') +plt.errorbar(tau,E_unr,Ee_unr,fmt='ks',capsize=5,markerfacecolor='white',label='UNR') +plt.plot(tfit,Efit_v320,'g-') +plt.errorbar(qtau,E_v320,Ee_v320,fmt='g^',capsize=5,label='QMCPACK') +plt.xlim([0,0.27]) +plt.xlabel('Time Step $\\tau$ (Ha$^{-1}$)') +plt.ylabel('DMC Energy (Ha)') +plt.legend(loc='lower left') +plt.title('UNR vs. QMCPACK',fontsize=16) +plt.savefig('UNR_vs_QMCPACK.pdf') # Make a zoomed version of the plot -figure(tight_layout=True) -plot(tfit,Efit,'k-') -errorbar(tau,E_unr,Ee_unr,fmt='ks',capsize=5,markerfacecolor='white',label='UNR') -plot(tfit,Efit_v320,'g-') -errorbar(qtau,E_v320,Ee_v320,fmt='g^',capsize=5,label='QMCPACK') -xlim([0,0.15]) -ylim([-14.996,-14.988]) -xlabel('Time Step $\\tau$ (Ha$^{-1}$)') -ylabel('DMC Energy (Ha)') -legend(loc='lower left') -title('UNR vs. QMCPACK (zoomed)',fontsize=16) -savefig('UNR_vs_QMCPACK_zoomed.pdf') - - -show() +plt.figure(layout="constrained") +plt.plot(tfit,Efit,'k-') +plt.errorbar(tau,E_unr,Ee_unr,fmt='ks',capsize=5,markerfacecolor='white',label='UNR') +plt.plot(tfit,Efit_v320,'g-') +plt.errorbar(qtau,E_v320,Ee_v320,fmt='g^',capsize=5,label='QMCPACK') +plt.xlim([0,0.15]) +plt.ylim([-14.996,-14.988]) +plt.xlabel('Time Step $\\tau$ (Ha$^{-1}$)') +plt.ylabel('DMC Energy (Ha)') +plt.legend(loc='lower left') +plt.title('UNR vs. QMCPACK (zoomed)',fontsize=16) +plt.savefig('UNR_vs_QMCPACK_zoomed.pdf') + + +plt.show() diff --git a/tests/solids/diamondC_1x1x1-Gaussian_pp/dft-inputs/diamondC_1x1x1_pp.py b/tests/solids/diamondC_1x1x1-Gaussian_pp/dft-inputs/diamondC_1x1x1_pp.py index 02df6706a0..107f9df8d0 100755 --- a/tests/solids/diamondC_1x1x1-Gaussian_pp/dft-inputs/diamondC_1x1x1_pp.py +++ b/tests/solids/diamondC_1x1x1-Gaussian_pp/dft-inputs/diamondC_1x1x1_pp.py @@ -57,7 +57,7 @@ ener = open('e_scf','w') ener.write('%s\n' % (e_scf)) -print 'e_scf',e_scf +print('e_scf', e_scf) title="C_Diamond" diff --git a/tests/solids/diamondC_2x1x1-Gaussian_pp/dft-inputs/diamondC_2x1x1_pp.py b/tests/solids/diamondC_2x1x1-Gaussian_pp/dft-inputs/diamondC_2x1x1_pp.py index c6b8121556..31850f799c 100755 --- a/tests/solids/diamondC_2x1x1-Gaussian_pp/dft-inputs/diamondC_2x1x1_pp.py +++ b/tests/solids/diamondC_2x1x1-Gaussian_pp/dft-inputs/diamondC_2x1x1_pp.py @@ -57,7 +57,7 @@ ener = open('e_scf','w') ener.write('%s\n' % (e_scf)) -print 'e_scf',e_scf +print('e_scf', e_scf) title="C_Diamond" diff --git a/tests/solids/grapheneC_1x1_pp/CMakeLists.txt b/tests/solids/grapheneC_1x1_pp/CMakeLists.txt index 61f0427780..834231580d 100644 --- a/tests/solids/grapheneC_1x1_pp/CMakeLists.txt +++ b/tests/solids/grapheneC_1x1_pp/CMakeLists.txt @@ -4,7 +4,7 @@ list(APPEND DET_GRAPHENE_Z10_SCALARS "ionion" "14.00211652 0.000002") qmc_run_and_check( - deterministic-grapheneC_1x1_pp-vmc_sdj_z10 + deterministic-grapheneC_1x1_pp-vmcbatch_sdj_z10 "${qmcpack_SOURCE_DIR}/tests/solids/grapheneC_1x1_pp" det_qmc_short_z10 det_qmc_short_z10.in.xml @@ -21,7 +21,7 @@ qmc_run_and_check( list(APPEND DET_GRAPHENE_Z30_SCALARS "ionion" "81.60576396 0.000006") qmc_run_and_check( - deterministic-grapheneC_1x1_pp-vmc_sdj_z30 + deterministic-grapheneC_1x1_pp-vmcbatch_sdj_z30 "${qmcpack_SOURCE_DIR}/tests/solids/grapheneC_1x1_pp" det_qmc_short_z30 det_qmc_short_z30.in.xml diff --git a/tests/solids/grapheneC_1x1_pp/det_qmc_short_z10.in.xml b/tests/solids/grapheneC_1x1_pp/det_qmc_short_z10.in.xml index 79a0e10cd6..c5060c05b0 100644 --- a/tests/solids/grapheneC_1x1_pp/det_qmc_short_z10.in.xml +++ b/tests/solids/grapheneC_1x1_pp/det_qmc_short_z10.in.xml @@ -4,7 +4,7 @@ Optimization of jastrows for Gr-S1 - legacy + batched @@ -76,7 +76,7 @@ - 1 + 1 3 3 2 diff --git a/tests/solids/grapheneC_1x1_pp/det_qmc_short_z30.in.xml b/tests/solids/grapheneC_1x1_pp/det_qmc_short_z30.in.xml index 3a524e8585..5b93222bc6 100644 --- a/tests/solids/grapheneC_1x1_pp/det_qmc_short_z30.in.xml +++ b/tests/solids/grapheneC_1x1_pp/det_qmc_short_z30.in.xml @@ -4,7 +4,7 @@ Optimization of jastrows for Gr-S1 - legacy + batched @@ -76,7 +76,7 @@ - 1 + 1 3 3 2 diff --git a/tests/test_automation/containers/Dockerfile_gcc_mpi_develop_complete b/tests/test_automation/containers/Dockerfile_gcc_mpi_develop_complete index 02a3941f1e..279d9e7651 100644 --- a/tests/test_automation/containers/Dockerfile_gcc_mpi_develop_complete +++ b/tests/test_automation/containers/Dockerfile_gcc_mpi_develop_complete @@ -4,7 +4,7 @@ LABEL Description="Development version of QMCPACK and Nexus configured for use w SHELL ["/bin/bash", "-c"] ENV QE_VERSION="7.5" -ENV PYSCF_VERSION=2.12.0 +ENV PYSCF_VERSION=2.13.0 #ENV QMCPACK_VERSION="4.1.0" ARG USERNAME=qmcuser @@ -29,7 +29,7 @@ RUN apt-get install -y --no-install-recommends \ ca-certificates make ninja-build git cmake wget bzip2 rsync g++ gfortran openmpi-bin libopenmpi-dev libboost-dev \ libopenblas-openmp-dev libhdf5-dev libxml2-dev libfftw3-dev \ python3-numpy python3-scipy python3-pandas python3-h5py python3-matplotlib \ - python3-pytest + python3-coverage python3-pytest python3-pytest-cov python3-pytest-order # Convenience feature to setup certificates for behind firewall builds. # * Copy any provided certificates into the container and update the SSL config @@ -66,12 +66,12 @@ RUN git clone https://github.com/sunqm/libcint.git && cd libcint && git checkout mkdir build && cd build && \ cmake -DWITH_F12=1 -DWITH_RANGE_COULOMB=1 -DWITH_COULOMB_ERF=1 -DCMAKE_INSTALL_PREFIX:PATH=/opt -DCMAKE_INSTALL_LIBDIR:PATH=lib .. && \ make -j 4 && make install && cd ../.. && rm -rf /scratch/libcint -RUN wget https://gitlab.com/libxc/libxc/-/archive/6.0.0/libxc-6.0.0.tar.gz && tar xvzf libxc-6.0.0.tar.gz && \ - cd libxc-6.0.0 && mkdir build && cd build && \ +RUN wget https://gitlab.com/libxc/libxc/-/archive/7.0.0/libxc-7.0.0.tar.gz && tar xvzf libxc-7.0.0.tar.gz && \ + cd libxc-7.0.0 && mkdir build && cd build && \ cmake -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1 \ -DENABLE_FORTRAN=0 -DDISABLE_KXC=0 -DDISABLE_LXC=1 \ -DCMAKE_INSTALL_PREFIX:PATH=/opt -DCMAKE_INSTALL_LIBDIR:PATH=lib .. && \ - make -j 4 && make install && cd ../.. && rm -rf /scratch/libxc-6.0.0 libxc-6.0.0.tar.gz + make -j 4 && make install && cd ../.. && rm -rf /scratch/libxc-7.0.0 libxc-7.0.0.tar.gz RUN wget -O xcfun.tar.gz https://github.com/fishjojo/xcfun/archive/refs/tags/cmake-3.5.tar.gz && tar xvzf xcfun.tar.gz && \ cd xcfun-cmake-3.5 && mkdir build && cd build && \ cmake -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1 -DXCFUN_MAX_ORDER=3 -DXCFUN_ENABLE_TESTS=0 \ diff --git a/tests/test_automation/github-actions/ci/run_step.sh b/tests/test_automation/github-actions/ci/run_step.sh index 374124df25..2129206be2 100755 --- a/tests/test_automation/github-actions/ci/run_step.sh +++ b/tests/test_automation/github-actions/ci/run_step.sh @@ -93,15 +93,15 @@ case "$1" in case "${GH_JOBNAME}" in *"ASan"*) echo 'Configure for address sanitizer including leak sanitizer (lsan) -DENABLE_SANITIZER=asan' - IS_SANITIZER=asan + CMAKE_OPTIONS="$CMAKE_OPTIONS -DENABLE_SANITIZER=asan" ;; *"UBSan"*) echo 'Configure for undefined behavior sanitizer -DENABLE_SANITIZER=ubsan' - IS_SANITIZER=ubsan + CMAKE_OPTIONS="$CMAKE_OPTIONS -DENABLE_SANITIZER=ubsan" ;; *"TSan"*) echo 'Configure for thread sanitizer -DENABLE_SANITIZER=tsan' - IS_SANITIZER=tsan + CMAKE_OPTIONS="$CMAKE_OPTIONS -DENABLE_SANITIZER=tsan" ;; esac @@ -113,6 +113,14 @@ case "$1" in CMAKE_OPTIONS="$CMAKE_OPTIONS -DQMC_MIXED_PRECISION=OFF" fi + # Sandbox only + if [[ "${GH_JOBNAME}" =~ (-Sandbox) ]] ; then + echo 'Configure for sandbox only build -DQMC_BUILD_SANDBOX_ONLY=ON' + CMAKE_OPTIONS="$CMAKE_OPTIONS -DQMC_BUILD_SANDBOX_ONLY=ON" + else + CMAKE_OPTIONS="$CMAKE_OPTIONS -DQMC_BUILD_SANDBOX_ONLY=OFF" + fi + if [[ "$CONTAINER_OS" =~ (centos) ]] then module avail @@ -121,14 +129,14 @@ case "$1" in fi case "${GH_JOBNAME}" in - *"macOS-GCC14"*"-Real"*) - echo 'Configure for building on macOS using gcc14' + *"macOS-GCC16"*"-Real"*) + echo 'Configure for building on macOS using gcc16' cmake -GNinja $CMAKE_OPTIONS \ - -DCMAKE_C_COMPILER=gcc-14 \ - -DCMAKE_CXX_COMPILER=g++-14 \ - -DCMAKE_EXE_LINKER_FLAGS="-Wl,-ld_classic" \ + -DCMAKE_C_COMPILER=gcc-16 \ + -DCMAKE_CXX_COMPILER=g++-16 \ -DQMC_INSTALL_NEXUS=OFF \ ${GITHUB_WORKSPACE} + # -DCMAKE_EXE_LINKER_FLAGS="-Wl,-ld_classic" used with gcc-14, macos-14 ;; *"GCC9"*"-CUDA-AFQMC"*) echo 'Configure for building with CUDA and AFQMC, need built-from-source OpenBLAS due to bug in rpm' @@ -153,14 +161,6 @@ case "$1" in -DQMC_DATA=$QMC_DATA_DIR \ ${GITHUB_WORKSPACE} ;; - *"GCC"*"-Sandbox"*) - echo 'Configure for enabling sandbox (minimal) only option with gcc' - cmake -GNinja $CMAKE_OPTIONS \ - -DCMAKE_C_COMPILER=gcc \ - -DCMAKE_CXX_COMPILER=g++ \ - -DQMC_BUILD_SANDBOX_ONLY=ON \ - ${GITHUB_WORKSPACE} - ;; *"GCC"*"-Gcov"*) echo 'Configure for code coverage with gcc and gcovr -DENABLE_GCOV=TRUE and upload reports to Codecov' @@ -186,20 +186,12 @@ case "$1" in -DCMAKE_CXX_FLAGS=-Werror \ ${GITHUB_WORKSPACE} ;; - *"GCC"*) - echo 'Configure for disabling OpenMP with QMC_OMP=0' + *"GCC"*) # Generic builds with gcc cmake -GNinja $CMAKE_OPTIONS \ -DCMAKE_C_COMPILER=gcc \ -DCMAKE_CXX_COMPILER=g++ \ ${GITHUB_WORKSPACE} ;; - *"Clang"*"San"*) # Sanitize with clang compilers - cmake -GNinja $CMAKE_OPTIONS \ - -DCMAKE_C_COMPILER=clang \ - -DCMAKE_CXX_COMPILER=clang++ \ - -DENABLE_SANITIZER=$IS_SANITIZER \ - ${GITHUB_WORKSPACE} - ;; *"Clang16"*"-Offload"*) echo 'Configure for building OpenMP offload with clang16 on x86_64 target' cmake -GNinja $CMAKE_OPTIONS \ @@ -236,12 +228,19 @@ case "$1" in -DQMC_DATA=$QMC_DATA_DIR \ ${GITHUB_WORKSPACE} ;; + *"Clang"*) # Generic builds with clang + cmake -GNinja $CMAKE_OPTIONS \ + -DCMAKE_C_COMPILER=clang \ + -DCMAKE_CXX_COMPILER=clang++ \ + ${GITHUB_WORKSPACE} + ;; *"Intel21"*"-CUDA-AFQMC"*) echo "Configure for building with CUDA and AFQMC " \ "with Intel classic compiler in OneAPI 2021 (to be deprecated in 2023), " \ "need built-from-source OpenBLAS due to bug in rpm" source /opt/intel/oneapi/setvars.sh + unset CPATH C_INCLUDE_PATH CPLUS_INCLUDE_PATH LIBRARY_PATH export OMPI_CC=/opt/intel/oneapi/compiler/2023.0.0/linux/bin/intel64/icc export OMPI_CXX=/opt/intel/oneapi/compiler/2023.0.0/linux/bin/intel64/icpc @@ -284,7 +283,7 @@ case "$1" in # Run only deterministic tests (reasonable for CI) by default case "${GH_JOBNAME}" in - *"macOS-GCC14"*"-Real"*) + *"macOS-GCC16"*"-Real"*) TEST_LABEL="-L deterministic -E deterministic-unit_test_estimators" # estimator test bus error on mac only ;; diff --git a/tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh b/tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh index 311dfc053e..5dfad14254 100755 --- a/tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh +++ b/tests/test_automation/github-actions/ci/run_step_ornl-sulfur-1.sh @@ -53,6 +53,7 @@ case "$1" in echo 'Configure for building with GCC and Intel MKL' source /opt/intel/oneapi/setvars.sh + unset CPATH C_INCLUDE_PATH CPLUS_INCLUDE_PATH LIBRARY_PATH cmake -GNinja \ -DCMAKE_C_COMPILER=/usr/lib64/openmpi/bin/mpicc \ diff --git a/utils/ncjf_gen.py b/utils/ncjf_gen.py index 4b3651ed3f..f373d3cd57 100755 --- a/utils/ncjf_gen.py +++ b/utils/ncjf_gen.py @@ -4,6 +4,7 @@ import sys import numpy as np from copy import deepcopy +from functools import reduce import xml.etree.ElementTree as et @@ -182,7 +183,7 @@ def __imul__(self, other): return self # g / c or g1 / g2 - def __div__(self,other): + def __truediv__(self,other): try: A = self.A - other.A B = self.B - other.B @@ -199,7 +200,7 @@ def __div__(self,other): return gaussian("none",A,B,C) # c / g - def __rdiv__(self,other): + def __rtruediv__(self,other): A = self.A B = self.B C = self.C - np.log(other) @@ -209,7 +210,7 @@ def __rdiv__(self,other): # g /= c or g1 /= g2 - def __idiv__(self,other): + def __itruediv__(self,other): # other is another gaussian try: self.A -= other.A @@ -274,8 +275,8 @@ def atomic_coords(ptclfile): posnode = ptclroot.find(".//particleset[@name='ion0']/attrib[@name='position']") posblock = posnode.text pts = [] - re_num = "(-?\d\.\d+e[+-]\d\d)" - re_pos = "{re_num}\s+{re_num}\s+{re_num}".format(re_num=re_num) + re_num = r"(-?\d\.\d+e[+-]\d\d)" + re_pos = r"{re_num}\s+{re_num}\s+{re_num}".format(re_num=re_num) for pos in re.finditer(re_pos, posblock): pts.append( np.array(pos.groups(), dtype=np.float64) ) return pts @@ -328,12 +329,12 @@ def write_ncjf(outpath, g_list, F, ncjf_name, gref = None): region_tag.append(gaussian_tag) # indent and write to file indent(cjf_tag) - print " writing cjf tags to file: {}".format(outpath) + print(" writing cjf tags to file: {}".format(outpath)) et.ElementTree(cjf_tag).write(outpath) if __name__ == "__main__": if len(sys.argv) < 3: - print "usage: ncjf_gen.py qmc.ptcl.xml cjf.xml" + print("usage: ncjf_gen.py qmc.ptcl.xml cjf.xml") sys.exit(0) ptclfile = sys.argv[1] cjffile = sys.argv[2]