Add missing batched deterministic integration tests

nexus/nexus/tests/test_qmcpack_input.py

@@ -515,6 +515,7 @@ def test_qixml_class_init():
         elements       = tuple,
         text           = str,
         parameters     = tuple,
+        parents        = tuple,
         attribs        = tuple,
         costs          = tuple,
         h5tags         = tuple,
@@ -525,14 +526,17 @@ def test_qixml_class_init():
         defaults       = obj,
         collection_id  = str,
         exp_names      = obj,
+        attribute_aliases = obj,
+        element_aliases = obj,
+        unsupported    = tuple,
         params         = tuple,
         plurals_inv    = obj,
         plurals        = obj,
         expanded_names = obj,
         afqmc_order    = tuple,
         )
     optional = set(['expanded_names','afqmc_order'])
-    assert(len(attr_types)==21)
+    assert(len(attr_types)==25)
 
     def valid_name(s):
         v = True
@@ -568,11 +572,257 @@ def valid_name(s):
                 #end if
             #end if
         #end for
+        declared_inputs = set(cls.attributes+cls.parameters+cls.elements)
+        assert(set(cls.unsupported)<=declared_inputs)
     #end for
 
 #end def test_qixml_class_init
 
 
+def test_qixml_live_and_unsupported_parameters(tmp_path):
+    from ..qmcpack_input import QIxml
+    from ..qmcpack_input import QmcpackInput
+    from ..qmcpack_input import atomicbasisset,bspline_builder,checkpoint_element,coefs_mem,determinant,detlist
+    from ..qmcpack_input import dmc,dmc_batch,group,init
+    from ..qmcpack_input import force,hamiltonian,harmonic_extpot,hybrid_optimizer
+    from ..qmcpack_input import linear,linear_batch,mpc,multideterminant,onebodydensitymatrices,optimize
+    from ..qmcpack_input import mcwalkerset,paircorrelation,particleset,pseudo,pseudopotential
+    from ..qmcpack_input import qmc_system_selector,qmcsystem,rpa_jastrow,simulation,simulationcell
+    from ..qmcpack_input import sposet,sposet_builder,sposet_collection,structurefactor,vmc,vmc_batch,walkerlogs
+
+    assert(QIxml.unsupported==())
+    assert(multideterminant.unsupported==('spo_down','fast'))
+    assert(detlist.unsupported==())
+    assert('basisset' not in determinant.unsupported)
+    assert('size' not in determinant.unsupported)
+    assert('cuspinfo' not in determinant.unsupported)
+    assert(pseudo.unsupported==('cutoff',))
+    assert(mpc.unsupported==('ecut','source','target'))
+    assert(force.unsupported==('addionion','weightexp','lrmethod'))
+    assert(structurefactor.unsupported==('report','hdf5','writerho','writeionion'))
+    assert(paircorrelation.unsupported==('debug','sources'))
+    assert('max_relative_change' in linear.unsupported)
+    assert('gpu' not in linear.unsupported)
+    assert('gpu' in vmc.unsupported)
+    assert('target' not in vmc.unsupported)
+    assert('trace' not in vmc.unsupported)
+    assert('trace' in vmc_batch.unsupported)
+    assert('walkers' not in vmc.unsupported)
+    assert('walkers' in vmc_batch.unsupported)
+    assert('walkers' in dmc_batch.unsupported)
+    assert('l2_diffusion' not in dmc.unsupported)
+    assert('reconfiguration' not in dmc.unsupported)
+    assert('reconfiguration' in dmc_batch.unsupported)
+    assert('l2_diffusion' in dmc_batch.unsupported)
+    assert(onebodydensitymatrices.unsupported==('reuse','basis_size','warmup'))
+    assert(mcwalkerset.unsupported==('target','walkers'))
+    assert(qmcsystem.unsupported==('dim',))
+    assert(simulationcell.unsupported==('name','tilematrix','reciprocal','uc_grid'))
+    assert(particleset.unsupported==('charge','source','role','simulationcell'))
+    assert(group.unsupported==('id','mass'))
+    assert(simulation.parents==())
+    assert(group.parents==('particleset',))
+    assert(force.parents==('hamiltonian',))
+
+    obdm = onebodydensitymatrices(
+        type = 'OneBodyDensityMatrices',
+        name = 'OneBodyDensityMatrices',
+        basis = 'spo_ud',
+        volume_normed = False,
+        warmup_samples = 17,
+        )
+    obdm_xml = obdm.write()
+    assert('<parameter name="volume_normed"' in obdm_xml)
+    assert('<parameter name="warmup_samples"' in obdm_xml)
+    assert('>    no' in obdm_xml)
+
+    det_xml = determinant(
+        id = 'updet',
+        size = 2,
+        basisset = 'LCAOBSet',
+        cuspinfo = 'updet.cuspInfo.xml',
+        ).write()
+    assert('size="2"' in det_xml)
+    assert('basisset="LCAOBSet"' in det_xml)
+    assert('cuspInfo="updet.cuspInfo.xml"' in det_xml)
+
+    detlist_xml = detlist(
+        type = 'CSF',
+        size = 2,
+        sortby = 'qchem_coeff',
+        zero_cutoff = 1e-8,
+        ).write()
+    assert('sortby="qchem_coeff"' in detlist_xml)
+    assert('zero_cutoff="1e-08"' in detlist_xml)
+
+    cell = simulationcell(
+        vacuum = 1.5,
+        ewald_grid = 1001,
+        )
+    cell_xml = cell.write()
+    assert('<parameter name="vacuum"' in cell_xml)
+    assert('<parameter name="ewald_grid"' in cell_xml)
+
+    pset = particleset(
+        id = 'e',
+        gpu = 'omptarget',
+        spinor = True,
+        groups = [group(name='u',size=1,charge=-1)],
+        )
+    pset_xml = pset.write()
+    assert('<particleset id="e"' in pset_xml)
+    assert('gpu="omptarget"' in pset_xml)
+    assert('spinor="yes"' in pset_xml)
+
+    init_xml = init(source='ion0',target='e',use_volume=True).write()
+    assert('<init source="ion0" target="e" use_volume="yes"/>' in init_xml)
+
+    basis = atomicbasisset(elementtype='C',expm='yes')
+    assert('elementType="C"' in basis.write())
+    assert('expM="yes"' in basis.write())
+
+    builder = bspline_builder(
+        type = 'bspline',
+        skip_checks = True,
+        check_orb_norm = False,
+        save_coefs = True,
+        sposet = sposet(
+            name = 'spo-u',
+            size = 4,
+            coefs_mem = coefs_mem(distributed_ranks=2,shared_ranks=4),
+            ),
+        )
+    builder_xml = builder.write()
+    assert('skip_checks="yes"' in builder_xml)
+    assert('check_orb_norm="no"' in builder_xml)
+    assert('save_coefs="yes"' in builder_xml)
+    assert('<coefs_mem distributed_ranks="2" shared_ranks="4"/>' in builder_xml)
+
+    pw_xml = sposet_builder(
+        type = 'pw',
+        twistindex = 2,
+        bufferlayer = 1,
+        expand = 3,
+        ).write()
+    assert('<sposet_builder type="pw">' in pw_xml)
+    assert('<parameter name="twistIndex"' in pw_xml)
+    assert('<parameter name="bufferLayer"' in pw_xml)
+
+    collection_xml = sposet_collection(type='heg',source='ion0').write()
+    assert(collection_xml.startswith('<sposet_collection type="heg"'))
+
+    checkpoint_xml = vmc(
+        method = 'vmc',
+        checkpoint = -1,
+        checkpoint_element = checkpoint_element(stride=20),
+        ).write()
+    assert('<qmc method="vmc" checkpoint="-1">' in checkpoint_xml)
+    assert('<checkpoint stride="20"/>' in checkpoint_xml)
+
+    rpa = rpa_jastrow(
+        type = 'rpa',
+        longrange = True,
+        shortrange = False,
+        rs = 2.0,
+        kc = 1.0,
+        )
+    rpa_xml = rpa.write()
+    assert('longrange="yes"' in rpa_xml)
+    assert('shortrange="no"' in rpa_xml)
+    assert('<parameter name="rs"' in rpa_xml)
+    assert('<parameter name="kc"' in rpa_xml)
+
+    pp = pseudopotential(
+        type = 'pseudo',
+        pbc = False,
+        physicalso = True,
+        spin_integrator = 'exact',
+        )
+    pp_xml = pp.write()
+    assert('pbc="no"' in pp_xml)
+    assert('physicalSO="yes"' in pp_xml)
+    assert('spin_integrator="exact"' in pp_xml)
+
+    ham = hamiltonian(
+        name = 'h0',
+        wavefunction = 'psi0',
+        extpot = harmonic_extpot(type='harmonic_ext',mass=1.0,frequency=2.0),
+        estimator = paircorrelation(type='paircorrelation',dr=0.1),
+        )
+    ham_xml = ham.write()
+    assert('wavefunction="psi0"' in ham_xml)
+    assert('<extpot type="harmonic_ext"' in ham_xml)
+    assert('<estimator type="PairCorrelation"' in ham_xml)
+
+    calc = dmc(
+        method = 'dmc',
+        append = 'yes',
+        drift_unr_a = 1.0,
+        maxdisplsq = 4.0,
+        energyupdateinterval = 10,
+        refenergy = -1.0,
+        maxcopy = 2,
+        qmc_system_selector = qmc_system_selector(
+            wavefunction = 'psi1',
+            hamiltonian = 'h1',
+            ),
+        )
+    calc_xml = calc.write()
+    assert('append="yes"' in calc_xml)
+    assert('<parameter name="drift_UNR_a"' in calc_xml)
+    assert('<parameter name="maxDisplSq"' in calc_xml)
+    assert('<parameter name="energyUpdateInterval"' in calc_xml)
+    assert('<parameter name="refEnergy"' in calc_xml)
+    assert('<parameter name="maxCopy"' in calc_xml)
+    assert('<qmcsystem wavefunction="psi1" hamiltonian="h1"/>' in calc_xml)
+
+    selector_file = tmp_path/'qmc_system_selector.xml'
+    selector_file.write_text('''<simulation>
+  <project id="qmc" series="0"/>
+  <qmc method="dmc">
+    <qmcsystem wavefunction="psi1" hamiltonian="h1"/>
+  </qmc>
+</simulation>
+''')
+    selector_input = QmcpackInput(selector_file)
+    selector = selector_input.simulation.qmc.qmc_system_selector
+    assert(selector.wavefunction=='psi1')
+    assert(selector.hamiltonian=='h1')
+
+    opt = linear(
+        method = 'linear',
+        max_relative_cost_change = 5.0,
+        optimize = optimize(
+            method = 'gradient_test',
+            output_param_file = True,
+            finite_diff_delta = 1e-5,
+            ),
+        optimizers = [
+            hybrid_optimizer(num_updates=3,minmethod='adaptive'),
+            hybrid_optimizer(num_updates=2,minmethod='descent'),
+            ],
+        )
+    opt_xml = opt.write()
+    assert('<parameter name="max_relative_cost_change"' in opt_xml)
+    assert('<optimize method="gradient_test">' in opt_xml)
+    assert(opt_xml.count('<optimizer num_updates=')==2)
+    assert('<parameter name="MinMethod"' in opt_xml)
+
+    batched = linear_batch(
+        method = 'linear_batch',
+        **{'options_LMY_.targetExcited':'yes'},
+        )
+    assert('<parameter name="options_LMY_.targetExcited"' in batched.write())
+
+    sim = simulation(
+        walkerlogs = walkerlogs(step_period=4,particle=True,quantiles=False),
+        )
+    sim_xml = sim.write()
+    assert('<walkerlogs step_period="4" particle="yes" quantiles="no"/>' in sim_xml)
+
+#end def test_qixml_live_and_unsupported_parameters
+
+
 
 def test_compose():
     import numpy as np

src/Estimators/OneBodyDensityMatricesInput.cpp

@@ -31,7 +31,7 @@ OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(xmlNodePtr cur)
   setIfInInput(energy_matrix_, "energy_matrix");
   setIfInInput(use_drift_, "use_drift");
   setIfInInput(normalized_, "normalized");
-  setIfInInput(volume_normalized_, "volume_normalized");
+  setIfInInput(volume_normalized_, "volume_normed");
   setIfInInput(check_overlap_, "check_overlap");
   setIfInInput(check_derivatives_, "check_derivatives");
   setIfInInput(rstats_, "rstats");

src/Estimators/OneBodyDensityMatricesInput.h

@@ -76,7 +76,7 @@ class OneBodyDensityMatricesInput
       parameters    = {"basis", "energy_matrix", "integrator", "evaluator", "scale",
                        "corner", "center", "points", "samples", "warmup", "timestep",
                        "use_drift", "check_overlap", "check_derivatives", "acceptance_ratio", "rstats",
-                       "normalized", "volumed_normed"};
+                       "normalized", "volume_normed"};
       bools         = {"energy_matrix", "use_drift", "normalized", "volume_normed",
                        "check_overlap", "check_derivatives", "rstats", "acceptance_ratio"};
       enums         = {"integrator", "evaluator"};

src/Estimators/tests/test_OneBodyDensityMatricesInput.cpp

@@ -20,6 +20,7 @@
 #include "Message/UniformCommunicateError.h"
 
 #include <iostream>
+#include <string_view>
 
 namespace qmcplusplus
 {
@@ -56,4 +57,20 @@ TEST_CASE("OneBodyDensityMatricesInput::copy_construction", "[estimators]")
   static_assert(std::is_copy_constructible_v<OneBodyDensityMatricesInput>);
 }
 
+TEST_CASE("OneBodyDensityMatricesInput::volume_normed", "[estimators]")
+{
+  constexpr std::string_view input_xml = R"XML(
+<estimator type="OneBodyDensityMatrices" name="OneBodyDensityMatrices">
+  <parameter name="basis">spo_ud</parameter>
+  <parameter name="integrator">uniform</parameter>
+  <parameter name="volume_normed">no</parameter>
+</estimator>
+)XML";
+
+  Libxml2Document doc;
+  REQUIRE(doc.parseFromString(input_xml));
+  OneBodyDensityMatricesInput obdmi(doc.getRoot());
+  CHECK_FALSE(obdmi.get_volume_normalized());
+}
+
 } // namespace qmcplusplus

tests/heg/heg_14_gamma/CMakeLists.txt

@@ -454,6 +454,15 @@ qmc_run_and_check(
   DET_HEG14GSSJB_SCALARS # VMC
 )
 
+qmc_run_and_check(
+  deterministic-heg_14_gamma-sjb-batched
+  "${qmcpack_SOURCE_DIR}/tests/heg/heg_14_gamma"
+  det_heg_short_SJB_batched
+  det_heg-short-SJB_batched.xml
+  1
+  1
+  TRUE)
+
 if(NOT QMC_MIXED_PRECISION)
   simple_run_and_check(
     deterministic-heg_14_gamma-sjb-opt
@@ -483,4 +492,13 @@ if(NOT QMC_MIXED_PRECISION)
     DET_HEG14GSSJB_OPT_SCALARS # VMC
   )
 
+  qmc_run_and_check(
+    deterministic-heg_14_gamma-sjb-opt-batched
+    "${qmcpack_SOURCE_DIR}/tests/heg/heg_14_gamma"
+    det_heg_short_SJB_opt_batched
+    det_heg-short-SJB_opt_batched.xml
+    1
+    1
+    TRUE)
+
 endif()

tests/heg/heg_14_gamma/det_heg-short-SJB_batched.xml

@@ -0,0 +1,23 @@
+<?xml version="1.0"?>
+<simulation>
+<project id="det_heg_short_SJB_batched" series="0">
+<application name="qmcapp" class="serial">
+Sample qmc run for Slater-Jastrow-Backflow HEG.
+</application>
+    <parameter name="driver_version">batched</parameter>
+</project>
+<random seed="93"/>
+<include href="heg.ptcl.xml"/>
+<include href="heg.sjb.wfs.xml"/>
+<include href="heg.H.xml"/>
+
+   <qmc method="vmc" move="pbyp">
+      <estimator name="LocalEnergy" hdf5="no"/>
+      <parameter name="total_walkers"             >    1               </parameter>
+      <parameter name="blocks"              >    3               </parameter>
+      <parameter name="steps"               >    3               </parameter>
+      <parameter name="subSteps"            >    2               </parameter>
+      <parameter name="timestep"            >    0.3             </parameter>
+      <parameter name="warmupSteps"         >    3               </parameter>
+   </qmc>
+</simulation>