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[Feature] TD-OFDFT#6538

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mohanchen merged 15 commits into
deepmodeling:developfrom
lyb9812:develop
Sep 30, 2025
Merged

[Feature] TD-OFDFT#6538
mohanchen merged 15 commits into
deepmodeling:developfrom
lyb9812:develop

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@lyb9812 lyb9812 commented Sep 26, 2025

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The main features of TD-OFDFT have been implemented in this PR.

TD-OFDFT code can run normally now.

But the accuracy of the result compared with PROFESS is not tested yet. Tests and documents are not added yet.

Comment thread source/source_pw/module_ofdft/evolve_phi.cpp Outdated
Comment thread source/source_pw/module_ofdft/evolve_phi.h Outdated
@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Sep 27, 2025
Comment thread source/source_pw/module_ofdft/evolve_ofdft.cpp Outdated
Comment thread source/source_esolver/esolver_of_tddft.cpp Outdated
Comment thread source/source_pw/module_ofdft/evolve_ofdft.cpp
Comment thread source/source_pw/module_ofdft/evolve_ofdft.cpp Outdated
Comment thread source/source_pw/module_ofdft/evolve_ofdft.cpp
Comment thread source/source_pw/module_ofdft/evolve_ofdft.h Outdated
Comment thread source/source_pw/module_ofdft/evolve_ofdft.cpp Outdated
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Sep 30, 2025
@mohanchen mohanchen merged commit 1c54579 into deepmodeling:develop Sep 30, 2025
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Cstandardlib pushed a commit to Cstandardlib/abacus-develop that referenced this pull request Sep 30, 2025
* add esolver_of_tddft

* esolver_of_tddft cmakelist

* move memeber function of esolver_of_tddft to module_ofdft

* fix bug (confuse evolve_psi with evolve_phi)

* change evolve_phi with evolve_ofdft; change to vector

* details

* code optimization

* add situation of reading charge file for tdofdft

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Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
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