Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator #5381

dyzheng · 2024-10-31T13:29:37Z

Linked Issue

Fix #4884 and #5328 and #5411

Unit Tests and/or Case Tests for my changes

A unit test is added for each new feature or bug fix.

What's changed?

Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

Example: I have added a new virtual function in the esolver base class in order to ...

source/module_elecstate/module_dm/density_matrix.cpp

source/module_elecstate/module_dm/density_matrix.h

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp

… lcao_fs_soc

…lcao_fs_soc

source/module_elecstate/module_dm/density_matrix_io.cpp

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp

source/module_elecstate/module_dm/density_matrix_io.cpp

… into lcao_fs_soc

dyzheng and others added 5 commits October 31, 2024 15:53

Refactor&Fix: soc force&stress for LCAO

f7dbc92

Fix: nspin2 error

d30a434

Fix: lack of switch_dmr

c9e4514

Test: add coverage of force/stress for SOC, and delete useless code

87d41c6

[pre-commit.ci lite] apply automatic fixes

095f6ce

mohanchen reviewed Nov 2, 2024

View reviewed changes

mohanchen added the Refactor Refactor ABACUS codes label Nov 2, 2024

dyzheng added 4 commits November 5, 2024 13:03

Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…

8f35d4e

… lcao_fs_soc

Fix&Refactor: error of NSPIN=2 and refactor DensityMatrix class

f871991

Merge branch 'lcao_fs_soc' of github.com:dyzheng/abacus-develop into …

b93a415

…lcao_fs_soc

Fix: reference of forces in Gamma_only cases

f6536e3

dyzheng mentioned this pull request Nov 5, 2024

Force error in Gamma_only with LCAO base #5411

Closed

16 tasks

pre-commit-ci-lite bot and others added 3 commits November 5, 2024 10:39

[pre-commit.ci lite] apply automatic fixes

51a2463

Fix: change reference of Gamma-only case and SOC case

d02d5e4

Fix: nb2d default error with NSPIN=4

90f673a

mohanchen reviewed Nov 6, 2024

View reviewed changes

mohanchen requested a review from WHUweiqingzhou November 6, 2024 14:22

mohanchen reviewed Nov 6, 2024

View reviewed changes

source/module_elecstate/module_dm/density_matrix_io.cpp Outdated Show resolved Hide resolved

source/module_elecstate/module_dm/density_matrix_io.cpp Show resolved Hide resolved

dyzheng added 2 commits November 6, 2024 14:38

Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop…

f7247ea

… into lcao_fs_soc

Fix: delete useless code

32517ad

mohanchen approved these changes Nov 7, 2024

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mohanchen merged commit 502fdec into deepmodeling:develop Nov 7, 2024
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mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Nov 7, 2024

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Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator #5381

Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator #5381

dyzheng commented Oct 31, 2024 •

edited

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Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator #5381

Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator #5381

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dyzheng commented Oct 31, 2024 • edited Loading

Linked Issue

Unit Tests and/or Case Tests for my changes

What's changed?

Any changes of core modules? (ignore if not applicable)

dyzheng commented Oct 31, 2024 •

edited

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