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

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Merged
merged 14 commits into from
Nov 7, 2024
Merged

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

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f7dbc92
Refactor&Fix: soc force&stress for LCAO
Aug 14, 2024
d30a434
Fix: nspin2 error
Aug 15, 2024
c9e4514
Fix: lack of switch_dmr
Oct 31, 2024
87d41c6
Test: add coverage of force/stress for SOC, and delete useless code
dyzheng Oct 31, 2024
095f6ce
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Oct 31, 2024
8f35d4e
Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…
Nov 5, 2024
f871991
Fix&Refactor: error of NSPIN=2 and refactor DensityMatrix class
Nov 5, 2024
b93a415
Merge branch 'lcao_fs_soc' of github.com:dyzheng/abacus-develop into …
Nov 5, 2024
f6536e3
Fix: reference of forces in Gamma_only cases
Nov 5, 2024
51a2463
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Nov 5, 2024
d02d5e4
Fix: change reference of Gamma-only case and SOC case
dyzheng Nov 5, 2024
90f673a
Fix: nb2d default error with NSPIN=4
dyzheng Nov 6, 2024
f7247ea
Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-devel…
dyzheng Nov 6, 2024
32517ad
Fix: delete useless code
dyzheng Nov 6, 2024
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3 changes: 1 addition & 2 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -230,6 +230,7 @@ OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
elecstate_lcao_tddft.o\
elecstate_lcao_cal_tau.o\
density_matrix.o\
density_matrix_io.o\
cal_dm_psi.o\

OBJS_ESOLVER=esolver.o\
Expand Down Expand Up @@ -571,8 +572,6 @@ OBJS_LCAO=evolve_elec.o\
stress_tools.o\
edm.o\
pulay_force_stress_center2.o\
fvnl_dbeta_gamma.o\
fvnl_dbeta_k.o\
grid_init.o\
spar_dh.o\
spar_exx.o\
Expand Down
1 change: 1 addition & 0 deletions source/module_elecstate/CMakeLists.txt
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Expand Up @@ -35,6 +35,7 @@ if(ENABLE_LCAO)
elecstate_lcao_cal_tau.cpp
potentials/H_TDDFT_pw.cpp
module_dm/density_matrix.cpp
module_dm/density_matrix_io.cpp
module_dm/cal_dm_psi.cpp
)
endif()
Expand Down
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