Refactor: Remove the global dependence of all remained functions in DeePKS. #5835

ErjieWu · 2025-01-08T13:49:46Z

Remove the global dependence of functions related to pdm, phialpha, gedm, gevdm in DeePKS.
Move some precalc variables for DeePKS output from FORCE_STRESS to LCAO_deepks_interface.
Simplify some functions for saving data into .npy file in DeePKS.

… for simplifying.

…eePKS." This reverts commit 7a97a95.

ErjieWu and others added 17 commits January 7, 2025 17:08

Remove global dependence of cal_gevdm and rearrange the calling order…

a0d1094

… for simplifying.

Move some checks from FORCE_STRESS to LCAO_Deepks_interface.

224e76b

Remove the global dependence of cal_e_delta_band.

4a5a921

Move cal_gedm to deepks_basic.cpp

4528117

Remove the global dependence of functions related to pdm in DeePKS.

7a97a95

Revert "Remove the global dependence of functions related to pdm in D…

d6ddec8

…eePKS." This reverts commit 7a97a95.

Remove global dependence of pdm related functions in DeePKS.

a5e3109

Fix the compile bug of DeePKS UT test.

2576f32

Remove the global dependence of functions related to phialpha in DeePKS.

56194a9

Merge branch 'deepmodeling:develop' into refactor

a542095

Simplify some function for LCAO_deepks_io.

23f6e19

Update FORCE_STRESS.cpp

757875a

[pre-commit.ci lite] apply automatic fixes

fa188c9

Merge branch 'develop' into refactor

bbe4023

Update esolver_ks_lcao.cpp

fbc288d

Update LCAO_deepks_interface.cpp

123eb51

Merge branch 'develop' into refactor

7f564cc

mohanchen approved these changes Jan 9, 2025

View reviewed changes

mohanchen added The Absolute Zero Reduce the "entropy" of the code to 0 DeePKS Issues related to the DeePKS labels Jan 9, 2025

Merge branch 'develop' into refactor

95ea2f5

ErjieWu merged commit 24abddd into deepmodeling:develop Jan 9, 2025
14 checks passed

ErjieWu deleted the refactor branch January 9, 2025 14:53

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