Refactor: Remove the global dependence of all remained functions in DeePKS. #5835
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… for simplifying.
…eePKS." This reverts commit 7a97a95.
mohanchen
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Jan 9, 2025
mohanchen
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Fisherd99
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Mar 31, 2025
…eePKS. (deepmodeling#5835) * Remove global dependence of cal_gevdm and rearrange the calling order for simplifying. * Move some checks from FORCE_STRESS to LCAO_Deepks_interface. * Remove the global dependence of cal_e_delta_band. * Move cal_gedm to deepks_basic.cpp * Remove the global dependence of functions related to pdm in DeePKS. * Revert "Remove the global dependence of functions related to pdm in DeePKS." This reverts commit 7a97a95. * Remove global dependence of pdm related functions in DeePKS. * Fix the compile bug of DeePKS UT test. * Remove the global dependence of functions related to phialpha in DeePKS. * Simplify some function for LCAO_deepks_io. * Update FORCE_STRESS.cpp * [pre-commit.ci lite] apply automatic fixes * Update esolver_ks_lcao.cpp * Update LCAO_deepks_interface.cpp --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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What's changed?
pdm,phialpha,gedm,gevdmin DeePKS.