Refactor: Remove some redundant variables and global dependence in DeePKS. #5791
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…om LCAO_Deepks; Partially change cal_gevdm() for future refactor; Remove the double pointer pdm and use tensor vector for replacement.
ErjieWu
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The Absolute Zero
mohanchen
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Jan 1, 2025
Fisherd99
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Mar 31, 2025
…ePKS. (deepmodeling#5791) * Remove cal_orbital_precalc() and corresponding temporary variables from LCAO_Deepks; Partially change cal_gevdm() for future refactor; Remove the double pointer pdm and use tensor vector for replacement. * clang-format adjustment.
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What's changed?
cal_orbital_precalc()from LCAO_Deepks to DeePKS_domain to remove the dependence of GlobalC. Removeorbital_pdm_shellvariable. Change orbital_precalc.cpp into deepks_orbpre.cpp with corresponding head file.cal_gvdm()intocal_gevdm()and remove the dependence of variable gvdm_tensor. Change some other related functions from directly callcal_gevdm()to accept input variablegevdm.pdmand rename thepdm_tensortopdm.