Refactor: Remove global dependence of some functions in DeePKS. #5778
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…ted variables in DeePKS.
mohanchen
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Dec 28, 2024
mohanchen
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Fisherd99
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Mar 31, 2025
…modeling#5778) * Move cal_o_delta from GlobalC::ld to DeePKS_domain and remove variable o_delta in ld. * Remove F_delta in ld and lessen the tedious dimension in orbital related variables in DeePKS.
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What's changed?
cal_o_delta()from GlobalC::LCAO_Deepks to DeePKS_domain to cancel the global dependence. Change the file LCAO_deepks_odelta.cpp into deepks_orbital.cpp and add the correspond head file.o_deltaandF_deltain LCAO_Deepks.