Refactor: Remove global dependence of descriptor, orbital_precalc, v_delta_precalc in DeePKS. #5812
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…S and separate force&stress calculations. Remove global dependence of descriptor.
mohanchen
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Jan 5, 2025
mohanchen
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Jan 10, 2025
…delta_precalc in DeePKS. (deepmodeling#5812) * Remove functions related to v_delta in LCAO_Deepks; Remove some redundent variables. * Remove some temporary variables for force/stress calculation in DeePKS and separate force&stress calculations. Remove global dependence of descriptor. * Use accessor to accelerate the manipulation of torch::Tensor variables in DeePKS. * Remove LCAO_deepks_mpi.cpp. * Update Unittest for DeePKS. * Clang-format change. * Update cal_gdmx and cal_gdmepsl. * Fix check_gvx() bug when using mpirun. * Move functions for calculating descriptor from LCAO_deepks to DeePKS_domain. * Add UT for cal_gdmepsl and modify the ref files to suit the new data structure.
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Unit Tests and/or Case Tests for my changes
cal_gdmepsl()in DeePKS.What's changed?
cal_gdmx()in DeePKS into two separate functionscal_gdmx()andcal_gdmepsl(), rearrange the calculation related to DeePKS in FORCE_STRESS.cpp to make it same as other parts for force&stress calculations.allsum_deepks()is no longer used now.