Fix the incorrect calculation of partial charge for multi-k-points under both PW and LCAO when symmetry is turned on#4803
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mohanchen merged 16 commits intodeepmodeling:developfrom Jul 28, 2024
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Linked Issue
Fix #4740
What's changed?
beginfunction insymmetry_rho.cppthat can be initialized without using theChargeclass. The originalbeginfunction will be removed to eliminate the dependency ofSymmetry_rhoonCharge, but this change will be addressed in a separate PR (not this one).istate_charge.cpp, ensuring that the band-decomposed charge density calculation remains correct under multi-k-points in the LCAO basis when symmetry is enabled.esolver_ks_pw.cpp, ensuring that the band-decomposed charge density calculation remains correct under multi-k-points in the PW basis when symmetry is enabled.Benchmark
All the results below were obtained with
symmetry = 1. The benchmark system used is a monolayer of graphene. Testing withnspin = 2was also conducted, and it worked correctly.BAND1 (VASP)
BAND1 (ABACUS, LCAO)
BAND1 (ABACUS, PW)