fix: get_pchg_lcao.cpp with c^* c^T - #7821
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Unit Test of "get_pchg_k" fails because I haven't modified the reference file. I think we should first discuss whether the formula is correct, then decide whether to modify the reference file. |
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Fix a bug in
get_pchg_lcao.cppSince
psiMulPsiMpiuses a plain transpose, the conjugate must be handled explicitly to form C^* C^T.Same treatment can be seen
source/elecstate/module_dm/cal_dm_psi.cpp:107-110. I think current code inget_pchg_lcao.cppis missed.