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fix: get_pchg_lcao.cpp with c^* c^T #7821

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fix: get_pchg_lcao.cpp with c^* c^T #7821

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4 changes: 2 additions & 2 deletions source/source_estate/module_dm/cal_dm_psi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -192,7 +192,7 @@ void psiMulPsiMpi(const psi::Psi<std::complex<double>>& psi1,
const int* desc_psi,
const int* desc_dm)
{
ModuleBase::timer::start("psiMulPsiMpi", "pdgemm");
ModuleBase::timer::start("psiMulPsiMpi", "pzgemm");
const std::complex<double> one_complex = {1.0, 0.0}, zero_complex = {0.0, 0.0};
const int one_int = 1;
const char N_char = 'N', T_char = 'T';
Expand All @@ -217,7 +217,7 @@ void psiMulPsiMpi(const psi::Psi<std::complex<double>>& psi1,
one_int,
one_int,
desc_dm);
ModuleBase::timer::end("psiMulPsiMpi", "pdgemm");
ModuleBase::timer::end("psiMulPsiMpi", "pzgemm");
}

#endif
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5 changes: 5 additions & 0 deletions source/source_io/module_chgpot/get_pchg_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -436,6 +436,11 @@ void Get_pchg_lcao::idmatrix(const int& ib,
this->psi_k->get_nbasis(),
true);
wg_wfc.set_all_psi(this->psi_k->get_pointer(), wg_wfc.size());
std::complex<double>* wg_wfc_ptr = wg_wfc.get_pointer();
for (int i = 0; i < wg_wfc.size(); ++i)
{
wg_wfc_ptr[i] = std::conj(wg_wfc_ptr[i]);
}

for (int ir = 0; ir < wg_wfc.get_nbands(); ++ir)
{
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