diff --git a/source/source_estate/module_dm/cal_dm_psi.cpp b/source/source_estate/module_dm/cal_dm_psi.cpp index 5ad2144c5b..f1ba515fbc 100644 --- a/source/source_estate/module_dm/cal_dm_psi.cpp +++ b/source/source_estate/module_dm/cal_dm_psi.cpp @@ -192,7 +192,7 @@ void psiMulPsiMpi(const psi::Psi>& psi1, const int* desc_psi, const int* desc_dm) { - ModuleBase::timer::start("psiMulPsiMpi", "pdgemm"); + ModuleBase::timer::start("psiMulPsiMpi", "pzgemm"); const std::complex 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'; @@ -217,7 +217,7 @@ void psiMulPsiMpi(const psi::Psi>& psi1, one_int, one_int, desc_dm); - ModuleBase::timer::end("psiMulPsiMpi", "pdgemm"); + ModuleBase::timer::end("psiMulPsiMpi", "pzgemm"); } #endif diff --git a/source/source_io/module_chgpot/get_pchg_lcao.cpp b/source/source_io/module_chgpot/get_pchg_lcao.cpp index a8a1c42613..9f95c3ddf5 100644 --- a/source/source_io/module_chgpot/get_pchg_lcao.cpp +++ b/source/source_io/module_chgpot/get_pchg_lcao.cpp @@ -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* 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) {