Skip to content

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

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
Fisherd99 wants to merge 2 commits into
base: develop
Choose a base branch
from
Open

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

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
45e5165
fix pchg with c^* c^T
Fisherd99 Aug 14, 2026
67cf4c5
fix: upadate pchg ref
Fisherd99 Aug 16, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions source/source_estate/module_dm/cal_dm_psi.cpp
View file
Open in desktop
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
Expand Down
5 changes: 5 additions & 0 deletions source/source_io/module_chgpot/get_pchg_lcao.cpp
View file
Open in desktop
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)
{
Expand Down
4 changes: 2 additions & 2 deletions tests/03_NAO_multik/get_pchg/result.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
pchgi1s1.cube 0.9999969968
pchgi1s2.cube 0.9999969968
pchgi1s1.cube 0.999999265
pchgi1s2.cube 0.999999265
totaltimeref 0.13
12 changes: 6 additions & 6 deletions tests/03_NAO_multik/get_pchg_k/result.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
pchgi1s1k1.cube 0.9999996697
pchgi1s1k2.cube 0.9999956604
pchgi1s1k3.cube 0.9999956604
pchgi1s2k1.cube 0.9999996697
pchgi1s2k2.cube 0.9999956604
pchgi1s2k3.cube 0.9999956604
pchgi1s1k1.cube 0.9999996473
pchgi1s1k2.cube 0.9999991015
pchgi1s1k3.cube 0.9999991015
pchgi1s2k1.cube 0.9999996473
pchgi1s2k2.cube 0.9999991015
pchgi1s2k3.cube 0.9999991015
totaltimeref 0.25
Loading