Skip to content

Feature: output mat of <phi|r|phi> with get_S #5611

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

Merged
merged 1 commit into from
Nov 27, 2024
Merged

Feature: output mat of <phi|r|phi> with get_S #5611

Changes from all commits
Commits
Show all changes
1 commit
Select commit
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
8 changes: 8 additions & 0 deletions source/module_esolver/esolver_gets.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,7 @@
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
#include "module_io/print_info.h"
#include "module_io/write_HS_R.h"
#include "module_io/cal_r_overlap_R.h"

namespace ModuleESolver
{
Expand Down Expand Up @@ -114,6 +115,13 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
std::cout << " The file is saved in " << fn << std::endl;
ModuleIO::output_SR(pv, GlobalC::GridD, this->p_hamilt, fn);

if (PARAM.inp.out_mat_r)
{
cal_r_overlap_R r_matrix;
r_matrix.init(pv, orb_);
r_matrix.out_rR(istep);
}

ModuleBase::timer::tick("ESolver_GetS", "runner");
}

Expand Down
Loading