From de0a885436b89cea975318a16c89308d13b67c40 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 26 Nov 2024 08:32:18 +0000 Subject: [PATCH] Feature: output mat of with get_S --- source/module_esolver/esolver_gets.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/source/module_esolver/esolver_gets.cpp b/source/module_esolver/esolver_gets.cpp index 059b58cd4a..5552988ace 100644 --- a/source/module_esolver/esolver_gets.cpp +++ b/source/module_esolver/esolver_gets.cpp @@ -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 { @@ -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"); }