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

Author: dyzheng

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
 {
@@ -127,6 +128,13 @@ 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");
 }