print out the information for H(R), S(R), H(k) and S(k)

Author: mohanchen

source/module_esolver/lcao_after_scf.cpp

@@ -142,7 +142,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 					this->pv, 
 					PARAM.globalv.gamma_only_local,
 					PARAM.inp.out_app_flag,
-					istep);
+					istep,
+					GlobalV::ofs_running);
 		}
 	}
 

source/module_io/write_HS.h

@@ -24,7 +24,8 @@ namespace ModuleIO
 				const Parallel_Orbitals &pv,
 				const bool gamma_only,
 				const bool out_app_flag,
-				const int istep);	
+				const int istep,
+				std::ofstream &ofs_running);	
 
     /// @brief save a square matrix, such as H(k) and S(k)
     /// @param[in] istep : the step of the calculation

source/module_io/write_HS.hpp

@@ -20,8 +20,22 @@ void ModuleIO::write_hsk(
 	    const Parallel_Orbitals &pv,
         const bool gamma_only,
         const bool out_app_flag,
-        const int istep)	
+        const int istep,
+        std::ofstream &ofs_running)	
 {
+
+	ofs_running << "\n WRITE H(k) OR S(k) BEGINS" << std::endl;
+	ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+	ofs_running << " |                                            "
+		"                        |" << std::endl;
+	ofs_running << " | Write Hamiltonian matrix H(k) or overlap matrix S(k) in numerical  |" << std::endl; 
+	ofs_running << " | atomic orbitals at each k-point.                                   |" << std::endl; 
+	ofs_running << " |                                            "
+		"                        |" << std::endl;
+	ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+
 	for (int ik = 0; ik < nks; ++ik)
 	{
 	    p_hamilt->updateHk(ik);
@@ -40,8 +54,6 @@ void ModuleIO::write_hsk(
 				"hk","nao",ik,ik2iktot,nspin,nkstot,
 				out_label,out_app_flag,gamma_only,istep);
 
-		std::cout << "the filename is " << h_fn << std::endl;
-
 		ModuleIO::save_mat(istep,
 				h_mat.p,
 				PARAM.globalv.nlocal,
@@ -62,12 +74,11 @@ void ModuleIO::write_hsk(
 			continue;
 		}
 
-
 		std::string s_fn = ModuleIO::filename_output(global_out_dir,
 				"sk","nao",ik,ik2iktot,nspin,nkstot,
 				out_label,out_app_flag,gamma_only,istep);
 
-		std::cout << "the filename is " << s_fn << std::endl;
+		ofs_running << " The output filename is " << s_fn << std::endl;
 
 		ModuleIO::save_mat(istep,
 				s_mat.p,
@@ -99,7 +110,6 @@ void ModuleIO::save_mat(const int istep,
 {
     ModuleBase::TITLE("ModuleIO", "save_mat");
     ModuleBase::timer::tick("ModuleIO", "save_mat");
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Dimension: ", dim);
 
     // print out .dat file
 	if (bit)

source/module_io/write_HS_R.cpp

@@ -28,10 +28,24 @@ void ModuleIO::output_HSR(const UnitCell& ucell,
                           const std::string& HR_filename_up,
                           const std::string HR_filename_down,
                           const bool& binary,
-                          const double& sparse_thr) {
+                          const double& sparse_thr) 
+{
+
     ModuleBase::TITLE("ModuleIO", "output_HSR");
     ModuleBase::timer::tick("ModuleIO", "output_HSR");
 
+	GlobalV::ofs_running << "\n WRITE H(R) OR S(R) BEGINS" << std::endl;
+	GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+	GlobalV::ofs_running << " |                                            "
+		"                        |" << std::endl;
+	GlobalV::ofs_running << " | Write Hamiltonian matrix H(R) or overlap matrix S(R) in numerical  |" << std::endl; 
+	GlobalV::ofs_running << " | atomic orbitals, where R is the Bravis lattice vector.             |" << std::endl; 
+	GlobalV::ofs_running << " |                                            "
+		"                        |" << std::endl;
+	GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+
     const int nspin = PARAM.inp.nspin;
 
     if (nspin == 1 || nspin == 4) {

source/module_io/write_HS_sparse.cpp

@@ -127,6 +127,11 @@ void ModuleIO::save_HSR_sparse(const int& istep,
         ssh[1] << PARAM.globalv.global_out_dir << HR_filename_down;
         sss << PARAM.globalv.global_out_dir << SR_filename;
     }
+
+    GlobalV::ofs_running << " The output filename is " << ssh[0].str() << std::endl;
+    GlobalV::ofs_running << " The output filename is " << ssh[1].str() << std::endl;
+    GlobalV::ofs_running << " The output filename is " << sss.str() << std::endl;
+
     std::ofstream g1[2];
     std::ofstream g2;
 
@@ -806,4 +811,4 @@ template void ModuleIO::save_sparse<std::complex<double>>(
     const Parallel_Orbitals&,
     const std::string&,
     const int&,
-    const bool&);
+    const bool&);