change ctrl_output_lcao to ctrl_scf_lcao

Author: mohanchen

source/Makefile.Objects

@@ -581,7 +581,7 @@ OBJS_IO=input_conv.o\
     write_libxc_r.o\
     output_log.o\
     output_mat_sparse.o\
-    ctrl_output_lcao.o\
+    ctrl_scf_lcao.o\
     ctrl_output_fp.o\
     ctrl_output_pw.o\
     para_json.o\

source/source_esolver/lcao_after_scf.cpp

@@ -1,5 +1,5 @@
 #include "esolver_ks_lcao.h"
-#include "source_io/ctrl_output_lcao.h"
+#include "source_io/ctrl_scf_lcao.h"
 
 namespace ModuleESolver
 {
@@ -23,7 +23,12 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 
 	if(!estate)
 	{
-		ModuleBase::WARNING_QUIT("ModuleIO::ctrl_output_lcao","pelec does not exist");
+		ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_scf","pelec does not exist");
+	}
+
+	if(!hamilt_lcao)
+	{
+		ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_scf","p_hamilt does not exist");
 	}
 
 
@@ -49,7 +54,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 
 	if (out_flag)
 	{
-		ModuleIO::ctrl_output_lcao<TK, TR>(ucell,
+		ModuleIO::ctrl_scf_lcao<TK, TR>(ucell,
 				PARAM.inp, 
 				this->kv,
 				estate, 

source/source_io/CMakeLists.txt

@@ -83,7 +83,7 @@ if(ENABLE_LCAO)
       single_R_io.cpp
       cal_r_overlap_R.cpp
       output_mat_sparse.cpp
-      ctrl_output_lcao.cpp
+      ctrl_scf_lcao.cpp
   )
 endif()
 

source/source_io/ctrl_output_lcao.cpp renamed to source/source_io/ctrl_scf_lcao.cpp

@@ -1,7 +1,7 @@
 #include <complex>
 
 #include "source_estate/elecstate_lcao.h" // use elecstate::ElecState
-#include "source_io/ctrl_output_lcao.h" // use ctrl_output_lcao() 
+#include "source_io/ctrl_scf_lcao.h" // use ctrl_scf_lcao() 
 #include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO<TK, TR>
 #include "source_hamilt/hamilt.h" // use Hamilt<T>  
 
@@ -34,7 +34,7 @@ namespace ModuleIO
 {
 
 template <typename TK, typename TR>
-void ctrl_output_lcao(UnitCell& ucell,
+void ctrl_scf_lcao(UnitCell& ucell,
         const Input_para& inp,
 		K_Vectors& kv,
 		elecstate::ElecStateLCAO<TK>* pelec, 
@@ -60,8 +60,8 @@ void ctrl_output_lcao(UnitCell& ucell,
 #endif
 		const int istep)
 {
-    ModuleBase::TITLE("ModuleIO", "ctrl_output_lcao");
-    ModuleBase::timer::tick("ModuleIO", "ctrl_output_lcao");
+    ModuleBase::TITLE("ModuleIO", "ctrl_scf_lcao");
+    ModuleBase::timer::tick("ModuleIO", "ctrl_scf_lcao");
 
     const bool out_app_flag = inp.out_app_flag;
     const bool gamma_only = PARAM.globalv.gamma_only_local;
@@ -434,14 +434,14 @@ void ctrl_output_lcao(UnitCell& ucell,
     }
 
 
-    ModuleBase::timer::tick("ModuleIO", "ctrl_output_lcao");
+    ModuleBase::timer::tick("ModuleIO", "ctrl_scf_lcao");
 }
 
 } // End ModuleIO
 
 
 // For gamma only
-template void ModuleIO::ctrl_output_lcao<double, double>(UnitCell& ucell, 
+template void ModuleIO::ctrl_scf_lcao<double, double>(UnitCell& ucell, 
         const Input_para& inp,
 		K_Vectors& kv,
 		elecstate::ElecStateLCAO<double>* pelec, 
@@ -468,7 +468,7 @@ template void ModuleIO::ctrl_output_lcao<double, double>(UnitCell& ucell,
 		const int istep);
 
 // For multiple k-points
-template void ModuleIO::ctrl_output_lcao<std::complex<double>, double>(UnitCell& ucell, 
+template void ModuleIO::ctrl_scf_lcao<std::complex<double>, double>(UnitCell& ucell, 
         const Input_para& inp,
 		K_Vectors& kv,
 		elecstate::ElecStateLCAO<std::complex<double>>* pelec, 
@@ -494,7 +494,7 @@ template void ModuleIO::ctrl_output_lcao<std::complex<double>, double>(UnitCell&
 #endif
 		const int istep);
 
-template void ModuleIO::ctrl_output_lcao<std::complex<double>, std::complex<double>>(UnitCell& ucell, 
+template void ModuleIO::ctrl_scf_lcao<std::complex<double>, std::complex<double>>(UnitCell& ucell, 
         const Input_para& inp,
 		K_Vectors& kv,
 		elecstate::ElecStateLCAO<std::complex<double>>* pelec, 

source/source_io/ctrl_output_lcao.h renamed to source/source_io/ctrl_scf_lcao.h

@@ -1,5 +1,5 @@
-#ifndef CTRL_OUTPUT_LCAO_H 
-#define CTRL_OUTPUT_LCAO_H 
+#ifndef CTRL_SCF_LCAO_H 
+#define CTRL_SCF_LCAO_H 
 
 #include <complex>
 
@@ -21,7 +21,7 @@ namespace ModuleIO
 {
     // in principle, we need to add const for all of the variables, mohan note 2025-06-05
 	template <typename TK, typename TR>
-		void ctrl_output_lcao(UnitCell& ucell, 
+		void ctrl_scf_lcao(UnitCell& ucell, 
 				const Input_para& inp,
 				K_Vectors& kv,
 				elecstate::ElecStateLCAO<TK>* pelec,