fix bugs

Author: mohanchen

source/source_esolver/esolver_fp.cpp

@@ -146,9 +146,9 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep)
     //! set direction of magnetism, used in non-collinear case 
     elecstate::cal_ux(ucell);
 
-    //! output the initial charge density
+    //! output the initial charge density and potential
     ModuleIO::write_chg_init(ucell, this->Pgrid, this->chr, this->pelec->eferm, istep, PARAM.inp);
-    ModuleIO::write_pot_init(ucell, this->Pgrid, this->pelec, istep, PARAM.inp); 
+//    ModuleIO::write_pot_init(ucell, this->Pgrid, this->pelec, istep, PARAM.inp); 
 
     return;
 }

source/source_esolver/esolver_ks.cpp

@@ -1,16 +1,5 @@
 #include "esolver_ks.h"
 
-/*
-#include "source_base/timer.h"
-#include "source_base/global_variable.h"
-#include "source_pw/module_pwdft/global.h"
-#include "source_io/module_parameter/parameter.h"
-#include "source_lcao/module_dftu/dftu.h"
-
-#include "source_cell/cal_atoms_info.h"
-#include "source_io/cube_io.h"
-*/
-
 // for jason output information
 #include "source_io/json_output/init_info.h"
 #include "source_io/json_output/output_info.h"

source/source_estate/test/elecstate_base_test.cpp

@@ -83,7 +83,7 @@ void Charge::set_rho_core(const UnitCell& ucell, ModuleBase::ComplexMatrix const
 void Charge::set_rho_core_paw()
 {
 }
-void Charge::init_rho(elecstate::efermi&,
+void Charge::init_rho(elecstate::Efermi&,
                       const UnitCell&,
                       const Parallel_Grid&,
                       ModuleBase::ComplexMatrix const&,
@@ -266,7 +266,7 @@ TEST_F(ElecStateTest, InitSCF)
     Charge* charge = new Charge;
     elecstate->charge = charge;
     elecstate->pot = new elecstate::Potential;
-    elecstate::efermi efermi;
+    elecstate::Efermi efermi;
     int istep = 0;
     ModuleBase::ComplexMatrix strucfac;
     elecstate->eferm = efermi;

source/source_estate/test/elecstate_fp_energy_test.cpp

@@ -14,14 +14,14 @@
  *   - fenergy::calculate_harris()
  *   - fenergy::clear_all()
  *   - fenergy::print_all()
- *   - efermi::set_efval()
- *   - efermi::get_efval()
+ *   - Efermi::set_efval()
+ *   - Efermi::get_efval()
  */
 class fenergy : public ::testing::Test
 {
   protected:
     elecstate::fenergy f_en;
-    elecstate::efermi eferm;
+    elecstate::Efermi eferm;
 };
 
 TEST_F(fenergy, calculate_etot)
@@ -92,4 +92,4 @@ TEST_F(fenergy, eferm_get_efval)
     EXPECT_EXIT(double tmpp = eferm.get_efval(2);, ::testing::ExitedWithCode(1), "");
     std::string output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, testing::HasSubstr("Please check NSPIN when TWO_EFERMI is true"));
-}
+}

source/source_estate/test/elecstate_pw_test.cpp

@@ -133,7 +133,7 @@ void Charge::set_rho_core(const UnitCell& ucell, ModuleBase::ComplexMatrix const
 void Charge::set_rho_core_paw()
 {
 }
-void Charge::init_rho(elecstate::efermi&,
+void Charge::init_rho(elecstate::Efermi&,
                       const UnitCell&,
                       const Parallel_Grid&,
                       ModuleBase::ComplexMatrix const&,

source/source_io/test/print_info_test.cpp

@@ -73,7 +73,7 @@ TEST_F(PrintInfoTest, SetupParameters)
 			PARAM.sys.gamma_only_local = false;
 			PARAM.input.calculation = cal_type[i];
 			testing::internal::CaptureStdout();
-            EXPECT_NO_THROW(ModuleIO::print_parameters(*ucell, *kv));
+            EXPECT_NO_THROW(ModuleIO::print_parameters(*ucell, *kv, PARAM.input));
             output = testing::internal::GetCapturedStdout();
 			if(PARAM.input.calculation == "scf")
 			{
@@ -96,7 +96,7 @@ TEST_F(PrintInfoTest, SetupParameters)
 			{
                 PARAM.input.mdp.md_type = md_types[j];
                 testing::internal::CaptureStdout();
-                EXPECT_NO_THROW(ModuleIO::print_parameters(*ucell, *kv));
+                EXPECT_NO_THROW(ModuleIO::print_parameters(*ucell, *kv, PARAM.input));
                 output = testing::internal::GetCapturedStdout();
                 EXPECT_THAT(output,testing::HasSubstr("Molecular Dynamics simulations"));
                 if (PARAM.mdp.md_type == "fire")
@@ -131,7 +131,7 @@ TEST_F(PrintInfoTest, SetupParameters)
 	{
 		PARAM.input.basis_type = basis_type[i];
 		testing::internal::CaptureStdout();
-        EXPECT_NO_THROW(ModuleIO::print_parameters(*ucell, *kv));
+        EXPECT_NO_THROW(ModuleIO::print_parameters(*ucell, *kv, PARAM.input));
         output = testing::internal::GetCapturedStdout();
 		if(PARAM.input.basis_type == "lcao")
 		{

source/source_io/test/write_dos_pw_test.cpp

@@ -65,7 +65,7 @@ TEST_F(DosPWTest,Dos1)
 	PARAM.input.nbands = dosp.nbands;
 
     // initialize the Fermi energy
-    elecstate::efermi fermi_energy;
+    elecstate::Efermi fermi_energy;
 
 	std::ofstream ofs("write_dos_pw.log");
 
@@ -130,7 +130,7 @@ TEST_F(DosPWTest,Dos2)
 	PARAM.input.nbands = dosp.nbands;
 
     // initialize the Fermi energy
-    elecstate::efermi fermi_energy;
+    elecstate::Efermi fermi_energy;
 
 	std::ofstream ofs("write_dos_pw.log");
 

source/source_io/write_init.cpp

@@ -1,7 +1,7 @@
 #include "source_io/write_init.h"
 #include "source_io/cube_io.h"
 
-void write_chg_init(
+void ModuleIO::write_chg_init(
     const UnitCell& ucell,
     const Parallel_Grid &para_grid,
     const Charge &chr,
@@ -60,7 +60,7 @@ void write_chg_init(
 }
 
 
-void write_pot_init(
+void ModuleIO::write_pot_init(
     const UnitCell& ucell,
     const Parallel_Grid &para_grid,
     elecstate::ElecState *pelec,