Make ESolver simpler again

source/Makefile.Objects

@@ -581,7 +581,9 @@ 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_runner_lcao.o\
+    ctrl_iter_lcao.o\
     ctrl_output_fp.o\
     ctrl_output_pw.o\
     para_json.o\
@@ -704,6 +706,7 @@ OBJS_SRCPW=H_Ewald_pw.o\
     VL_in_pw.o\
     VNL_in_pw.o\
     VNL_grad_pw.o\
+    chgmixing.o\
     charge.o\
     charge_init.o\
     charge_mpi.o\

source/source_esolver/esolver_ks.cpp

@@ -1,7 +1,5 @@
 #include "esolver_ks.h"
-
-// To setup plane wave for electronic wave functions
-#include "pw_setup.h"
+#include "pw_setup.h" // setup plane wave
 
 #include "source_base/timer.h"
 #include "source_base/global_variable.h"
@@ -152,10 +150,6 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     this->sf.setup_structure_factor(&ucell, Pgrid, this->pw_rhod);
 }
 
-//------------------------------------------------------------------------------
-//! the 5th function of ESolver_KS: hamilt2rho_single
-//! mohan add 2024-05-11
-//------------------------------------------------------------------------------
 template <typename T, typename Device>
 void ESolver_KS<T, Device>::hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr)
 {
@@ -248,24 +242,16 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
 			this->scf_nmax_flag=true;
 		}
 
-		//----------------------------------------------------------------
 		// 3) initialization of SCF iterations
-		//----------------------------------------------------------------
 		this->iter_init(ucell, istep, iter);
 
-		//----------------------------------------------------------------
         // 4) use Hamiltonian to obtain charge density
-		//----------------------------------------------------------------
         this->hamilt2rho(ucell, istep, iter, diag_ethr);
 
-		//----------------------------------------------------------------
         // 5) finish scf iterations
-		//----------------------------------------------------------------
         this->iter_finish(ucell, istep, iter, conv_esolver);
 
-		//----------------------------------------------------------------
         // 6) check convergence
-		//----------------------------------------------------------------
         if (conv_esolver || this->oscillate_esolver)
         {
             this->niter = iter;
@@ -277,9 +263,7 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
         }
     } // end scf iterations
 
-	//----------------------------------------------------------------
 	// 7) after scf
-	//----------------------------------------------------------------
     this->after_scf(ucell, istep, conv_esolver);
 
     ModuleBase::timer::tick(this->classname, "runner");
@@ -598,9 +582,6 @@ void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bo
                                 this->kv);
         }
     }
-
-
-
 }
 
 template <typename T, typename Device>

source/source_esolver/esolver_ks.h

@@ -1,21 +1,12 @@
 #ifndef ESOLVER_KS_H
 #define ESOLVER_KS_H
 
-#include <cstring>
-//#include <fstream>
-
-// for first-principles esolver
-#include "esolver_fp.h"
-// for plane wave basis set 
-#include "source_basis/module_pw/pw_basis_k.h"
-// for k-points in Brillouin zone
-#include "source_cell/klist.h"
-// for charge mixing
-#include "source_estate/module_charge/charge_mixing.h"
-// for electronic wave functions
-#include "source_psi/psi.h"
-// for Hamiltonian
-#include "source_hamilt/hamilt.h"
+#include "esolver_fp.h" // first-principles esolver
+#include "source_basis/module_pw/pw_basis_k.h" // use plane wave
+#include "source_cell/klist.h" // use k-points in Brillouin zone
+#include "source_estate/module_charge/charge_mixing.h" // use charge mixing
+#include "source_psi/psi.h" // use electronic wave functions
+#include "source_hamilt/hamilt.h" // use Hamiltonian
 
 namespace ModuleESolver
 {