the functions turn normal, reconstruction finished

Author: mohanchen

source/module_esolver/lcao_after_scf.cpp

@@ -1,64 +1,5 @@
 #include "esolver_ks_lcao.h"
-
-#include "module_base/formatter.h"
-#include "module_base/global_variable.h"
-#include "module_base/tool_title.h"
-#include "module_elecstate/module_dm/cal_dm_psi.h"
-#include "module_hamilt_lcao/module_dftu/dftu.h"
-#include "module_io/cube_io.h"
-#include "module_io/nscf_band.h"
-#include "module_io/output_log.h"
-#include "module_io/output_sk.h"
-#include "module_io/write_elecstat_pot.h"
-#include "module_parameter/parameter.h"
-#include "module_base/global_function.h"
-#include "module_cell/module_neighbor/sltk_grid_driver.h"
-#include "module_elecstate/cal_ux.h"
-#include "module_elecstate/module_charge/symmetry_rho.h"
-#include "module_elecstate/occupy.h"
-#include "module_io/print_info.h"
-
-#include <memory>
-
-//-----force& stress-------------------
-#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h"
-
-//-----HSolver ElecState Hamilt--------
-#include "module_elecstate/elecstate_lcao.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
-#include "module_hsolver/hsolver_lcao.h"
-
-// 2025-06-04
 #include "module_io/ctrl_output_lcao.h"
-#include <iostream>
-
-#include "module_elecstate/elecstate_lcao.h" // use elecstate::ElecState
-#include "module_io/ctrl_output_lcao.h" // use ctrl_output_lcao()
-#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO<TK, TR>
-#include "module_hamilt_general/hamilt.h" // use Hamilt<T>
-
-#include "module_io/write_dmr.h" // use ModuleIO::write_dmr()
-#include "module_io/io_dmk.h" // use ModuleIO::write_dmk()
-#include "module_io/write_HS.h" // use ModuleIO::write_hsk()
-#include "module_io/write_wfc_nao.h" // use ModuleIO::write_wfc_nao()
-#include "module_io/output_mat_sparse.h" // use ModuleIO::output_mat_sparse()
-#include "module_io/output_mulliken.h" // use cal_mag()
-#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" // use hamilt::EkineticNew
-#include "module_io/cal_pLpR.h" // use AngularMomentumCalculator()
-#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain<TK>
-#include "module_io/berryphase.h" // use berryphase
-#include "module_io/to_wannier90_lcao.h" // use toWannier90_LCAO
-#include "module_io/to_wannier90_lcao_in_pw.h" // use toWannier90_LCAO_IN_PW
-#ifdef __EXX
-//#include "module_io/restart_exx_csr.h"
-#include "module_ri/RPA_LRI.h" // use RPA code
-#endif
-#include "module_rdmft/rdmft.h" // use RDMFT codes
-#include "module_io/to_qo.h" // use toQO
-
-
-
-
 
 namespace ModuleESolver
 {
@@ -77,8 +18,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
     //------------------------------------------------------------------
     //! 2) output of lcao every few ionic steps 
     //------------------------------------------------------------------
-	const auto* estate = dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec);
-    const auto* hamilt_lcao = dynamic_cast<const hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
+	auto* estate = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec);
+    auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
 
 	if(!estate)
 	{
@@ -87,6 +28,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 
     if(istep % PARAM.inp.out_interval == 0)
     {
+
         ModuleIO::ctrl_output_lcao<TK, TR>(ucell, 
 				this->kv,
 				estate, 

source/module_io/ctrl_output_lcao.cpp

@@ -401,7 +401,7 @@ void ctrl_output_lcao(UnitCell& ucell,
     ModuleBase::timer::tick("ModuleIO", "ctrl_output_lcao");
 }
 
-}
+} // End ModuleIO
 
 
 // For gamma only