update dos codes

Author: mohanchen

source/module_esolver/esolver_ks_lcao.cpp

@@ -1,9 +1,13 @@
 #include "esolver_ks_lcao.h"
 
+#include "module_io/write_dos_lcao.h"       // write DOS and PDOS
+#include "module_io/write_proj_band_lcao.h" // projcted band structure
+
 #include "module_base/formatter.h"
 #include "module_base/global_variable.h"
 #include "module_base/tool_title.h"
 #include "module_elecstate/elecstate_tools.h"
+
 #include "module_elecstate/module_dm/cal_dm_psi.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
@@ -35,7 +39,6 @@
 #include "module_io/write_vxc.hpp"
 #include "module_io/write_vxc_r.hpp"
 
-//--------------temporary----------------------------
 #include "module_base/global_function.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/cal_ux.h"
@@ -387,7 +390,6 @@ void ESolver_KS_LCAO<TK, TR>::cal_stress(UnitCell& ucell, ModuleBase::matrix& st
 //! mohan add 2024-05-11
 //------------------------------------------------------------------------------
 
-#include "module_io/write_dos_lcao.h"   // write DOS and PDOS
 
 template <typename TK, typename TR>
 void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
@@ -399,7 +401,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
 
     const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1;
 
-    // 4) write projected band structure by jiyy-2022-4-20
+    // 4) write projected band structure
     if (PARAM.inp.out_proj_band)
     {
         ModuleIO::write_proj_band_lcao(this->psi, this->pv, this->pelec, this->kv, ucell, this->p_hamilt);

source/module_esolver/lcao_after_scf.cpp

@@ -24,7 +24,6 @@
 #include "module_io/write_dmr.h" 
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_istate_info.h"
-#include "module_io/write_proj_band_lcao.h"
 #include "module_io/write_wfc_nao.h"
 #include "module_io/cal_pLpR.h"
 #include "module_parameter/parameter.h"

source/module_io/write_dos_lcao.cpp

@@ -2,8 +2,7 @@
 #include "cal_dos.h"
 #include "cal_pdos_gamma.h"
 #include "cal_pdos_multik.h"
-#include "nscf_fermi_surface"
-
+#include "nscf_fermi_surf.h"
 #include "module_parameter/parameter.h"
 
 namespace ModuleIO
@@ -89,7 +88,7 @@ void write_dos_lcao(
         {
             std::stringstream ss3;
             ss3 << PARAM.globalv.global_out_dir << "fermi" << is << ".bxsf";
-            nscf_fermi_surface(ss3.str(), nbands, eferm.ef, kv, ucell, ekb);
+            nscf_fermi_surface(ss3.str(), nbands, energy_fermi.ef, kv, ucell, ekb);
         }
     }