Update ESolver psi and delete some gint codes (deepmodeling#6619)

* add update_pot in source_estate

* split update_pot in rt-TDDFT into two functions, one is the original update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter

* fix bugs

* update

* update esolver_ks

* small updates

* small bug fixed

* update E_bandgap to E_gap(k)

* delete rho_restart file

* change setup_parameters to print_parameters

* move setup_pw.cpp to setup_pwwfc.cpp in module_pwdft

* update esolver, small things

* delete some old_gint codes in esolver

* fix bugs, update outputs

* fix bug in tests

* change efermi to Efermi in fp_energy.h

* fix bugs

* fix exd and exc in ctrl_runner_lcao

* fix cmake

* fix bug

* delete lcao_after_scf and lcao_before_scf

* modify codes including read_wfc_nao to delete pelec, add setup_psi_lcao codes

* fix bugs

* delete grid integral in FORCE_STRESS

* move read psi to esolver, not in psi

* fix system bug

* fix bug in read_wfc_nao.h

* change PARAM.inp to inp

* fix bugs

Author: mohanchen

source/Makefile.Objects

@@ -279,8 +279,6 @@ OBJS_ESOLVER=esolver.o\
 
 OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       esolver_ks_lcao_tddft.o\
-      lcao_before_scf.o\
-      lcao_after_scf.o\
       esolver_gets.o\
       lcao_others.o\
       esolver_dm2rho.o\
@@ -627,7 +625,6 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\
       write_dmk.o\
       unk_overlap_lcao.o\
       read_wfc_nao.o\
-      read_wfc_lcao.o\
       write_wfc_nao.o\
       write_HS_sparse.o\
       single_R_io.o\
@@ -769,6 +766,7 @@ OBJS_SRCPW=H_Ewald_pw.o\
     of_stress_pw.o\
     symmetry_rho.o\
     symmetry_rhog.o\
+    setup_psi_pw.o\
     setup_psi.o\
     psi_init.o\
     elecond.o\

source/source_esolver/CMakeLists.txt

@@ -19,8 +19,6 @@ if(ENABLE_LCAO)
   list(APPEND objects
       esolver_ks_lcao.cpp
       esolver_ks_lcao_tddft.cpp
-      lcao_before_scf.cpp
-      lcao_after_scf.cpp
       esolver_gets.cpp
       lcao_others.cpp
       esolver_dm2rho.cpp

source/source_esolver/esolver_double_xc.cpp

@@ -399,8 +399,6 @@ void ESolver_DoubleXC<TK, TR>::cal_force(UnitCell& ucell, ModuleBase::matrix& fo
                        this->pv,
                        this->pelec_base,
                        this->psi,
-                       this->GG, // mohan add 2024-04-01
-                       this->GK, // mohan add 2024-04-01
                        this->two_center_bundle_,
                        this->orb_,
                        force_base,

source/source_esolver/esolver_ks.cpp

@@ -14,6 +14,7 @@
 #include "source_io/output_log.h" // use write_head
 #include "source_estate/elecstate_print.h" // print_etot
 #include "source_io/print_info.h" // print_parameters
+#include "source_psi/setup_psi.h" // mohan add 20251009
 
 namespace ModuleESolver
 {
@@ -28,7 +29,8 @@ ESolver_KS<T, Device>::~ESolver_KS()
 	//****************************************************
 	// do not add any codes in this deconstructor funcion
 	//****************************************************
-	delete this->psi;
+    Setup_Psi<T>::deallocate_psi(this->psi);
+
     delete this->p_hamilt;
     delete this->p_chgmix;
     this->ppcell.release_memory();

source/source_esolver/esolver_ks.h

@@ -73,7 +73,6 @@ class ESolver_KS : public ESolver_FP
     int maxniter;               //! maximum iter steps for scf
     int niter;                  //! iter steps actually used in scf
     bool oscillate_esolver = false; // whether esolver is oscillated
-
     bool scf_nmax_flag = false; // whether scf has reached nmax, mohan add 20250921
 };
 } // namespace ModuleESolver