move read psi to esolver, not in psi

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -21,6 +21,7 @@
 #include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao() 
 #include "source_io/ctrl_scf_lcao.h" // use ctrl_scf_lcao()
 #include "source_psi/setup_psi.h" // mohan add 20251019
+#include "source_io/read_wfc_nao.h" 
 
 namespace ModuleESolver
 {
@@ -75,7 +76,19 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     }
 
     // 5) init electronic wave function psi
-    Setup_Psi<TK>::allocate_psi(this->psi, this->pelec->ekb, this->pelec->wg, this->kv, this->pv, PARAM.inp);
+    Setup_Psi<TK>::allocate_psi(this->psi, this->kv, this->pv, PARAM.inp);
+
+    //! read psi from file
+    if (inp.init_wfc == "file" && inp.esolver_type != "tddft")
+    {
+        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir,
+             this->pv, *this->psi, this->pelec->ekb, this->pelec->wg, this->kv.ik2iktot,
+             this->kv.get_nkstot(), PARAM.inp.nspin))
+        {
+            ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
+        }
+    }
+
 
     // 7) init DMK, but DMR is constructed in before_scf()
     dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin);

source/source_psi/setup_psi.cpp

@@ -1,6 +1,5 @@
 #include "source_psi/setup_psi.h"
 #include "source_io/module_parameter/parameter.h" // use parameter
-#include "source_io/read_wfc_nao.h"
 
 template <typename T>
 Setup_Psi<T>::Setup_Psi(){}
@@ -14,8 +13,6 @@ Setup_Psi<T>::~Setup_Psi(){}
 template <typename T>
 void Setup_Psi<T>::allocate_psi(
 		psi::Psi<T>* &psi,
-		ModuleBase::matrix &ekb,
-		ModuleBase::matrix &wg,
 		const K_Vectors &kv,
         const Parallel_Orbitals &para_orb,
 		const Input_para &inp)
@@ -47,19 +44,6 @@ void Setup_Psi<T>::allocate_psi(
         }
         psi = new psi::Psi<T>(nsk, ncol, para_orb.nrow, kv.ngk, true);
     }
-
-    //------------------------------
-    //! read psi from file
-    //------------------------------
-    if (inp.init_wfc == "file" && inp.esolver_type != "tddft")
-    {
-        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir,
-             para_orb, *psi, ekb, wg, kv.ik2iktot,
-             kv.get_nkstot(), inp.nspin))
-        {
-            ModuleBase::WARNING_QUIT("Setup_Psi", "read electronic wave functions failed");
-        }
-    }
 }
 
 

source/source_psi/setup_psi.h

@@ -5,7 +5,6 @@
 #include "source_cell/klist.h"
 #include "source_io/module_parameter/input_parameter.h"
 #include "source_basis/module_ao/parallel_orbitals.h" // use para_orb
-#include "source_base/matrix.h" // use matrix 
 
 template <typename T>
 class Setup_Psi
@@ -17,8 +16,6 @@ class Setup_Psi
 
 	static void allocate_psi(
 		psi::Psi<T>* &psi,
-		ModuleBase::matrix &ekb,
-		ModuleBase::matrix &wg,
 		const K_Vectors &kv,
         const Parallel_Orbitals &para_orb,
 		const Input_para &inp);