refactor read_wfc_nao (remove the dependence of pelec)

Author: maki49

source/module_esolver/esolver_ks_lcao.cpp

@@ -166,7 +166,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     // 5) read psi from file
     if (PARAM.inp.init_wfc == "file")
     {
-        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->pv, *(this->psi), this->pelec))
+        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->pv, *(this->psi), this->pelec->wg, this->pelec->ekb))
         {
             ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
         }

source/module_esolver/lcao_others.cpp

@@ -175,7 +175,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     // init wfc from file
     if (istep == 0 && PARAM.inp.init_wfc == "file")
     {
-        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->pv, *(this->psi), this->pelec))
+        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->pv, *(this->psi), this->pelec->wg, this->pelec->ekb))
         {
             ModuleBase::WARNING_QUIT("ESolver_KS_LCAO<TK, TR>::others", "read wfc nao failed");
         }

source/module_io/read_wfc_nao.cpp

@@ -24,12 +24,13 @@ bool ModuleIO::read_wfc_nao(
     const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<T>& psid,
-    elecstate::ElecState* const pelec,
+    ModuleBase::matrix& wg,
+    ModuleBase::matrix& ekb,
     const int skip_band)
 {
     ModuleBase::TITLE("ModuleIO", "read_wfc_nao");
     ModuleBase::timer::tick("ModuleIO", "read_wfc_nao");
-    int nk = pelec->ekb.nr;
+    int nk = ekb.nr;
     bool gamma_only = std::is_same<T, double>::value;
     int out_type = 1; // only support text file now
     bool read_success = true;
@@ -101,8 +102,8 @@ bool ModuleIO::read_wfc_nao(
             const int ib_read = std::max(i - skip_band, 0);
             int ib = 0;
             ModuleBase::GlobalFunc::READ_VALUE(ifs, ib);
-            ModuleBase::GlobalFunc::READ_VALUE(ifs, pelec->ekb(ik, ib_read));
-            ModuleBase::GlobalFunc::READ_VALUE(ifs, pelec->wg(ik, ib_read));
+            ModuleBase::GlobalFunc::READ_VALUE(ifs, ekb(ik, ib_read));
+            ModuleBase::GlobalFunc::READ_VALUE(ifs, wg(ik, ib_read));
             if (i+1 != ib)
             {
                 error_message << "The band index read in from file do not match the global parameter band index!\n";
@@ -159,8 +160,8 @@ bool ModuleIO::read_wfc_nao(
                   1,
                   const_cast<int*>(ParaV.desc_wfc),
                   pv_glb.blacs_ctxt);
-        Parallel_Common::bcast_double(&(pelec->ekb(ik, 0)), nbands);
-        Parallel_Common::bcast_double(&(pelec->wg(ik, 0)), nbands);
+        Parallel_Common::bcast_double(&(ekb(ik, 0)), nbands);
+        Parallel_Common::bcast_double(&(wg(ik, 0)), nbands);
 #else
         BlasConnector::copy(nbands*nlocal, ctot.data(), 1, psid.get_pointer(), 1);
 #endif
@@ -172,10 +173,12 @@ bool ModuleIO::read_wfc_nao(
 template bool ModuleIO::read_wfc_nao<double>(const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<double>& psid,
-    elecstate::ElecState* const pelec,
+    ModuleBase::matrix& wg,
+    ModuleBase::matrix& ekb,
     const int skip_band);
 template bool ModuleIO::read_wfc_nao<std::complex<double>>(const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<std::complex<double>>& psid,
-    elecstate::ElecState* const pelec,
+    ModuleBase::matrix& wg,
+    ModuleBase::matrix& ekb,
     const int skip_band);

source/module_io/read_wfc_nao.h

@@ -40,7 +40,8 @@ bool read_wfc_nao(
     const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<T>& psid,
-    elecstate::ElecState* const pelec,
+    ModuleBase::matrix& wg,
+    ModuleBase::matrix& ekb,
     const int skip_band = 0);
 
 } // namespace ModuleIO

source/module_lr/esolver_lrtd_lcao.cpp

@@ -697,9 +697,8 @@ template<typename T, typename TR>
 void LR::ESolver_LR<T, TR>::read_ks_wfc()
 {
     assert(this->psi_ks != nullptr);
-    this->pelec->ekb.create(this->kv.get_nks(), this->nbands);
-    this->pelec->wg.create(this->kv.get_nks(), this->nbands);
-
+    this->eig_ks.create(this->kv.get_nks(), this->nbands);
+    this->wg_ks.create(this->kv.get_nks(), this->nbands);
     if (input.ri_hartree_benchmark == "aims")        // for aims benchmark
     {
 #ifdef __EXX
@@ -714,7 +713,7 @@ void LR::ESolver_LR<T, TR>::read_ks_wfc()
         ModuleBase::WARNING_QUIT("ESolver_LR", "RI benchmark is only supported when compile with LibRI.");
 #endif
     }
-    else if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->paraMat_, *this->psi_ks, this->pelec,
+    else if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir, this->paraMat_, *this->psi_ks, this->wg_ks, this->eig_ks,
         /*skip_bands=*/this->nocc_max - this->nocc_in)) {
         ModuleBase::WARNING_QUIT("ESolver_LR", "read ground-state wavefunction failed.");
     }