update LCAO_set, fix ref of pointer of psi

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -21,6 +21,13 @@
 #include "source_lcao/rho_tau_lcao.h" // mohan add 20251024
 #include "source_lcao/LCAO_set.h" // mohan add 20251111
 
+
+// tmp
+#include "source_psi/setup_psi.h" // use Setup_Psi
+#include "source_io/read_wfc_nao.h" // use read_wfc_nao
+#include "source_estate/elecstate_tools.h" // use fixed_weights
+
+
 namespace ModuleESolver
 {
 
@@ -73,13 +80,66 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
         return;
     }
 
-    LCAO_domain::set_psi_occ_dm_chg<TK>(this->kv, this->psi, this->pv, this->pelec, 
+    LCAO_domain::set_psi_occ_dm_chg<TK>(this->kv, this->psi, this->pv, this->pelec,
       this->dmat, this->chr, inp);
 
-    LCAO_domain::set_pot<TK>(ucell, this->kv, this->sf, *this->pw_rho, *this->pw_rhod, 
+    LCAO_domain::set_pot<TK>(ucell, this->kv, this->sf, *this->pw_rho, *this->pw_rhod,
       this->pelec, this->orb_, this->pv, this->locpp, this->dftu,
       this->solvent, this->exx_nao, this->deepks, inp);
 
+/*
+    // 5) init electronic wave function psi
+    Setup_Psi<TK>::allocate_psi(this->psi, this->kv, this->pv, 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(), inp.nspin))
+        {
+            ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
+        }
+    }
+
+    // 7) init DMK, but DMR is constructed in before_scf()
+    this->dmat.allocate_dm(&this->kv, &this->pv, inp.nspin);
+
+    // 8) init exact exchange calculations
+    this->exx_nao.before_runner(ucell, this->kv, this->orb_, this->pv, inp);
+
+    // 9) initialize DFT+U
+    if (inp.dft_plus_u)
+    {
+        this->dftu.init(ucell, &this->pv, this->kv.get_nks(), &orb_);
+    }
+
+    // 10) init local pseudopotentials
+    this->locpp.init_vloc(ucell, this->pw_rho);
+    ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
+
+    // 11) init charge density
+    this->chr.allocate(inp.nspin);
+
+    // 12) init potentials
+    if (this->pelec->pot == nullptr)
+    {
+        this->pelec->pot = new elecstate::Potential(this->pw_rhod, this->pw_rho,
+          &ucell, &(this->locpp.vloc), &(this->sf), &(this->solvent),
+          &(this->pelec->f_en.etxc), &(this->pelec->f_en.vtxc));
+    }
+
+    // 13) init deepks
+    this->deepks.before_runner(ucell, this->kv.get_nks(), this->orb_, this->pv, inp);
+
+    // 14) set occupations, tddft does not need to set occupations in the first scf
+    if (inp.ocp && inp.esolver_type != "tddft")
+    {
+        elecstate::fixed_weights(inp.ocp_kb, inp.nbands, inp.nelec,
+          this->pelec->klist, this->pelec->wg, this->pelec->skip_weights);
+    }
+*/
+
     //! if kpar is not divisible by nks, print a warning
     ModuleIO::print_kpar(this->kv.get_nks(), PARAM.globalv.kpar_lcao);
 

source/source_lcao/LCAO_set.cpp

@@ -7,7 +7,7 @@
 template <typename TK>
 void LCAO_domain::set_psi_occ_dm_chg(
 		const K_Vectors &kv, // k-points
-		psi::Psi<TK>* psi, // coefficients of NAO basis
+		psi::Psi<TK>* &psi, // coefficients of NAO basis
 		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
 		elecstate::ElecState* pelec, // eigen values and weights
 		LCAO_domain::Setup_DM<TK> &dmat, // density matrix 
@@ -42,6 +42,8 @@ void LCAO_domain::set_psi_occ_dm_chg(
     //! 5) init charge density
     chr.allocate(inp.nspin);
 
+    ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "CHARGE");
+
     return;
 }
 
@@ -65,7 +67,6 @@ void LCAO_domain::set_pot(
 {
     //! 1) init local pseudopotentials
     locpp.init_vloc(ucell, &pw_rho);
-    ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
     //! 2) init potentials
     if (pelec->pot == nullptr)
@@ -88,14 +89,16 @@ void LCAO_domain::set_pot(
     //! 5) init deepks
     deepks.before_runner(ucell, kv.get_nks(), orb, pv, inp);
 
+    ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "POTENTIALS");
+
     return;
 }
 
 
 
 template void LCAO_domain::set_psi_occ_dm_chg<double>(
 		const K_Vectors &kv, // k-points
-		psi::Psi<double>* psi, // coefficients of NAO basis
+		psi::Psi<double>* &psi, // coefficients of NAO basis
 		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
 		elecstate::ElecState* pelec, // eigen values and weights
 		LCAO_domain::Setup_DM<double> &dmat, // density matrix 
@@ -104,7 +107,7 @@ template void LCAO_domain::set_psi_occ_dm_chg<double>(
 
 template void LCAO_domain::set_psi_occ_dm_chg<std::complex<double>>(
 		const K_Vectors &kv, // k-points
-		psi::Psi<std::complex<double>>* psi, // coefficients of NAO basis
+		psi::Psi<std::complex<double>>* &psi, // coefficients of NAO basis
 		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
 		elecstate::ElecState* pelec, // eigen values and weights
 		LCAO_domain::Setup_DM<std::complex<double>> &dmat, // density matrix 

source/source_lcao/LCAO_set.h

@@ -25,7 +25,7 @@ namespace LCAO_domain
 template <typename TK>
 void set_psi_occ_dm_chg(
 		const K_Vectors &kv, // k-points
-		psi::Psi<TK>* psi, // coefficients of NAO basis
+		psi::Psi<TK>* &psi, // coefficients of NAO basis
 		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
 		elecstate::ElecState* pelec, // eigen values and weights
 		LCAO_domain::Setup_DM<TK> &dmat, // density matrix