remove some codes in esolver_ks_lcao and add LCAO_set.cpp

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -74,62 +74,14 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
         return;
     }
 
-    // 5) init electronic wave function psi
-    Setup_Psi<TK>::allocate_psi(this->psi, this->kv, this->pv, inp);
+    LCAO_domain::set_psi_occ_dm_chg();
 
-    //! 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_);
-    }
+    LCAO_domain::set_pot();
 
-    // 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);
-    }
-
-    // 15) if kpar is not divisible by nks, print a warning
+    //! if kpar is not divisible by nks, print a warning
     ModuleIO::print_kpar(this->kv.get_nks(), PARAM.globalv.kpar_lcao);
 
-    // 16) init rdmft, added by jghan
+    //! init rdmft, added by jghan
     if (inp.rdmft == true)
     {
         rdmft_solver.init(this->pv, ucell,
@@ -310,8 +262,6 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
 
     ESolver_KS<TK>::after_all_runners(ucell);
 
-    const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1;
-
     auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
 	if(!hamilt_lcao)
 	{

source/source_lcao/LCAO_set.cpp

@@ -0,0 +1,69 @@
+#include "source_lcao/LCAO_set_pot.h"
+#include "source_io/module_parameter/parameter.h"
+
+namespace LCAO_domain
+{
+
+void set_psi_occ_dm_chg(psi, kv, pv, inp, pelec, dmat, chr)
+{
+    //! 1) init electronic wave function psi
+    Setup_Psi<TK>::allocate_psi(psi, kv, pv, inp);
+
+    //! 2) read psi from file
+    if (inp.init_wfc == "file" && inp.esolver_type != "tddft")
+    {
+        if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir,
+             pv, *psi, pelec->ekb, pelec->wg, kv.ik2iktot,
+             kv.get_nkstot(), inp.nspin))
+        {
+            ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
+        }
+    }
+
+    // 3) 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,
+          pelec->klist, pelec->wg, pelec->skip_weights);
+    }
+
+    // 4) init DMK, but DMR is constructed in before_scf()
+    dmat.allocate_dm(&kv, &pv, inp.nspin);
+
+    // 5) init charge density
+    chr.allocate(inp.nspin);
+}
+
+
+void set_pot(pelec, locpp, pw_rho, pw_rhod, sf, solvent, dftu, pv, kv, orb_, exx_nao, deepks)
+{
+    // 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)
+    {
+        // where is the pot deleted?
+        pelec->pot = new elecstate::Potential(pw_rhod, pw_rho,
+          &ucell, &(locpp.vloc), &(sf), &(solvent),
+          &(pelec->f_en.etxc), &(pelec->f_en.vtxc));
+    }
+
+    // 3) initialize DFT+U
+    if (inp.dft_plus_u)
+    {
+        dftu.init(ucell, &pv, kv.get_nks(), &orb_);
+    }
+
+    // 4) init exact exchange calculations
+    exx_nao.before_runner(ucell, kv, orb_, pv, inp);
+
+    // 5) init deepks
+    deepks.before_runner(ucell, kv.get_nks(), orb_, pv, inp);
+
+    return;
+}
+
+
+}