add LCAO_set.h and LCAO_set.cpp

Author: mohanchen

source/Makefile.Objects

@@ -634,6 +634,7 @@ OBJS_LCAO=evolve_elec.o\
       spar_hsr.o\
       spar_st.o\
       spar_u.o\
+      LCAO_set.o\
       LCAO_set_fs.o\
       LCAO_set_st.o\
       LCAO_nl_mu.o\

source/source_lcao/CMakeLists.txt

@@ -33,6 +33,7 @@ if(ENABLE_LCAO)
         spar_hsr.cpp
         spar_st.cpp
         spar_u.cpp
+        LCAO_set.cpp
 		LCAO_set_fs.cpp
 		LCAO_set_st.cpp
 		LCAO_nl_mu.cpp	

source/source_lcao/LCAO_set.cpp

@@ -1,10 +1,15 @@
 #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)
+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
+		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
+		elecstate::ElecState* pelec, // eigen values and weights
+		LCAO_domain::Setup_DM<TK> &dmat, // density matrix 
+		Charge &chr, // charge density 
+		const Input_para &inp) // input parameters
 {
     //! 1) init electronic wave function psi
     Setup_Psi<TK>::allocate_psi(psi, kv, pv, inp);
@@ -16,54 +21,69 @@ void set_psi_occ_dm_chg(psi, kv, pv, inp, pelec, dmat, chr)
              pv, *psi, pelec->ekb, pelec->wg, kv.ik2iktot,
              kv.get_nkstot(), inp.nspin))
         {
-            ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
+            ModuleBase::WARNING_QUIT("set_psi_occ_dm_chg", "read electronic wave functions failed");
         }
     }
 
-    // 3) set occupations, tddft does not need to set occupations in the first scf
+    //! 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);
+          kv, pelec->wg, pelec->skip_weights);
     }
 
-    // 4) init DMK, but DMR is constructed in before_scf()
+    //! 4) init DMK, but DMR is constructed in before_scf()
     dmat.allocate_dm(&kv, &pv, inp.nspin);
 
-    // 5) init charge density
+    //! 5) init charge density
     chr.allocate(inp.nspin);
+
+    return;
 }
 
 
-void set_pot(pelec, locpp, pw_rho, pw_rhod, sf, solvent, dftu, pv, kv, orb_, exx_nao, deepks)
+
+void LCAO_domain::set_pot(
+		const K_Vectors &kv, 
+	    const Structure_Factor& sf,	
+		const ModulePW::PW_Basis &pw_rho, 
+		const ModulePW::PW_Basis &pw_rhod, 
+		elecstate::ElecState* pelec,
+		const LCAO_Orbitals& orb,
+		const Parallel_Orbitals &pv, 
+		pseudopot_cell_vl &locpp, 
+        Plus_U &dftu,
+        surchem& solvent,
+        Exx_NAO<T> &exx_nao,
+        Setup_DeePKS<T> &deepks,
+        const Input_para &inp)
 {
-    // 1) init local pseudopotentials
+    //! 1) init local pseudopotentials
     locpp.init_vloc(ucell, pw_rho);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
 
-    // 2) init potentials
+    //! 2) init potentials
     if (pelec->pot == nullptr)
     {
         // where is the pot deleted?
-        pelec->pot = new elecstate::Potential(pw_rhod, pw_rho,
+        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
+    //! 3) initialize DFT+U
     if (inp.dft_plus_u)
     {
-        dftu.init(ucell, &pv, kv.get_nks(), &orb_);
+        dftu.init(ucell, &pv, kv.get_nks(), &orb);
     }
 
-    // 4) init exact exchange calculations
-    exx_nao.before_runner(ucell, kv, orb_, pv, inp);
+    //! 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);
+    //! 5) init deepks
+    deepks.before_runner(ucell, kv.get_nks(), orb, pv, inp);
 
     return;
 }
 
 
-}

source/source_lcao/LCAO_set.h

@@ -0,0 +1,52 @@
+#ifndef LCAO_SET_H
+#define LCAO_SET_H
+
+#include "source_cell/klist.h"
+#include "source_psi/psi.h"
+#include "source_estate/elecstate.h"
+#include "source_lcao/setup_dm.h"
+#include "source_pw/module_pwdft/structure_factor.h"
+#include "source_basis/module_pw/pw_basis.h"
+#include "source_hamilt/module_surchem/surchem.h"
+#include "source_pw/module_pwdft/VL_in_pw.h"
+#include "source_lcao/module_deepks/LCAO_deepks.h"
+#include "source_lcao/module_dftu/dftu.h"
+#include "source_lcao/setup_exx.h"
+#include "source_lcao/setup_deepks.h"
+
+/**
+ * @brief set up wave functions, occupation numbers,
+ * density matrix and charge density 
+ */
+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
+		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
+		elecstate::ElecState* pelec, // eigen values and weights
+		LCAO_domain::Setup_DM<TK> &dmat, // density matrix 
+		Charge &chr, // charge density 
+		const Input_para& inp) // input parameters
+
+/**
+ * @brief set up potentials, including local pseudopotentials,
+ * +U potential, solvent potential, exx potential and deepks potential 
+ */
+template <typename TK>
+void LCAO_domain::set_pot(
+		const K_Vectors &kv, 
+	    const Structure_Factor& sf,	
+		const ModulePW::PW_Basis &pw_rho, 
+		const ModulePW::PW_Basis &pw_rhod, 
+		elecstate::ElecState* pelec,
+		const LCAO_Orbitals& orb,
+		const Parallel_Orbitals &pv, 
+		pseudopot_cell_vl &locpp, 
+        Plus_U &dftu,
+        surchem& solvent,
+        Exx_NAO<T> &exx_nao,
+        Setup_DeePKS<T> &deepks,
+        const Input_para &inp);
+
+
+#endif