Merge pull request #909 from maki49/LCAO-refactor

Merge LCAO-refactor into develop

Author: dyzheng

source/Makefile

@@ -18,7 +18,6 @@ VPATH=./src_global\
 :./module_deepks\
 :./module_xc\
 :./module_esolver\
-:./module_surchem\
 :./src_pw\
 :./src_lcao\
 :./src_ions\
@@ -70,7 +69,6 @@ FP_OBJS_0=$(OBJS_FIRST_PRINCIPLES)\
 $(OBJS_PARALLEL)\
 $(OBJS_TOOLS) \
 $(OBJS_COMMON)\
-$(OBJS_SURCHEM)\
 main.o\
 
 FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0})

source/Makefile.Objects

@@ -121,6 +121,7 @@ gint_k_init.o\
 gint_k_vl.o\
 gint_k_rho.o\
 gint_k_fvl.o\
+gint_k_env.o \
 ORB_control.o\
 ORB_read.o\
 ORB_atomic.o\
@@ -140,7 +141,6 @@ ELEC_evolve.o\
 ELEC_scf.o\
 ELEC_nscf.o\
 LOOP_cell.o\
-LOOP_elec.o\
 LOOP_ions.o\
 run_md_lcao.o\
 DM_gamma.o\
@@ -231,9 +231,19 @@ OBJS_ESOLVER=esolver.o\
     esolver_ks_pw.o\
     esolver_sdft_pw.o\
     esolver_ks_lcao.o\
+    esolver_ks_lcao_elec.o\
     esolver_lj.o\
     esolver_dp.o\
 
+OBJS_SURCHEM=H_correction_pw.o\
+    cal_epsilon.o\
+    cal_pseudo.o\
+    cal_totn.o\
+    cal_vcav.o\
+    cal_vel.o\
+    corrected_energy.o\
+    minimize_cg.o\
+
 OBJS_XC=xc_funct_corr_gga.o \
 xc_funct_corr_lda.o \
 xc_funct_exch_gga.o \
@@ -251,6 +261,7 @@ $(OBJS_PW)\
 $(OBJS_LCAO)\
 $(OBJS_ESOLVER)\
 $(OBJS_XC)\
+$(OBJS_SURCHEM)\
 charge.o \
 charge_mixing.o \
 charge_pulay.o \
@@ -366,14 +377,6 @@ pzt2s.o\
 pdtrsm.o\
 pzhtrsm.o\
 
-OBJS_SURCHEM=cal_epsilon.o\
-cal_pseudo.o\
-cal_totn.o\
-cal_vcav.o\
-cal_vel.o\
-corrected_energy.o\
-H_correction_pw.o\
-minimize_cg.o\
 
 PDIAG_MR_0=dcopy.o\
 dlae2.o\

source/module_esolver/CMakeLists.txt

@@ -7,6 +7,7 @@ add_library(
     esolver_ks_pw.cpp
     esolver_sdft_pw.cpp
     esolver_ks_lcao.cpp
+    esolver_ks_lcao_elec.cpp
     esolver_lj.cpp
     esolver_dp.cpp
 )

source/module_esolver/esolver.cpp

@@ -8,47 +8,47 @@
 
 namespace ModuleESolver
 {
-void ESolver:: printname()
-{
-    std::cout<<classname<<std::endl;
-}
-
-
-//Some API to operate E_Solver
-void init_esolver(ESolver *&p_esolver, const string use_esol)
-{
-    if(use_esol == "ksdft_pw")
-    {
-        p_esolver = new ESolver_KS_PW();
-    }
-    else if(use_esol == "ksdft_lcao")
-    {
-        p_esolver = new ESolver_KS_LCAO();
-    }
-    else if(use_esol == "sdft_pw")
+    void ESolver::printname()
     {
-        p_esolver = new ESolver_SDFT_PW();
+        std::cout << classname << std::endl;
     }
-    //  else if(use_esol == "ofdft")
-    //  {
-    //      p_esolver = new OFDFT();
-    //  }
-    else if(use_esol == "lj_pot")
-    {
-        p_esolver = new ESolver_LJ();
-    }
-    else if(use_esol == "dp_pot")
+
+
+    //Some API to operate E_Solver
+    void init_esolver(ESolver*& p_esolver, const string use_esol)
     {
-        p_esolver = new ESolver_DP();
+        if (use_esol == "ksdft_pw")
+        {
+            p_esolver = new ESolver_KS_PW();
+        }
+        else if (use_esol == "ksdft_lcao")
+        {
+            p_esolver = new ESolver_KS_LCAO();
+        }
+        else if (use_esol == "sdft_pw")
+        {
+            p_esolver = new ESolver_SDFT_PW();
+        }
+        //  else if(use_esol == "ofdft")
+        //  {
+        //      p_esolver = new OFDFT();
+        //  }
+        else if (use_esol == "lj_pot")
+        {
+            p_esolver = new ESolver_LJ();
+        }
+        else if (use_esol == "dp_pot")
+        {
+            p_esolver = new ESolver_DP();
+        }
     }
-}
 
-void clean_esolver(ESolver *&pesolver)
-{
-    if(pesolver!=NULL) 
+    void clean_esolver(ESolver*& pesolver)
     {
-        delete pesolver;
+        if (pesolver != NULL)
+        {
+            delete pesolver;
+        }
     }
-}
 
-}
+}

source/module_esolver/esolver.h

@@ -16,48 +16,46 @@
 namespace ModuleESolver
 {
 
-class ESolver
-{
-// protected:
-//     ModuleBase::matrix lattice_v;
-public:
-    ESolver(){
-        classname = "ESolver";
-    }
-    virtual ~ESolver(){};
-
-    //virtual void Init(Input_EnSolver &inp, matrix &lattice_v)=0
-    virtual void Init(Input &inp, UnitCell_pseudo &cell)=0;
-
-    // They shoud be add after atom class is refactored
-    // virtual void UpdateLatAtom(ModuleBase::matrix &lat_in, Atom &atom_in);
-    // virtual void UpdateLat(ModuleBase::matrix &lat_in);
-    // virtual void UpdateAtom(Atom &atom_in);
-   
-    /// These two virtual `Run` will be merged in the future.
-    //virtual void Run(int istep, Atom &atom) = 0;
-    virtual void Run(const int istep, UnitCell_pseudo& cell) = 0;
-    virtual void Run(int istep,
-        Record_adj& ra /**< would be a 2nd-module of Cell*/,
-        Local_Orbital_Charge& loc /**< EState*/,
-        Local_Orbital_wfc& lowf /**< Psi*/,
-        LCAO_Hamilt& uhm /**< Hamilt*/) {};
-    
-    virtual void cal_Energy(energy &en) = 0; 
-    virtual void cal_Force(ModuleBase::matrix &force) = 0;
-    virtual void cal_Stress(ModuleBase::matrix &stress) = 0;
-    
-    //Print current classname.
-    void printname();
-
-    //temporarily
-    //get iterstep used in current scf
-    virtual int getniter(){return 0;}
-    string classname;
-};
-
-void init_esolver(ESolver* &p_esolver, const string use_esol);
-void clean_esolver(ESolver* &pesolver);
+    class ESolver
+    {
+        // protected:
+        //     ModuleBase::matrix lattice_v;
+    public:
+        ESolver() {
+            classname = "ESolver";
+        }
+        virtual ~ESolver() {};
+
+        //virtual void Init(Input_EnSolver &inp, matrix &lattice_v)=0
+        virtual void Init(Input& inp, UnitCell_pseudo& cell) = 0;
+
+        // They shoud be add after atom class is refactored
+        // virtual void UpdateLatAtom(ModuleBase::matrix &lat_in, Atom &atom_in);
+        // virtual void UpdateLat(ModuleBase::matrix &lat_in);
+        // virtual void UpdateAtom(Atom &atom_in);
+
+        virtual void Run(int istep, UnitCell_pseudo& cell) = 0;
+
+        //Deal with exx and other calculation than scf/md/relax: 
+        // such as nscf, istate-charge or envelope
+        virtual void othercalculation(const int istep) {};
+
+        virtual void cal_Energy(energy& en) = 0;
+        virtual void cal_Force(ModuleBase::matrix& force) = 0;
+        virtual void cal_Stress(ModuleBase::matrix& stress) = 0;
+        virtual void postprocess() {};
+
+        //Print current classname.
+        void printname();
+
+        //temporarily
+        //get iterstep used in current scf
+        virtual int getniter() { return 0; }
+        string classname;
+    };
+
+    void init_esolver(ESolver*& p_esolver, const string use_esol);
+    void clean_esolver(ESolver*& pesolver);
 
 }