Refactor: add getter functions for elecstate energy terms

source/Makefile.Objects

@@ -153,6 +153,8 @@ OBJS_DEEPKS=LCAO_deepks.o\
 
 OBJS_ELECSTAT=elecstate.o\
     elecstate_energy.o\
+    elecstate_energy_terms.o\
+    elecstate_exx.o\
     elecstate_print.o\
     elecstate_pw.o\
     elecstate_pw_sdft.o\

source/module_elecstate/CMakeLists.txt

@@ -2,6 +2,8 @@ list(APPEND objects
     elecstate.cpp
     elecstate_getters.cpp
     elecstate_energy.cpp
+    elecstate_energy_terms.cpp
+    elecstate_exx.cpp
     elecstate_print.cpp
     elecstate_pw.cpp
     elecstate_pw_sdft.cpp

source/module_elecstate/elecstate.h

@@ -114,6 +114,22 @@ class ElecState
     void set_exx();
 #endif //__LCAO
 #endif //__EXX
+
+    double get_hartree_energy();
+    double get_etot_efield();
+    double get_etot_gatefield();
+
+    double get_solvent_model_Ael();
+    double get_solvent_model_Acav();
+
+#ifdef __LCAO
+    double get_dftu_energy();
+#endif
+
+#ifdef __DEEPKS
+    double get_deepks_E_delta();
+    double get_deepks_E_delta_band();
+#endif
 
     fenergy f_en;                                  ///< energies contribute to the total free energy
     efermi eferm;                                  ///< fermi energies

source/module_elecstate/elecstate_energy.cpp

@@ -1,16 +1,10 @@
 #include <cmath>
 
 #include "elecstate.h"
+#include "elecstate_getters.h"
 #include "module_base/global_variable.h"
 #include "module_base/parallel_reduce.h"
-#include "module_elecstate/potentials/H_Hartree_pw.h"
-#include "module_elecstate/potentials/efield.h"
-#include "module_elecstate/potentials/gatefield.h"
-#include "module_hamilt_general/module_xc/xc_functional.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
-#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
-#include "module_hamilt_lcao/module_dftu/dftu.h"
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
+
 namespace elecstate
 {
 /// @brief calculate band gap
@@ -97,15 +91,15 @@ double ElecState::cal_delta_eband() const
     const double* v_eff = this->pot->get_effective_v(0);
     const double* v_fixed = this->pot->get_fixed_v();
     const double* v_ofk = nullptr;
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
     {
         v_ofk = this->pot->get_effective_vofk(0);
     }
 
     for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
     {
         deband_aux -= this->charge->rho[0][ir] * (v_eff[ir] - v_fixed[ir]);
-        if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+        if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
         {
             deband_aux -= this->charge->kin_r[0][ir] * v_ofk[ir];
         }
@@ -118,7 +112,7 @@ double ElecState::cal_delta_eband() const
         for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
         {
             deband_aux -= this->charge->rho[1][ir] * (v_eff[ir] - v_fixed[ir]);
-            if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+            if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
             {
                 deband_aux -= this->charge->kin_r[1][ir] * v_ofk[ir];
             }
@@ -164,15 +158,15 @@ double ElecState::cal_delta_escf() const
     const double* v_eff = this->pot->get_effective_v(0);
     const double* v_fixed = this->pot->get_fixed_v();
     const double* v_ofk = nullptr;
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
     {
         v_ofk = this->pot->get_effective_vofk(0);
     }
 
     for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
     {
         descf -= (this->charge->rho[0][ir] - this->charge->rho_save[0][ir]) * (v_eff[ir] - v_fixed[ir]);
-        if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+        if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
         {
             descf -= (this->charge->kin_r[0][ir] - this->charge->kin_r_save[0][ir]) * v_ofk[ir];
         }
@@ -181,14 +175,14 @@ double ElecState::cal_delta_escf() const
     if (GlobalV::NSPIN == 2)
     {
         v_eff = this->pot->get_effective_v(1);
-        if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+        if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
         {
             v_ofk = this->pot->get_effective_vofk(1);
         }
         for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
         {
             descf -= (this->charge->rho[1][ir] - this->charge->rho_save[1][ir]) * (v_eff[ir] - v_fixed[ir]);
-            if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+            if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
             {
                 descf -= (this->charge->kin_r[1][ir] - this->charge->kin_r_save[1][ir]) * v_ofk[ir];
             }
@@ -232,24 +226,24 @@ void ElecState::cal_converged()
  */
 void ElecState::cal_energies(const int type)
 {
-    this->f_en.hartree_energy = elecstate::H_Hartree_pw::hartree_energy;
-    this->f_en.efield = elecstate::Efield::etotefield;
-    this->f_en.gatefield = elecstate::Gatefield::etotgatefield;
+    this->f_en.hartree_energy = get_hartree_energy();
+    this->f_en.efield = get_etot_efield();
+    this->f_en.gatefield = get_etot_gatefield();
     if (GlobalV::imp_sol)
     {
-        this->f_en.esol_el = GlobalC::solvent_model.cal_Ael(GlobalC::ucell, this->charge->nrxx, this->charge->nxyz);
-        this->f_en.esol_cav = GlobalC::solvent_model.cal_Acav(GlobalC::ucell, this->charge->nxyz);
+        this->f_en.esol_el = get_solvent_model_Ael();
+        this->f_en.esol_cav = get_solvent_model_Acav();
     }
 #ifdef __LCAO
     if (GlobalV::dft_plus_u)
     {
-        this->f_en.edftu = GlobalC::dftu.get_energy();
+        this->f_en.edftu = get_dftu_energy();
     }
 #endif
 #ifdef __DEEPKS
     if (GlobalV::deepks_scf)
     {
-        this->f_en.edeepks_scf = GlobalC::ld.E_delta - GlobalC::ld.e_delta_band;
+        this->f_en.edeepks_scf = get_deepks_E_delta() - get_deepks_E_delta_band();
     }
 #endif
     if (type == 1) // harris
@@ -262,39 +256,4 @@ void ElecState::cal_energies(const int type)
     }
 }
 
-#ifdef __EXX
-#ifdef __LCAO
-/// @brief calculation if converged
-/// @date Peize Lin add 2016-12-03
-void ElecState::set_exx()
-{
-    ModuleBase::TITLE("energy", "set_exx");
-
-    auto exx_energy = []() -> double {
-        if ("lcao_in_pw" == GlobalV::BASIS_TYPE)
-        {
-            return GlobalC::exx_lip.get_exx_energy();
-        }
-        else if ("lcao" == GlobalV::BASIS_TYPE)
-        {
-            if (GlobalC::exx_info.info_ri.real_number)
-                return GlobalC::exx_lri_double.Eexx;
-            else
-                return std::real(GlobalC::exx_lri_complex.Eexx);
-        }
-        else
-        {
-            throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__)
-                                        + ModuleBase::GlobalFunc::TO_STRING(__LINE__));
-        }
-    };
-    if (GlobalC::exx_info.info_global.cal_exx)
-    {
-        this->f_en.exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_energy();
-    }
-
-    return;
-}
-#endif //__LCAO
-#endif //__EXX
 } // namespace elecstate

source/module_elecstate/elecstate_energy_terms.cpp

@@ -0,0 +1,54 @@
+#include "elecstate.h"
+#include "module_elecstate/potentials/H_Hartree_pw.h"
+#include "module_elecstate/potentials/efield.h"
+#include "module_elecstate/potentials/gatefield.h"
+#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
+#include "module_hamilt_lcao/module_dftu/dftu.h"
+
+namespace elecstate
+{
+
+double ElecState::get_hartree_energy()
+{
+    return H_Hartree_pw::hartree_energy;
+}
+
+double ElecState::get_etot_efield()
+{
+    return Efield::etotefield;
+}
+
+double ElecState::get_etot_gatefield()
+{
+    return Gatefield::etotgatefield;
+}
+
+double ElecState::get_solvent_model_Ael()
+{
+    return GlobalC::solvent_model.cal_Ael(GlobalC::ucell, this->charge->nrxx, this->charge->nxyz);
+}
+
+double ElecState::get_solvent_model_Acav()
+{
+    return GlobalC::solvent_model.cal_Acav(GlobalC::ucell, this->charge->nxyz);
+}
+
+#ifdef __LCAO
+double ElecState::get_dftu_energy()
+{
+    return GlobalC::dftu.get_energy();
+}
+#endif
+
+#ifdef __DEEPKS
+double ElecState::get_deepks_E_delta()
+{
+    return GlobalC::ld.E_delta;
+}
+double ElecState::get_deepks_E_delta_band()
+{
+    return GlobalC::ld.e_delta_band;
+}
+#endif
+
+} // namespace elecstate

source/module_elecstate/elecstate_exx.cpp

@@ -0,0 +1,43 @@
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/global_fp.h"
+
+namespace elecstate
+{
+
+#ifdef __EXX
+#ifdef __LCAO
+/// @brief calculation if converged
+/// @date Peize Lin add 2016-12-03
+void ElecState::set_exx()
+{
+    ModuleBase::TITLE("energy", "set_exx");
+
+    auto exx_energy = []() -> double {
+        if ("lcao_in_pw" == GlobalV::BASIS_TYPE)
+        {
+            return GlobalC::exx_lip.get_exx_energy();
+        }
+        else if ("lcao" == GlobalV::BASIS_TYPE)
+        {
+            if (GlobalC::exx_info.info_ri.real_number)
+                return GlobalC::exx_lri_double.Eexx;
+            else
+                return std::real(GlobalC::exx_lri_complex.Eexx);
+        }
+        else
+        {
+            throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__)
+                                        + ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+        }
+    };
+    if (GlobalC::exx_info.info_global.cal_exx)
+    {
+        this->f_en.exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_energy();
+    }
+
+    return;
+}
+#endif //__LCAO
+#endif //__EXX
+
+}

source/module_elecstate/elecstate_getters.cpp

@@ -3,6 +3,7 @@
 #include "module_cell/unitcell.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/input.h"
+#include "module_hamilt_general/module_xc/xc_functional.h"
 
 namespace elecstate
 {
@@ -12,6 +13,16 @@ double get_ucell_omega()
     return GlobalC::ucell.omega;
 }
 
+double get_ucell_tpiba()
+{
+    return GlobalC::ucell.tpiba;
+}
+
+int get_xc_func_type()
+{
+    return XC_Functional::get_func_type();
+}
+
 std::string get_input_vdw_method()
 {
     return INPUT.vdw_method;

source/module_elecstate/elecstate_getters.h

@@ -8,6 +8,10 @@ namespace elecstate
 
 /// @brief get the value of GlobalC::ucell.omega
 double get_ucell_omega();
+/// @brief get the value of GlobalC::ucell.tpiba
+double get_ucell_tpiba();
+/// @brief get the value of XC_Functional::func_type
+int get_xc_func_type();
 /// @brief get the value of INPUT.vdw_method
 std::string get_input_vdw_method();
 /// @brief get the value of GlobalC::ucell.magnet.tot_magnetization
@@ -22,6 +26,7 @@ double get_ucell_tot_magnetization_nc_y();
 double get_ucell_tot_magnetization_nc_z();
 /// @brief get the type of KS_SOLVER
 std::string get_ks_solver_type();
+/// @brief get the value of GlobalC::solvent_model.cal_Ael
 
 } // namespace elecstate