Test: add unit test for potential_new.cpp

source/Makefile.Objects

@@ -162,6 +162,7 @@ OBJS_ELECSTAT=elecstate.o\
     efield.o\
     gatefield.o\
     potential_new.o\
+    potential_types.o\
     pot_local.o\
     H_Hartree_pw.o\
     H_TDDFT_pw.o\

source/module_elecstate/CMakeLists.txt

@@ -13,6 +13,7 @@ list(APPEND objects
     potentials/pot_xc.cpp
     potentials/pot_local.cpp
     potentials/potential_new.cpp
+    potentials/potential_types.cpp
     potentials/write_pot.cpp
     module_charge/charge.cpp
     module_charge/charge_broyden.cpp

source/module_elecstate/elecstate_getters.h

@@ -2,6 +2,7 @@
 #define ELECSTATE_GETTERS_H
 
 #include <string>
+
 // Description: Getters for elecstate module
 namespace elecstate
 {
@@ -26,7 +27,6 @@ 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
 

source/module_elecstate/potentials/H_Hartree_pw.cpp

@@ -98,4 +98,17 @@ ModuleBase::matrix H_Hartree_pw::v_hartree(const UnitCell &cell,
     return v;
 } // end subroutine v_h
 
+PotHartree::PotHartree(const ModulePW::PW_Basis* rho_basis_in)
+{
+    this->rho_basis_ = rho_basis_in;
+    this->dynamic_mode = true;
+    this->fixed_mode = false;
+}
+
+void PotHartree::cal_v_eff(const Charge* chg, const UnitCell* ucell, ModuleBase::matrix& v_eff)
+{
+    v_eff += H_Hartree_pw::v_hartree(*ucell, const_cast<ModulePW::PW_Basis*>(this->rho_basis_), v_eff.nr, chg->rho);
+    return;
+}
+
 } // namespace elecstate

source/module_elecstate/potentials/H_Hartree_pw.h

@@ -57,19 +57,9 @@ namespace elecstate
 class PotHartree : public PotBase
 {
   public:
-    PotHartree(const ModulePW::PW_Basis *rho_basis_in)
-    {
-        this->rho_basis_ = rho_basis_in;
-        this->dynamic_mode = true;
-        this->fixed_mode = false;
-    }
-
-    void cal_v_eff(const Charge *chg, const UnitCell *ucell, ModuleBase::matrix &v_eff) override
-    {
-        v_eff
-            += H_Hartree_pw::v_hartree(*ucell, const_cast<ModulePW::PW_Basis *>(this->rho_basis_), v_eff.nr, chg->rho);
-        return;
-    }
+    PotHartree(const ModulePW::PW_Basis* rho_basis_in);
+
+    void cal_v_eff(const Charge* chg, const UnitCell* ucell, ModuleBase::matrix& v_eff);
 };
 
 } // namespace elecstate

source/module_elecstate/potentials/potential_new.cpp

@@ -7,17 +7,9 @@
 #include "module_base/tool_quit.h"
 #include "module_base/tool_title.h"
 
-#include <map>
+#include "module_elecstate/elecstate_getters.h"
 
-#include "H_Hartree_pw.h"
-#include "efield.h"
-#include "gatefield.h"
-#include "pot_local.h"
-#include "pot_surchem.hpp"
-#include "pot_xc.h"
-#ifdef __LCAO
-#include "H_TDDFT_pw.h"
-#endif
+#include <map>
 
 namespace elecstate
 {
@@ -82,51 +74,11 @@ void Potential::pot_register(std::vector<std::string>& components_list)
     //---------------------------
     // mapping for register
     //---------------------------
-    std::map<string, int> pot_register_map
-        = {
-            {"local", 1}, 
-            {"hartree", 2}, 
-            {"xc", 3}, 
-            {"surchem", 4}, 
-            {"efield", 5}, 
-            {"gatefield", 6},
-            {"tddft", 7}
-        };
     for (auto comp: components_list)
     {
-        PotBase* tmp = nullptr;
-        int key = pot_register_map[comp];
-        switch (key)
-        {
-        case 1: //"local"
-            tmp = new PotLocal(this->vloc_, this->structure_factors_, this->rho_basis_);
-            break;
-        case 2: //"hartree"
-            tmp = new PotHartree(this->rho_basis_);
-            break;
-        case 3: //"xc"
-            tmp = new PotXC(this->rho_basis_, this->etxc_, this->vtxc_, &(this->vofk_effective));
-            break;
-        case 4: //"surchem"
-            tmp = new PotSurChem(this->rho_basis_, this->v_effective_fixed.data(), &GlobalC::solvent_model);
-            break;
-        case 5: //"efield"
-            tmp = new PotEfield(this->rho_basis_, this->ucell_, GlobalV::DIP_COR_FLAG);
-            break;
-        case 6: //"gatefield"
-            tmp = new PotGate(this->rho_basis_, this->ucell_);
-            break;
-#ifdef __LCAO
-        case 7: //tddft
-            tmp = new H_TDDFT_pw(this->rho_basis_, this->ucell_);
-            break;
-#endif
-        default:
-            ModuleBase::WARNING_QUIT("Potential::Init", "Please input correct component of potential!");
-            break;
-        }
+        PotBase* tmp = this->get_pot_type(comp);
         this->components.push_back(tmp);
-//        GlobalV::ofs_running << "Successful completion of Potential's registration : " << comp << std::endl;
+        //        GlobalV::ofs_running << "Successful completion of Potential's registration : " << comp << std::endl;
     }
 
     // after register, reset fixed_done to false
@@ -148,7 +100,7 @@ void Potential::allocate()
     this->v_effective.create(GlobalV::NSPIN, nrxx);
     ModuleBase::Memory::record("Pot::veff", sizeof(double) * GlobalV::NSPIN * nrxx);
 
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5)
     {
         this->vofk_effective.create(GlobalV::NSPIN, nrxx);
         ModuleBase::Memory::record("Pot::vofk", sizeof(double) * GlobalV::NSPIN * nrxx);

source/module_elecstate/potentials/potential_new.h

@@ -63,6 +63,8 @@ class Potential : public PotBase
     // interface for SCF-converged, etxc vtxc for Energy, vnew for force_scc
     void get_vnew(const Charge* chg, ModuleBase::matrix& vnew);
 
+    PotBase* get_pot_type(const std::string& pot_type);
+
     // interfaces to get values
     ModuleBase::matrix& get_effective_v()
     {

source/module_elecstate/potentials/potential_types.cpp

@@ -0,0 +1,61 @@
+#include "H_Hartree_pw.h"
+#include "efield.h"
+#include "gatefield.h"
+#include "module_base/global_function.h"
+#include "module_base/global_variable.h"
+#include "module_base/memory.h"
+#include "module_base/timer.h"
+#include "module_base/tool_quit.h"
+#include "module_base/tool_title.h"
+#include "pot_local.h"
+#include "pot_surchem.hpp"
+#include "pot_xc.h"
+#include "potential_new.h"
+#ifdef __LCAO
+#include "H_TDDFT_pw.h"
+#endif
+
+namespace elecstate
+{
+
+PotBase* Potential::get_pot_type(const std::string& pot_type)
+{
+    ModuleBase::TITLE("Potential", "get_pot_type");
+    if (pot_type == "local")
+    {
+        return new PotLocal(this->vloc_, this->structure_factors_, this->rho_basis_);
+    }
+    else if (pot_type == "hartree")
+    {
+        return new PotHartree(this->rho_basis_);
+    }
+    else if (pot_type == "xc")
+    {
+        return new PotXC(this->rho_basis_, this->etxc_, this->vtxc_, &(this->vofk_effective));
+    }
+    else if (pot_type == "surchem")
+    {
+        return new PotSurChem(this->rho_basis_, this->v_effective_fixed.data(), &GlobalC::solvent_model);
+    }
+    else if (pot_type == "efield")
+    {
+        return new PotEfield(this->rho_basis_, this->ucell_, GlobalV::DIP_COR_FLAG);
+    }
+    else if (pot_type == "gatefield")
+    {
+        return new PotGate(this->rho_basis_, this->ucell_);
+    }
+#ifdef __LCAO
+    else if (pot_type == "tddft")
+    {
+        return new H_TDDFT_pw(this->rho_basis_, this->ucell_);
+    }
+#endif
+    else
+    {
+        ModuleBase::WARNING_QUIT("Potential::get_pot_type", "Please input correct component of potential!");
+        __builtin_unreachable();
+    }
+}
+
+} // namespace elecstate

source/module_elecstate/test/CMakeLists.txt

@@ -43,11 +43,6 @@ AddTest(
   SOURCES elecstate_base_test.cpp ../elecstate.cpp ../occupy.cpp ../../module_psi/psi.cpp
 )
 
-AddTest(
-  TARGET potentials_base
-  SOURCES potentials_base_test.cpp
-)
-
 AddTest(
   TARGET elecstate_pw
   LIBS ${math_libs} base device
@@ -73,3 +68,14 @@ AddTest(
   LIBS ${math_libs} base device
   SOURCES elecstate_energy_test.cpp ../elecstate_energy.cpp ../fp_energy.cpp
 )
+
+AddTest(
+  TARGET potentials_base
+  SOURCES potentials_base_test.cpp
+)
+
+AddTest(
+  TARGET potentials_new
+  LIBS ${math_libs} base device
+  SOURCES potential_new_test.cpp ../potentials/potential_new.cpp
+)