Refactor: remove useless functions in esolver

Author: YuLiu98

source/module_esolver/esolver.cpp

@@ -23,11 +23,6 @@ extern "C"
 namespace ModuleESolver
 {
 
-void ESolver::printname()
-{
-	std::cout << classname << std::endl;
-}
-
 std::string determine_type()
 {
     std::string esolver_type = "none";

source/module_esolver/esolver.h

@@ -41,23 +41,6 @@ class ESolver
     //! calcualte stress of given cell
     virtual void cal_stress(ModuleBase::matrix& stress) = 0;
 
-
-    // Print current classname.
-    void printname();
-
-    // temporarily
-    // get iterstep used in current scf
-    virtual int get_niter()
-    {
-        return 0;
-    }
-
-    // get maxniter used in current scf
-    virtual int get_maxniter()
-    {
-        return 0;
-    }
-
     bool conv_esolver = true; // whether esolver is converged
 
     std::string classname;

source/module_esolver/esolver_fp.cpp

@@ -260,6 +260,14 @@ void ESolver_FP::after_scf(const int istep)
                 PARAM.inp.out_elf[1]);
         }
     }
+
+#ifdef __RAPIDJSON
+    // add Json of efermi energy converge
+    Json::add_output_efermi_converge(this->pelec->eferm.ef * ModuleBase::Ry_to_eV, this->conv_esolver);
+    // add nkstot,nkstot_ibz to output json
+    int Jnkstot = this->pelec->klist->get_nkstot();
+    Json::add_nkstot(Jnkstot);
+#endif //__RAPIDJSON
 }
 
 void ESolver_FP::init_after_vc(const Input_para& inp, UnitCell& cell)

source/module_esolver/esolver_ks.cpp

@@ -626,7 +626,7 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
         {
             dkin = p_chgmix->get_dkin(pelec->charge, PARAM.inp.nelec);
         }
-        this->print_iter(iter, drho, dkin, duration, diag_ethr);
+        this->pelec->print_etot(this->conv_esolver, iter, drho, dkin, duration, PARAM.inp.printe, diag_ethr);
 
         // 12) Json, need to be moved to somewhere else
 #ifdef __RAPIDJSON
@@ -653,23 +653,12 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
         }
     } // end scf iterations
     std::cout << " >> Leave SCF iteration.\n * * * * * *" << std::endl;
-#ifdef __RAPIDJSON
-    // 14) add Json of efermi energy converge
-    Json::add_output_efermi_converge(this->pelec->eferm.ef * ModuleBase::Ry_to_eV, this->conv_esolver);
-#endif //__RAPIDJSON
 
     // 15) after scf
     ModuleBase::timer::tick(this->classname, "after_scf");
     this->after_scf(istep);
     ModuleBase::timer::tick(this->classname, "after_scf");
 
-    // 16) Json again
-#ifdef __RAPIDJSON
-    // add nkstot,nkstot_ibz to output json
-    int Jnkstot = this->pelec->klist->get_nkstot();
-    Json::add_nkstot(Jnkstot);
-#endif //__RAPIDJSON
-
     ModuleBase::timer::tick(this->classname, "runner");
     return;
 };
@@ -703,40 +692,6 @@ void ESolver_KS<T, Device>::after_scf(const int istep)
     }
 }
 
-//------------------------------------------------------------------------------
-//! the 8th function of ESolver_KS: print_iter
-//! mohan add 2024-05-12
-//------------------------------------------------------------------------------
-template <typename T, typename Device>
-void ESolver_KS<T, Device>::print_iter(const int iter,
-                                       const double drho,
-                                       const double dkin,
-                                       const double duration,
-                                       const double ethr)
-{
-    this->pelec->print_etot(this->conv_esolver, iter, drho, dkin, duration, PARAM.inp.printe, ethr);
-}
-
-//------------------------------------------------------------------------------
-//! the 10th function of ESolver_KS: getnieter
-//! mohan add 2024-05-12
-//------------------------------------------------------------------------------
-template <typename T, typename Device>
-int ESolver_KS<T, Device>::get_niter()
-{
-    return this->niter;
-}
-
-//------------------------------------------------------------------------------
-//! the 11th function of ESolver_KS: get_maxniter
-//! tqzhao add 2024-05-15
-//------------------------------------------------------------------------------
-template <typename T, typename Device>
-int ESolver_KS<T, Device>::get_maxniter()
-{
-    return this->maxniter;
-}
-
 //------------------------------------------------------------------------------
 //! the 16th-20th functions of ESolver_KS
 //! mohan add 2024-05-12

source/module_esolver/esolver_ks.h

@@ -50,12 +50,6 @@ class ESolver_KS : public ESolver_FP
 		// calculate electron states from a specific Hamiltonian
 		virtual void hamilt2estates(const double ethr){};
 
-		// get current step of Ionic simulation
-		virtual int get_niter() override;
-
-		// get maxniter used in current scf
-		virtual int get_maxniter() override;
-
       protected:
         //! Something to do before SCF iterations.
 		virtual void before_scf(const int istep) {};
@@ -72,19 +66,7 @@ class ESolver_KS : public ESolver_FP
         //! <Temporary> It should be replaced by a function in Hamilt Class
 		virtual void update_pot(const int istep, const int iter) {};
 
-    protected:
-        // Print inforamtion in each iter
-		// G1    -3.435545e+03  0.000000e+00   3.607e-01  2.862e-01
-		// for metaGGA
-		// ITER   ETOT(eV)       EDIFF(eV)      DRHO       DKIN       TIME(s) 
-		// G1    -3.435545e+03  0.000000e+00   3.607e-01  3.522e-01  2.862e-01
-		void print_iter(
-				const int iter, 
-				const double drho, 
-				const double dkin, 
-				const double duration, 
-				const double ethr);
-
+      protected:
         //! Hamiltonian
 		hamilt::Hamilt<T, Device>* p_hamilt = nullptr;
 

source/module_esolver/esolver_of.h

@@ -33,11 +33,6 @@ class ESolver_OF : public ESolver_FP
 
     virtual void cal_stress(ModuleBase::matrix& stress) override;
 
-    virtual int get_niter() override
-    {
-        return this->iter_;
-    }
-
   private:
     // ======================= variables ==========================
     // ---------- the kinetic energy density functionals ----------