Refactor: remove template for get_S (#5593)

Author: YuLiu98

source/module_esolver/esolver.cpp

@@ -191,7 +191,7 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
 		{
             if (PARAM.inp.calculation == "get_S")
             {
-                return new ESolver_GetS<double, double>();
+                ModuleBase::WARNING_QUIT("ESolver", "get_S is not implemented for gamma_only");
             }
             else
             {
@@ -202,7 +202,7 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
         {
             if (PARAM.inp.calculation == "get_S")
             {
-                return new ESolver_GetS<std::complex<double>, double>();
+                return new ESolver_GetS();
             }
             else
             {
@@ -213,7 +213,7 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
         {
             if (PARAM.inp.calculation == "get_S")
             {
-                return new ESolver_GetS<std::complex<double>, std::complex<double>>();
+                ModuleBase::WARNING_QUIT("ESolver", "get_S is not implemented for npsin=4");
             }
             else
             {

source/module_esolver/esolver_gets.cpp

@@ -12,20 +12,17 @@
 namespace ModuleESolver
 {
 
-template <typename TK, typename TR>
-ESolver_GetS<TK, TR>::ESolver_GetS()
+ESolver_GetS::ESolver_GetS()
 {
     this->classname = "ESolver_GetS";
     this->basisname = "LCAO";
 }
 
-template <typename TK, typename TR>
-ESolver_GetS<TK, TR>::~ESolver_GetS()
+ESolver_GetS::~ESolver_GetS()
 {
 }
 
-template <typename TK, typename TR>
-void ESolver_GetS<TK, TR>::before_all_runners(UnitCell& ucell, const Input_para& inp)
+void ESolver_GetS::before_all_runners(UnitCell& ucell, const Input_para& inp)
 {
     ModuleBase::TITLE("ESolver_GetS", "before_all_runners");
     ModuleBase::timer::tick("ESolver_GetS", "before_all_runners");
@@ -51,13 +48,13 @@ void ESolver_GetS<TK, TR>::before_all_runners(UnitCell& ucell, const Input_para&
     if (this->pelec == nullptr)
     {
         // TK stands for double and complex<double>?
-        this->pelec = new elecstate::ElecStateLCAO<TK>(&(this->chr), // use which parameter?
-                                                       &(this->kv),
-                                                       this->kv.get_nks(),
-                                                       &(this->GG), // mohan add 2024-04-01
-                                                       &(this->GK), // mohan add 2024-04-01
-                                                       this->pw_rho,
-                                                       this->pw_big);
+        this->pelec = new elecstate::ElecStateLCAO<std::complex<double>>(&(this->chr), // use which parameter?
+                                                                         &(this->kv),
+                                                                         this->kv.get_nks(),
+                                                                         &(this->GG), // mohan add 2024-04-01
+                                                                         &(this->GK), // mohan add 2024-04-01
+                                                                         this->pw_rho,
+                                                                         this->pw_big);
     }
 
     // 3) init LCAO basis
@@ -76,61 +73,13 @@ void ESolver_GetS<TK, TR>::before_all_runners(UnitCell& ucell, const Input_para&
     // 4) initialize the density matrix
     // DensityMatrix is allocated here, DMK is also initialized here
     // DMR is not initialized here, it will be constructed in each before_scf
-    dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin);
+    dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)
+        ->init_DM(&this->kv, &(this->pv), inp.nspin);
 
     ModuleBase::timer::tick("ESolver_GetS", "before_all_runners");
 }
 
-template <>
-void ESolver_GetS<double, double>::runner(UnitCell& ucell, const int istep)
-{
-    ModuleBase::TITLE("ESolver_GetS", "runner");
-    ModuleBase::WARNING_QUIT("ESolver_GetS<double, double>::runner", "not implemented");
-}
-
-template <>
-void ESolver_GetS<std::complex<double>, std::complex<double>>::runner(UnitCell& ucell, const int istep)
-{
-    ModuleBase::TITLE("ESolver_GetS", "runner");
-    ModuleBase::timer::tick("ESolver_GetS", "runner");
-
-    // (1) Find adjacent atoms for each atom.
-    double search_radius = -1.0;
-    search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running,
-                                            PARAM.inp.out_level,
-                                            orb_.get_rcutmax_Phi(),
-                                            ucell.infoNL.get_rcutmax_Beta(),
-                                            PARAM.globalv.gamma_only_local);
-
-    atom_arrange::search(PARAM.inp.search_pbc,
-                         GlobalV::ofs_running,
-                         GlobalC::GridD,
-                         ucell,
-                         search_radius,
-                         PARAM.inp.test_atom_input);
-
-    this->RA.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
-
-    if (this->p_hamilt == nullptr)
-    {
-        this->p_hamilt
-            = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(&this->pv,
-                                                                                 this->kv,
-                                                                                 *(two_center_bundle_.overlap_orb),
-                                                                                 orb_.cutoffs());
-        dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>*>(this->p_hamilt->ops)
-            ->contributeHR();
-    }
-
-    const std::string fn = PARAM.globalv.global_out_dir + "SR.csr";
-    std::cout << " The file is saved in " << fn << std::endl;
-    ModuleIO::output_SR(pv, GlobalC::GridD, this->p_hamilt, fn);
-
-    ModuleBase::timer::tick("ESolver_GetS", "runner");
-}
-
-template <>
-void ESolver_GetS<std::complex<double>, double>::runner(UnitCell& ucell, const int istep)
+void ESolver_GetS::runner(UnitCell& ucell, const int istep)
 {
     ModuleBase::TITLE("ESolver_GetS", "runner");
     ModuleBase::timer::tick("ESolver_GetS", "runner");
@@ -168,8 +117,4 @@ void ESolver_GetS<std::complex<double>, double>::runner(UnitCell& ucell, const i
     ModuleBase::timer::tick("ESolver_GetS", "runner");
 }
 
-template class ESolver_GetS<double, double>;
-template class ESolver_GetS<std::complex<double>, double>;
-template class ESolver_GetS<std::complex<double>, std::complex<double>>;
-
 } // namespace ModuleESolver

source/module_esolver/esolver_gets.h

@@ -11,8 +11,8 @@
 
 namespace ModuleESolver
 {
-template <typename TK, typename TR>
-class ESolver_GetS : public ESolver_KS<TK>
+
+class ESolver_GetS : public ESolver_KS<std::complex<double>>
 {
   public:
     ESolver_GetS();