add esolver_gets

Author: YuLiu98

source/module_esolver/esolver.cpp

@@ -5,9 +5,10 @@
 #include "module_base/module_device/device.h"
 #include "module_parameter/parameter.h"
 #ifdef __LCAO
-#include "esolver_ks_lcaopw.h"
+#include "esolver_gets.h"
 #include "esolver_ks_lcao.h"
 #include "esolver_ks_lcao_tddft.h"
+#include "esolver_ks_lcaopw.h"
 #include "module_lr/esolver_lrtd_lcao.h"
 extern "C"
 {
@@ -188,18 +189,39 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
 	{
 		if (PARAM.globalv.gamma_only_local)
 		{
-			return new ESolver_KS_LCAO<double, double>();
-		}
-		else if (PARAM.inp.nspin < 4)
-		{
-			return new ESolver_KS_LCAO<std::complex<double>, double>();
-		}
-		else
-		{
-			return new ESolver_KS_LCAO<std::complex<double>, std::complex<double>>();
-		}
-	}
-	else if (esolver_type == "ksdft_lcao_tddft")
+            if (PARAM.inp.calculation == "get_S")
+            {
+                return new ESolver_GetS<double, double>();
+            }
+            else
+            {
+                return new ESolver_KS_LCAO<double, double>();
+            }
+        }
+        else if (PARAM.inp.nspin < 4)
+        {
+            if (PARAM.inp.calculation == "get_S")
+            {
+                return new ESolver_GetS<std::complex<double>, double>();
+            }
+            else
+            {
+                return new ESolver_KS_LCAO<std::complex<double>, double>();
+            }
+        }
+        else
+        {
+            if (PARAM.inp.calculation == "get_S")
+            {
+                return new ESolver_GetS<std::complex<double>, std::complex<double>>();
+            }
+            else
+            {
+                return new ESolver_KS_LCAO<std::complex<double>, std::complex<double>>();
+            }
+        }
+    }
+    else if (esolver_type == "ksdft_lcao_tddft")
 	{
 		return new ESolver_KS_LCAO_TDDFT();
     }

source/module_esolver/esolver_gets.cpp

@@ -122,6 +122,10 @@ void ESolver_GetS<std::complex<double>, std::complex<double>>::runner(const int
             ->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");
 }
 
@@ -157,22 +161,15 @@ void ESolver_GetS<std::complex<double>, double>::runner(const int istep, UnitCel
         dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR();
     }
 
-    ModuleBase::timer::tick("ESolver_GetS", "runner");
-}
-
-template <typename TK, typename TR>
-void ESolver_GetS<TK, TR>::after_all_runners()
-{
-    ModuleBase::TITLE("ESolver_GetS", "after_all_runners");
-    ModuleBase::timer::tick("ESolver_GetS", "after_all_runners");
-
     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", "after_all_runners");
+    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

@@ -4,6 +4,8 @@
 #include "module_basis/module_nao/two_center_bundle.h"
 #include "module_cell/unitcell.h"
 #include "module_esolver/esolver_ks.h"
+#include "module_hamilt_lcao/module_gint/gint_gamma.h"
+#include "module_hamilt_lcao/module_gint/gint_k.h"
 
 #include <memory>
 
@@ -18,17 +20,32 @@ class ESolver_GetS : public ESolver_KS<TK>
 
     void before_all_runners(const Input_para& inp, UnitCell& ucell) override;
 
-    void after_all_runners() override;
+    void after_all_runners() {};
 
     void runner(const int istep, UnitCell& ucell) override;
 
+    //! calculate total energy of a given system
+    double cal_energy() {};
+
+    //! calcualte forces for the atoms in the given cell
+    void cal_force(ModuleBase::matrix& force) {};
+
+    //! calcualte stress of given cell
+    void cal_stress(ModuleBase::matrix& stress) {};
+
   protected:
     // we will get rid of this class soon, don't use it, mohan 2024-03-28
     Record_adj RA;
 
     // 2d block - cyclic distribution info
     Parallel_Orbitals pv;
 
+    // used for k-dependent grid integration.
+    Gint_k GK;
+
+    // used for gamma only algorithms.
+    Gint_Gamma GG;
+
     TwoCenterBundle two_center_bundle_;
 
     //   // temporary introduced during removing GlobalC::ORB