Change contributeHR in deepks_lcao into template.

Author: ErjieWu

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp

@@ -149,85 +149,26 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::initialize_HR(const Grid_Driv
 }
 #endif
 
-template <>
-void DeePKS<OperatorLCAO<double, double>>::contributeHR()
-{
-    ModuleBase::TITLE("DeePKS", "contributeHR");
-#ifdef __DEEPKS
-    if (GlobalC::ld.get_hr_cal())
-    {
-        ModuleBase::timer::tick("DeePKS", "contributeHR");
-        const Parallel_Orbitals* pv = this->hsk->get_pv();
-        GlobalC::ld.cal_projected_DM<double>(this->DM, *this->ucell, *ptr_orb_, *(this->gd));
-        GlobalC::ld.cal_descriptor(this->ucell->nat);
-        GlobalC::ld.cal_gedm(this->ucell->nat);
-        // recalculate the H_V_delta
-        this->H_V_delta->set_zero();
-        this->calculate_HR();
-
-        GlobalC::ld.set_hr_cal(false);
-
-        ModuleBase::timer::tick("DeePKS", "contributeHR");
-    }
-    // save H_V_delta to hR
-    this->hR->add(*this->H_V_delta);
-#endif
-}
-
-template <>
-void DeePKS<OperatorLCAO<std::complex<double>, double>>::contributeHR()
-{
-#ifdef __DEEPKS
-    ModuleBase::TITLE("DeePKS", "contributeHR");
-    // if DM_K changed, HR of DeePKS need to refresh.
-    // the judgement is based on the status of HR in GlobalC::ld
-    // this operator should be informed that DM_K has changed and HR need to recalculate.
-    if (GlobalC::ld.get_hr_cal())
-    {
-        ModuleBase::timer::tick("DeePKS", "contributeHR");
-
-        GlobalC::ld.cal_projected_DM<std::complex<double>>(this->DM, *this->ucell, *ptr_orb_, *this->gd);
-        GlobalC::ld.cal_descriptor(this->ucell->nat);
-        // calculate dE/dD
-        GlobalC::ld.cal_gedm(this->ucell->nat);
-
-        // recalculate the H_V_delta
-        if (this->H_V_delta == nullptr)
-        {
-            this->H_V_delta = new hamilt::HContainer<double>(*this->hR);
-        }
-        this->H_V_delta->set_zero();
-        this->calculate_HR();
-
-        GlobalC::ld.set_hr_cal(false);
-
-        ModuleBase::timer::tick("DeePKS", "contributeHR");
-    }
-    // save H_V_delta to hR
-    this->hR->add(*this->H_V_delta);
-#endif
-}
-template <>
-void DeePKS<OperatorLCAO<std::complex<double>, std::complex<double>>>::contributeHR()
+template <typename TK, typename TR>
+void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::contributeHR()
 {
 #ifdef __DEEPKS
     ModuleBase::TITLE("DeePKS", "contributeHR");
-    // if DM_K changed, HR of DeePKS need to refresh.
+    // if DM changed, HR of DeePKS need to refresh.
     // the judgement is based on the status of HR in GlobalC::ld
-    // this operator should be informed that DM_K has changed and HR need to recalculate.
+    // this operator should be informed that DM has changed and HR need to recalculate.
     if (GlobalC::ld.get_hr_cal())
     {
         ModuleBase::timer::tick("DeePKS", "contributeHR");
 
-        GlobalC::ld.cal_projected_DM<std::complex<double>>(this->DM, *this->ucell, *ptr_orb_, *this->gd);
+        GlobalC::ld.cal_projected_DM<TK>(this->DM, *this->ucell, *ptr_orb_, *(this->gd));
         GlobalC::ld.cal_descriptor(this->ucell->nat);
-        // calculate dE/dD
         GlobalC::ld.cal_gedm(this->ucell->nat);
 
         // recalculate the H_V_delta
         if (this->H_V_delta == nullptr)
         {
-            this->H_V_delta = new hamilt::HContainer<std::complex<double>>(*this->hR);
+            this->H_V_delta = new hamilt::HContainer<TR>(*this->hR);
         }
         this->H_V_delta->set_zero();
         this->calculate_HR();
@@ -238,7 +179,6 @@ void DeePKS<OperatorLCAO<std::complex<double>, std::complex<double>>>::contribut
     }
     // save H_V_delta to hR
     this->hR->add(*this->H_V_delta);
-
 #endif
 }
 
@@ -537,9 +477,7 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::contributeHk(int ik)
 #endif
 
 template class DeePKS<OperatorLCAO<double, double>>;
-
 template class DeePKS<OperatorLCAO<std::complex<double>, double>>;
-
 template class DeePKS<OperatorLCAO<std::complex<double>, std::complex<double>>>;
 
 } // namespace hamilt

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h

@@ -5,6 +5,7 @@
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/module_dm/density_matrix.h"
 #include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
+#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
 #include "operator_lcao.h"
 
 namespace hamilt
@@ -57,6 +58,8 @@ class DeePKS<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
   private:
     elecstate::DensityMatrix<TK, double>* DM;
 
+    LCAO_Deepks* ld = nullptr;
+
     const UnitCell* ucell = nullptr;
 
     const Grid_Driver* gd = nullptr;

source/module_hamilt_lcao/module_deepks/deepks_force.cpp

@@ -4,7 +4,7 @@
 // which is defind as sum_mu,nu rho_mu,nu d/dX (<chi_mu|alpha>V(D)<alpha|chi_nu>)
 
 // There are 2 subroutines in this file:
-// 1. cal_f_delta_gamma, which is used for gamma point calculation
+// 1. cal_f_delta, which calculates F_delta
 // 2. check_f_delta, which prints F_delta into F_delta.dat for checking
 
 #ifdef __DEEPKS