move exx_lri_double from ESolver_KS_LCAO to Exx_LRI_Interface

Author: PeizeLin

source/module_esolver/esolver_ks_lcao.cpp

@@ -87,13 +87,11 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
     //  because some members like two_level_step are used outside if(cal_exx)
     if (GlobalC::exx_info.info_ri.real_number)
     {
-        this->exx_lri_double = std::make_shared<Exx_LRI<double>>(GlobalC::exx_info.info_ri);
-        this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(exx_lri_double);
+        this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(GlobalC::exx_info.info_ri);
     }
     else
     {
-        this->exx_lri_complex = std::make_shared<Exx_LRI<std::complex<double>>>(GlobalC::exx_info.info_ri);
-        this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(exx_lri_complex);
+        this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(GlobalC::exx_info.info_ri);
     }
 #endif
 }

source/module_esolver/esolver_ks_lcao.h

@@ -95,8 +95,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {
 #ifdef __EXX
     std::shared_ptr<Exx_LRI_Interface<TK, double>> exd = nullptr;
     std::shared_ptr<Exx_LRI_Interface<TK, std::complex<double>>> exc = nullptr;
-    std::shared_ptr<Exx_LRI<double>> exx_lri_double = nullptr;
-    std::shared_ptr<Exx_LRI<std::complex<double>>> exx_lri_complex = nullptr;
 #endif
 
     friend class LR::ESolver_LR<double, double>;

source/module_lr/esolver_lrtd_lcao.cpp

@@ -233,10 +233,10 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
     {
         // if the same kernel is calculated in the esolver_ks, move it
         std::string dft_functional = LR_Util::tolower(input.dft_functional);
-        if (ks_sol.exx_lri_double && std::is_same<T, double>::value && xc_kernel == dft_functional) {
-            this->move_exx_lri(ks_sol.exx_lri_double);
-        } else if (ks_sol.exx_lri_complex && std::is_same<T, std::complex<double>>::value && xc_kernel == dft_functional) {
-            this->move_exx_lri(ks_sol.exx_lri_complex);
+        if (ks_sol.exd && std::is_same<T, double>::value && xc_kernel == dft_functional) {
+            this->move_exx_lri(ks_sol.exd->exx_ptr);
+        } else if (ks_sol.exc && std::is_same<T, std::complex<double>>::value && xc_kernel == dft_functional) {
+            this->move_exx_lri(ks_sol.exc->exx_ptr);
         } else    // construct C, V from scratch
         {
             // set ccp_type according to the xc_kernel

source/module_ri/Exx_LRI.h

@@ -69,7 +69,7 @@ class Exx_LRI
 
 	void reset_Cs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs_in) { this->exx_lri.set_Cs(Cs_in, this->info.C_threshold); }
 	void reset_Vs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_in) { this->exx_lri.set_Vs(Vs_in, this->info.V_threshold); }
-	std::vector<std::vector<int>> get_abfs_nchis() const;
+	//std::vector<std::vector<int>> get_abfs_nchis() const;
 
 	std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> Hexxs;
 	double Eexx;

source/module_ri/Exx_LRI.hpp

@@ -323,6 +323,7 @@ void Exx_LRI<Tdata>::cal_exx_stress(const double& omega, const double& lat0)
 	ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress");
 }
 
+/*
 template<typename Tdata>
 std::vector<std::vector<int>> Exx_LRI<Tdata>::get_abfs_nchis() const
 {
@@ -336,5 +337,6 @@ std::vector<std::vector<int>> Exx_LRI<Tdata>::get_abfs_nchis() const
 	}
 	return abfs_nchis;
 }
+*/
 
 #endif

source/module_ri/Exx_LRI_interface.h

@@ -36,8 +36,10 @@ class Exx_LRI_Interface
     using TAC = std::pair<TA, TC>;
 
     /// @brief  Constructor for Exx_LRI_Interface
-    /// @param exx_ptr
-    Exx_LRI_Interface(std::shared_ptr<Exx_LRI<Tdata>> exx_ptr) : exx_ptr(exx_ptr) {}
+    Exx_LRI_Interface(const Exx_Info::Exx_Info_RI& info)
+    {
+        this->exx_ptr = std::make_shared<Exx_LRI<Tdata>>(info);
+    }
     Exx_LRI_Interface() = delete;
 
     /// read and write Hexxs using cereal
@@ -115,8 +117,9 @@ class Exx_LRI_Interface
     double etot_last_outer_loop = 0.0;
     elecstate::DensityMatrix<T, double>* dm_last_step;
 
-private:
     std::shared_ptr<Exx_LRI<Tdata>> exx_ptr;
+
+private:
     Mix_DMk_2D mix_DMk_2D;
 
     bool exx_spacegroup_symmetry = false;