merge to abacus-v3.8.0 and add scaling_factor in libxc_cpp files

Author: JGHan7

source/module_hamilt_general/module_xc/xc_functional.cpp

@@ -220,7 +220,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
     }
     else if( xc_func == "CWP22")
     {   
-        // BLYP_XC_lr = -BLYP_XC_sr + BLYP_XC, the realization of it is in v_xc_libxc() function, xc_functional_libxc_vxc.cpp & xc_functional_libxc_tools.cpp
+        // BLYP_XC_lr = -BLYP_XC_sr + BLYP_XC, the realization of it is in v_xc_libxc() function, xc_functional_libxc_vxc.cpp
         func_id.push_back(XC_GGA_X_ITYH);   // short-range of B88_X, id=529
         func_id.push_back(XC_GGA_C_LYPR);   // short-range of LYP_C, id=624
         func_id.push_back(XC_GGA_X_B88);    // complete B88_X, id=106
@@ -231,7 +231,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
         // scaling_factor_xc.push_back(-1.0);
         // scaling_factor_xc.push_back(1.0);
         // scaling_factor_xc.push_back(1.0);
-        
+
         //
         scaling_factor_xc[XC_GGA_X_ITYH] = -1.0;
         scaling_factor_xc[XC_GGA_C_LYPR] = -1.0;

source/module_hamilt_general/module_xc/xc_functional_libxc.h

@@ -38,7 +38,8 @@ namespace XC_Functional_Libxc
 		const int &nrxx, // number of real-space grid
 		const double &omega, // volume of cell
 		const double tpiba,
-		const Charge* const chr); // charge density
+		const Charge* const chr, // charge density
+		const std::map<xc_func_type, double>* scaling_factor = nullptr); // added by jghan, 2024-10-10
 
 	// for mGGA functional
 	extern std::tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> v_xc_meta(

source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp

@@ -18,7 +18,8 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc(		/
         const int &nrxx, // number of real-space grid
         const double &omega, // volume of cell
         const double tpiba,
-        const Charge* const chr)
+        const Charge* const chr,
+        const std::map<xc_func_type, double>* scaling_factor)
 {
     ModuleBase::TITLE("XC_Functional_Libxc","v_xc_libxc");
     ModuleBase::timer::tick("XC_Functional_Libxc","v_xc_libxc");
@@ -109,14 +110,24 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional_Libxc::v_xc_libxc(		/
                 break;
         }
 
-        etxc += XC_Functional_Libxc::convert_etxc(nspin, nrxx, sgn, rho, exc);
+        // added by jghan, 2024-10-10
+        double factor = 1.0;
+        if( scaling_factor == nullptr ) ;
+        else
+        {
+            auto pair_factor = scaling_factor->find(func);
+            if( pair_factor != scaling_factor->end() ) factor = pair_factor->second;
+        }
+
+        // time factor is added by jghan, 2024-10-10
+        etxc += XC_Functional_Libxc::convert_etxc(nspin, nrxx, sgn, rho, exc) * factor;
         const std::pair<double,ModuleBase::matrix> vtxc_v = XC_Functional_Libxc::convert_vtxc_v(
             func, nspin, nrxx,
             sgn, rho, gdr,
             vrho, vsigma,
             tpiba, chr);
-        vtxc += std::get<0>(vtxc_v);
-        v += std::get<1>(vtxc_v);
+        vtxc += std::get<0>(vtxc_v) * factor;
+        v += std::get<1>(vtxc_v) * factor;
     } // end for( xc_func_type &func : funcs )
 
     if(4==PARAM.inp.nspin)

source/module_hamilt_general/module_xc/xc_functional_vxc.cpp

@@ -25,7 +25,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc(
     if(use_libxc)
     {
 #ifdef USE_LIBXC
-        return XC_Functional_Libxc::v_xc_libxc(XC_Functional::get_func_id(), nrxx, ucell->omega, ucell->tpiba, chr);
+        return XC_Functional_Libxc::v_xc_libxc(XC_Functional::get_func_id(), nrxx, ucell->omega, ucell->tpiba, chr, &(this->scaling_factor_xc));
 #else
         ModuleBase::WARNING_QUIT("v_xc","compile with LIBXC");
 #endif