Formatting files in /source/source_hamilt/module_xc, try to remove GlobalC::exx_info

source/Makefile.Objects

@@ -502,20 +502,20 @@ OBJS_SYMMETRY=symm_other.o\
 
 OBJS_XC=xc_functional.o\
     xc_functional_op.o\
-    xc_functional_vxc.o\
-    xc_functional_gradcorr.o\
-    xc_functional_wrapper_xc.o\
-    xc_functional_wrapper_gcxc.o\
-    xc_functional_libxc.o\
-    xc_functional_libxc_tools.o\
-    xc_functional_libxc_vxc.o\
-    xc_functional_libxc_wrapper_xc.o\
-    xc_functional_libxc_wrapper_gcxc.o\
-    xc_functional_libxc_wrapper_tauxc.o\
-    xc_funct_exch_lda.o\
-    xc_funct_corr_lda.o\
-    xc_funct_exch_gga.o\
-    xc_funct_corr_gga.o\
+    xc_pot.o\
+    xc_grad.o\
+    xc_lda_wrap.o\
+    xc_gga_wrap.o\
+    libxc_setup.o\
+    libxc_tools.o\
+    libxc_pot.o\
+    libxc_lda_wrap.o\
+    libxc_gga_wrap.o\
+    libxc_mgga_wrap.o\
+    xc_lda_exch.o\
+    xc_lda_corr.o\
+    xc_gga_exch.o\
+    xc_gga_corr.o\
     xc_funct_hcth.o\
     exx_info.o\
 

source/source_estate/module_pot/pot_xc.cpp

@@ -4,7 +4,7 @@
 #include "source_hamilt/module_xc/xc_functional.h"
 
 #ifdef USE_LIBXC
-#include "source_hamilt/module_xc/xc_functional_libxc.h"
+#include "source_hamilt/module_xc/libxc_abacus.h"
 #endif
 
 namespace elecstate

source/source_hamilt/module_surchem/test/CMakeLists.txt

@@ -30,28 +30,28 @@ AddTest(
   TARGET MODULE_HAMILT_surchem_cal_vcav
   LIBS parameter ${math_libs} planewave device base container 
   SOURCES cal_vcav_test.cpp  ../cal_vcav.cpp ../surchem.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp 
-  ../../module_xc/xc_functional_gradcorr.cpp ../../module_xc/xc_functional.cpp
-  ../../module_xc/xc_functional_wrapper_xc.cpp ../../module_xc/xc_functional_wrapper_gcxc.cpp
-  ../../module_xc/xc_functional_libxc.cpp
-  ../../module_xc/xc_functional_libxc_vxc.cpp
-  ../../module_xc/xc_functional_libxc_wrapper_xc.cpp
-  ../../module_xc/xc_functional_libxc_wrapper_gcxc.cpp
-  ../../module_xc/xc_functional_libxc_wrapper_tauxc.cpp
-  ../../module_xc/xc_funct_corr_gga.cpp ../../module_xc/xc_funct_corr_lda.cpp ../../module_xc/xc_funct_exch_gga.cpp
-  ../../module_xc/xc_funct_exch_lda.cpp ../../module_xc/xc_funct_hcth.cpp
+  ../../module_xc/xc_grad.cpp ../../module_xc/xc_functional.cpp
+  ../../module_xc/xc_lda_wrap.cpp ../../module_xc/xc_gga_wrap.cpp
+  ../../module_xc/libxc_setup.cpp
+  ../../module_xc/libxc_pot.cpp
+  ../../module_xc/libxc_lda_wrap.cpp
+  ../../module_xc/libxc_gga_wrap.cpp
+  ../../module_xc/libxc_mgga_wrap.cpp
+  ../../module_xc/xc_gga_corr.cpp ../../module_xc/xc_lda_corr.cpp ../../module_xc/xc_gga_exch.cpp
+  ../../module_xc/xc_lda_exch.cpp ../../module_xc/xc_hcth.cpp
 )
 
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_vel
   LIBS parameter ${math_libs} planewave device base container 
   SOURCES cal_vel_test.cpp  ../cal_vel.cpp ../surchem.cpp ../cal_epsilon.cpp ../minimize_cg.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp 
-  ../../module_xc/xc_functional_gradcorr.cpp ../../module_xc/xc_functional.cpp
-  ../../module_xc/xc_functional_wrapper_xc.cpp ../../module_xc/xc_functional_wrapper_gcxc.cpp
-  ../../module_xc/xc_functional_libxc.cpp
-  ../../module_xc/xc_functional_libxc_vxc.cpp
-  ../../module_xc/xc_functional_libxc_wrapper_xc.cpp
-  ../../module_xc/xc_functional_libxc_wrapper_gcxc.cpp
-  ../../module_xc/xc_functional_libxc_wrapper_tauxc.cpp  
-  ../../module_xc/xc_funct_corr_gga.cpp ../../module_xc/xc_funct_corr_lda.cpp ../../module_xc/xc_funct_exch_gga.cpp
-  ../../module_xc/xc_funct_exch_lda.cpp ../../module_xc/xc_funct_hcth.cpp
+  ../../module_xc/xc_grad.cpp ../../module_xc/xc_functional.cpp
+  ../../module_xc/xc_lda_wrap.cpp ../../module_xc/xc_gga_wrap.cpp
+  ../../module_xc/libxc_setup.cpp
+  ../../module_xc/libxc_pot.cpp
+  ../../module_xc/libxc_lda_wrap.cpp
+  ../../module_xc/libxc_gga_wrap.cpp
+  ../../module_xc/libxc_mgga_wrap.cpp  
+  ../../module_xc/xc_gga_corr.cpp ../../module_xc/xc_lda_corr.cpp ../../module_xc/xc_gga_exch.cpp
+  ../../module_xc/xc_lda_exch.cpp ../../module_xc/xc_hcth.cpp
 )

source/source_hamilt/module_xc/CMakeLists.txt

@@ -2,21 +2,21 @@ add_library(
     xc_
     OBJECT
     xc_functional.cpp
-    xc_functional_vxc.cpp
-    xc_functional_gradcorr.cpp
-    xc_functional_wrapper_xc.cpp
-    xc_functional_wrapper_gcxc.cpp
-    xc_funct_exch_lda.cpp
-    xc_funct_corr_lda.cpp
-    xc_funct_exch_gga.cpp
-    xc_funct_corr_gga.cpp
-    xc_funct_hcth.cpp
-    xc_functional_libxc.cpp
-    xc_functional_libxc_tools.cpp
-    xc_functional_libxc_vxc.cpp
-    xc_functional_libxc_wrapper_xc.cpp
-    xc_functional_libxc_wrapper_gcxc.cpp
-    xc_functional_libxc_wrapper_tauxc.cpp
+    xc_pot.cpp
+    xc_grad.cpp
+    xc_lda_wrap.cpp
+    xc_gga_wrap.cpp
+    xc_lda_exch.cpp
+    xc_lda_corr.cpp
+    xc_gga_exch.cpp
+    xc_gga_corr.cpp
+    xc_hcth.cpp
+    libxc_setup.cpp
+    libxc_tools.cpp
+    libxc_pot.cpp
+    libxc_lda_wrap.cpp
+    libxc_gga_wrap.cpp
+    libxc_mgga_wrap.cpp
     exx_info.cpp
 )
 

source/source_hamilt/module_xc/exx_info.h

@@ -1,106 +1,23 @@
 #ifndef EXX_INFO_H
 #define EXX_INFO_H
 
-#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
-
-#include <vector>
-#include <map>
-#include <string>
+#include "exx_info_global.h"
+#include "exx_info_lip.h"
+#include "exx_info_ri.h"
+#include "exx_info_opt_abfs.h"
 
 struct Exx_Info
 {
-    struct Exx_Info_Global
-    {
-        bool cal_exx = false;
-
-        std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
-
-		// Fock:
-		//		"alpha":		"0"
-		//		"singularity_correction":	"limits" / "spencer" / "revised_spencer" / "massidda" / "carrier"
-		//		"lambda":		"0.3"
-        //      "Rcut"
-		// Erfc:
-		//		"alpha":		"0"
-		//		"omega":		"0.11"
-		//		"singularity_correction":	"limits" / "spencer" / "revised_spencer"
-        //      "Rcut"
-
-        Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
-        double hybrid_alpha = 0.25;
-        double hse_omega = 0.11;
-        double mixing_beta_for_loop1 = 1.0;
-
-        bool separate_loop = true;
-        size_t hybrid_step = 1;
-    };
     Exx_Info_Global info_global;
-
-    struct Exx_Info_Lip
-    {
-        const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type;
-        const double& hse_omega;
-        double lambda = 0.3;
-
-        Exx_Info_Lip(const Exx_Info::Exx_Info_Global& info_global)
-            :ccp_type(info_global.ccp_type),
-            hse_omega(info_global.hse_omega) {}
-    };
     Exx_Info_Lip info_lip;
-
-    struct Exx_Info_RI
-    {
-        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param;
-
-        bool real_number = false;
-        bool coul_moment = false;
-        bool rotate_abfs = false;
-
-        double pca_threshold = 0;
-        std::vector<std::string> files_abfs;
-        std::vector<std::string> files_shrink_abfs;
-        double C_threshold = 0;
-        double V_threshold = 0;
-        double dm_threshold = 0;
-        double C_grad_threshold = 0;
-        double V_grad_threshold = 0;
-        double C_grad_R_threshold = 0;
-        double V_grad_R_threshold = 0;
-        double ccp_rmesh_times = 10;
-        bool exx_symmetry_realspace = true;
-        double kmesh_times = 4;
-        double Cs_inv_thr = -1;
-
-        double shrink_abfs_pca_thr = -1;
-        double shrink_LU_inv_thr = 1e-6;
-        double multip_moments_threshold = 1e-10;
-        double exx_cs_inv_thr = -1;
-
-        int abfs_Lmax = 0; // tmp
-
-        Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global)
-            : coulomb_param(info_global.coulomb_param)
-        {
-        }
-    };
     Exx_Info_RI info_ri;
-
-    struct Exx_Info_Opt_ABFs
-    {
-        int abfs_Lmax = 0;
-        double ecut_exx = 60;
-        double tolerence = 1E-12;
-        std::vector<std::string> files_jles;
-
-        double pca_threshold = 0;
-        std::vector<std::string> files_abfs;
-
-        double kmesh_times = 4;
-    };
     Exx_Info_Opt_ABFs info_opt_abfs;
 
-    Exx_Info() : info_lip(this->info_global), info_ri(this->info_global)
+    void sync_from_global()
     {
+        info_lip.ccp_type = info_global.ccp_type;
+        info_lip.hse_omega = info_global.hse_omega;
+        info_ri.coulomb_param = info_global.coulomb_param;
     }
 };
 
@@ -109,4 +26,4 @@ namespace GlobalC
     extern Exx_Info exx_info;
 }
 
-#endif
+#endif

source/source_hamilt/module_xc/exx_info_global.h

@@ -0,0 +1,37 @@
+#ifndef EXX_INFO_GLOBAL_H
+#define EXX_INFO_GLOBAL_H
+
+#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
+
+#include <vector>
+#include <map>
+#include <string>
+#include <cstddef>
+
+struct Exx_Info_Global
+{
+    bool cal_exx = false;
+
+    std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string, std::string>>> coulomb_param;
+
+    // Fock:
+    //      "alpha":        "0"
+    //      "singularity_correction":   "limits" / "spencer" / "revised_spencer" / "massidda" / "carrier"
+    //      "lambda":       "0.3"
+    //      "Rcut"
+    // Erfc:
+    //      "alpha":        "0"
+    //      "omega":        "0.11"
+    //      "singularity_correction":   "limits" / "spencer" / "revised_spencer"
+    //      "Rcut"
+
+    Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
+    double hybrid_alpha = 0.25;
+    double hse_omega = 0.11;
+    double mixing_beta_for_loop1 = 1.0;
+
+    bool separate_loop = true;
+    size_t hybrid_step = 1;
+};
+
+#endif

source/source_hamilt/module_xc/exx_info_lip.h

@@ -0,0 +1,13 @@
+#ifndef EXX_INFO_LIP_H
+#define EXX_INFO_LIP_H
+
+#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
+
+struct Exx_Info_Lip
+{
+    Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
+    double hse_omega = 0.11;
+    double lambda = 0.3;
+};
+
+#endif

source/source_hamilt/module_xc/exx_info_opt_abfs.h

@@ -0,0 +1,20 @@
+#ifndef EXX_INFO_OPT_ABFS_H
+#define EXX_INFO_OPT_ABFS_H
+
+#include <vector>
+#include <string>
+
+struct Exx_Info_Opt_ABFs
+{
+    int abfs_Lmax = 0;
+    double ecut_exx = 60;
+    double tolerence = 1E-12;
+    std::vector<std::string> files_jles;
+
+    double pca_threshold = 0;
+    std::vector<std::string> files_abfs;
+
+    double kmesh_times = 4;
+};
+
+#endif

source/source_hamilt/module_xc/exx_info_ri.h

@@ -0,0 +1,41 @@
+#ifndef EXX_INFO_RI_H
+#define EXX_INFO_RI_H
+
+#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
+
+#include <vector>
+#include <string>
+#include <map>
+
+struct Exx_Info_RI
+{
+    std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string, std::string>>> coulomb_param;
+
+    bool real_number = false;
+    bool coul_moment = false;
+    bool rotate_abfs = false;
+
+    double pca_threshold = 0;
+    std::vector<std::string> files_abfs;
+    std::vector<std::string> files_shrink_abfs;
+    double C_threshold = 0;
+    double V_threshold = 0;
+    double dm_threshold = 0;
+    double C_grad_threshold = 0;
+    double V_grad_threshold = 0;
+    double C_grad_R_threshold = 0;
+    double V_grad_R_threshold = 0;
+    double ccp_rmesh_times = 10;
+    bool exx_symmetry_realspace = true;
+    double kmesh_times = 4;
+    double Cs_inv_thr = -1;
+
+    double shrink_abfs_pca_thr = -1;
+    double shrink_LU_inv_thr = 1e-6;
+    double multip_moments_threshold = 1e-10;
+    double exx_cs_inv_thr = -1;
+
+    int abfs_Lmax = 0;
+};
+
+#endif