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.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

@@ -13,17 +13,17 @@ struct Exx_Info
     {
         bool cal_exx = false;
 
-        std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
+        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"
+        // 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"
+        // Erfc:
+        //      "alpha":        "0"
+        //      "omega":        "0.11"
+        //      "singularity_correction":   "limits" / "spencer" / "revised_spencer"
         //      "Rcut"
 
         Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
@@ -36,21 +36,32 @@ struct Exx_Info
     };
     Exx_Info_Global info_global;
 
+    // WARNING: Lifetime dependency
+    // Exx_Info_Lip and Exx_Info_RI hold const references to members of Exx_Info_Global.
+    // Their lifetimes MUST NOT exceed the Exx_Info_Global they were initialized from.
+    // Currently this is safe because Exx_Info owns both info_global and info_lip/info_ri,
+    // and GlobalC::exx_info is a global variable with program-lifetime scope.
+    // However, if Exx_Info is ever copied or moved, these references will become dangling.
+    // Do NOT add copy/move constructors to Exx_Info without addressing this.
     struct Exx_Info_Lip
     {
-        const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type;
-        const double& hse_omega;
+        const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type;  // reference to info_global.ccp_type
+        const double& hse_omega;                        // reference to info_global.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) {}
+            : 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;
+        // reference to info_global.coulomb_param
+        // Note: coulomb_param is populated AFTER Exx_Info construction (in input_conv.cpp),
+        // so this reference is valid but initially points to an empty map.
+        // The data is filled later into info_global, and this reference sees it via aliasing.
+        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;