Refactor: add namespace XC_Functional_Libxc

source/Makefile.Objects

@@ -456,7 +456,12 @@ OBJS_XC=xc_functional.o\
     xc_functional_gradcorr.o\
     xc_functional_wrapper_xc.o\
     xc_functional_wrapper_gcxc.o\
-    xc_functional_wrapper_tauxc.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\

source/module_base/global_variable.cpp

@@ -21,7 +21,6 @@ namespace GlobalV
 int NBANDS = 0;
 int NLOCAL = 0;        // total number of local basis.
 
-int NSPIN = 1;       // LDA
 double nupdown = 0.0;
 
 bool use_uspp = false;

source/module_base/global_variable.h

@@ -20,8 +20,6 @@ namespace GlobalV
 extern int NBANDS;
 extern int NLOCAL;        // 1.1 // mohan add 2009-05-29
 
-
-extern int NSPIN;       // 7
 extern double nupdown;
 extern bool use_uspp;
 

source/module_elecstate/potentials/pot_xc.cpp

@@ -3,6 +3,10 @@
 #include "module_base/timer.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 
+#ifdef USE_LIBXC
+#include "module_hamilt_general/module_xc/xc_functional_libxc.h"
+#endif
+
 namespace elecstate
 {
 
@@ -20,7 +24,7 @@ void PotXC::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, Module
     {
 #ifdef USE_LIBXC
         const std::tuple<double, double, ModuleBase::matrix, ModuleBase::matrix> etxc_vtxc_v
-            = XC_Functional::v_xc_meta(nrxx_current, ucell->omega, ucell->tpiba, chg);
+            = XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), nrxx_current, ucell->omega, ucell->tpiba, chg);
         *(this->etxc_) = std::get<0>(etxc_vtxc_v);
         *(this->vtxc_) = std::get<1>(etxc_vtxc_v);
         v_eff += std::get<2>(etxc_vtxc_v);

source/module_hamilt_general/module_surchem/test/CMakeLists.txt

@@ -33,7 +33,11 @@ AddTest(
   SOURCES cal_vcav_test.cpp  ../cal_vcav.cpp ../surchem.cpp ../../../module_hamilt_pw/hamilt_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_wrapper_tauxc.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
 )
@@ -44,7 +48,11 @@ AddTest(
   SOURCES cal_vel_test.cpp  ../cal_vel.cpp ../surchem.cpp ../cal_epsilon.cpp ../minimize_cg.cpp ../../../module_hamilt_pw/hamilt_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_wrapper_tauxc.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
 )

source/module_hamilt_general/module_xc/CMakeLists.txt

@@ -6,12 +6,17 @@ add_library(
     xc_functional_gradcorr.cpp
     xc_functional_wrapper_xc.cpp
     xc_functional_wrapper_gcxc.cpp
-    xc_functional_wrapper_tauxc.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
 )
 
 if(ENABLE_COVERAGE)

source/module_hamilt_general/module_xc/test/CMakeLists.txt

@@ -4,19 +4,21 @@ AddTest(
   TARGET XCTest_PBE
   LIBS parameter MPI::MPI_CXX Libxc::xc  # required by global.h; for details, `remove_definitions(-D__MPI)`.
   SOURCES test_xc.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
+  ../xc_functional_libxc_wrapper_gcxc.cpp ../xc_functional_libxc.cpp
 )
 
 AddTest(
   TARGET XCTest_HSE
   LIBS parameter MPI::MPI_CXX Libxc::xc  # required by global.h; for details, `remove_definitions(-D__MPI)`.
-  SOURCES test_xc1.cpp ../xc_functional.cpp
+  SOURCES test_xc1.cpp ../xc_functional.cpp ../xc_functional_libxc.cpp
 )
 
 
 AddTest(
   TARGET XCTest_PZ_SPN
   LIBS parameter MPI::MPI_CXX Libxc::xc  # required by global.h; for details, `remove_definitions(-D__MPI)`.
   SOURCES test_xc2.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
+  ../xc_functional_libxc_wrapper_gcxc.cpp ../xc_functional_libxc_wrapper_xc.cpp ../xc_functional_libxc.cpp
 )
 
 
@@ -25,7 +27,10 @@ AddTest(
   LIBS parameter MPI::MPI_CXX Libxc::xc ${math_libs} psi device container 
   SOURCES test_xc3.cpp ../xc_functional_gradcorr.cpp ../xc_functional.cpp
     ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp
-    ../xc_functional_wrapper_tauxc.cpp
+    ../xc_functional_libxc.cpp
+    ../xc_functional_libxc_wrapper_xc.cpp
+    ../xc_functional_libxc_wrapper_gcxc.cpp
+    ../xc_functional_libxc_wrapper_tauxc.cpp
     ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp
     ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
     ../../../module_base/matrix.cpp
@@ -38,7 +43,11 @@ AddTest(
   TARGET XCTest_SCAN
   LIBS parameter MPI::MPI_CXX Libxc::xc 
   SOURCES test_xc4.cpp ../xc_functional.cpp ../xc_functional_wrapper_xc.cpp
-    ../xc_functional_wrapper_gcxc.cpp ../xc_functional_wrapper_tauxc.cpp
+    ../xc_functional_wrapper_gcxc.cpp
+    ../xc_functional_libxc.cpp
+    ../xc_functional_libxc_wrapper_xc.cpp
+    ../xc_functional_libxc_wrapper_gcxc.cpp
+    ../xc_functional_libxc_wrapper_tauxc.cpp
     ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp 
     ../xc_funct_exch_gga.cpp ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp 
 )
@@ -48,13 +57,18 @@ AddTest(
   LIBS parameter MPI::MPI_CXX Libxc::xc ${math_libs} psi device container 
   SOURCES test_xc5.cpp ../xc_functional_gradcorr.cpp ../xc_functional.cpp
     ../xc_functional_wrapper_xc.cpp ../xc_functional_wrapper_gcxc.cpp
-    ../xc_functional_wrapper_tauxc.cpp
+    ../xc_functional_libxc.cpp
+    ../xc_functional_libxc_wrapper_xc.cpp
+    ../xc_functional_libxc_wrapper_gcxc.cpp
+    ../xc_functional_libxc_wrapper_tauxc.cpp
     ../xc_funct_corr_gga.cpp ../xc_funct_corr_lda.cpp ../xc_funct_exch_gga.cpp
     ../xc_funct_exch_lda.cpp ../xc_funct_hcth.cpp
     ../xc_functional_vxc.cpp
+    ../xc_functional_libxc_vxc.cpp
+    ../xc_functional_libxc_tools.cpp
     ../../../module_base/matrix.cpp
     ../../../module_base/memory.cpp
     ../../../module_base/timer.cpp
     ../../../module_base/libm/branred.cpp
     ../../../module_base/libm/sincos.cpp
-)
+)

source/module_hamilt_general/module_xc/test/test_xc.cpp

@@ -1,5 +1,6 @@
 #include "gtest/gtest.h"
 #include "../xc_functional.h"
+#include "../xc_functional_libxc.h"
 #include "../exx_info.h"
 #include "xctest.h"
 
@@ -829,7 +830,7 @@ class XCTest_PBE0 : public XCTest
         void SetUp()
         {
             XC_Functional::set_xc_type("PBE0");
-            XC_Functional::get_hybrid_alpha(0.5);
+            XC_Functional::set_hybrid_alpha(0.5);
             std::vector<double> rho  = {0.17E+01, 0.17E+01, 0.15E+01, 0.88E-01, 0.18E+04};
             std::vector<double> grho = {0.81E-11, 0.17E+01, 0.36E+02, 0.87E-01, 0.55E+00};
 
@@ -884,7 +885,7 @@ class XCTest_PBE_LibXC : public XCTest
                 XC_Functional::xc(rho[i],e,v);
                 e_lda.push_back(e);
                 v_lda.push_back(v);
-                XC_Functional::gcxc_libxc(rho[i],grho[i],e,v1,v2);
+                XC_Functional_Libxc::gcxc_libxc(XC_Functional::get_func_id(), rho[i],grho[i],e,v1,v2);
                 e_gga.push_back(e);
                 v1_gga.push_back(v1);
                 v2_gga.push_back(v2);

source/module_hamilt_general/module_xc/test/test_xc1.cpp

@@ -38,7 +38,7 @@ class XCTest_HSE : public XCTest
         void SetUp()
         {
             XC_Functional::set_xc_type("HSE");
-            XC_Functional::get_hybrid_alpha(0.5);
+            XC_Functional::set_hybrid_alpha(0.5);
         }
 };
 
@@ -53,7 +53,7 @@ class XCTest_SCAN0 : public XCTest
         void SetUp()
         {
             XC_Functional::set_xc_type("SCAN0");
-            XC_Functional::get_hybrid_alpha(0.5);
+            XC_Functional::set_hybrid_alpha(0.5);
         }
 };
 

source/module_hamilt_general/module_xc/test/test_xc2.cpp

@@ -1,6 +1,7 @@
 #include "gtest/gtest.h"
 #include "xctest.h"
 #include "../xc_functional.h"
+#include "../xc_functional_libxc.h"
 #include "../exx_info.h"
 /************************************************
 *  unit test of functionals
@@ -455,7 +456,7 @@ class XCTest_PBE_SPN_LibXC : public XCTest
                 double e,v1,v2,v3,v4,v5;
                 double r1 = rho[i] * (1+zeta[i]) / 2.0;
                 double r2 = rho[i] * (1-zeta[i]) / 2.0;
-                XC_Functional::gcxc_spin_libxc(r1,r2,gdr[i],gdr[i],e,v1,v2,v3,v4,v5);
+                XC_Functional_Libxc::gcxc_spin_libxc(XC_Functional::get_func_id(), r1,r2,gdr[i],gdr[i],e,v1,v2,v3,v4,v5);
                 e_gga.push_back(e);
                 v1_gga.push_back(v1+v3);
                 v2_gga.push_back(v2+v4);
@@ -494,7 +495,7 @@ class XCTest_PZ_SPN_LibXC : public XCTest
                 double e,v1,v2;
                 double r1 = rho[i] * (1+zeta[i]) / 2.0;
                 double r2 = rho[i] * (1-zeta[i]) / 2.0;
-                XC_Functional::xc_spin_libxc(r1,r2,e,v1,v2);
+                XC_Functional_Libxc::xc_spin_libxc(XC_Functional::get_func_id(), r1,r2,e,v1,v2);
                 e_lda.push_back(e);
                 v1_lda.push_back(v1);
                 v2_lda.push_back(v2);

source/module_hamilt_general/module_xc/test/test_xc4.cpp

@@ -1,4 +1,5 @@
 #include "../xc_functional.h"
+#include "../xc_functional_libxc.h"
 #include "gtest/gtest.h"
 #include "xctest.h"
 #include "../exx_info.h"
@@ -43,7 +44,7 @@ class XCTest_SCAN : public XCTest
             for(int i=0;i<5;i++)
             {
                 double e,v,v1,v2,v3;
-                XC_Functional::tau_xc(rho[i],grho[i],tau[i],e,v1,v2,v3);
+                XC_Functional_Libxc::tau_xc(XC_Functional::get_func_id(), rho[i],grho[i],tau[i],e,v1,v2,v3);
                 e_.push_back(e);
                 v1_.push_back(v1);
                 v2_.push_back(v2);

source/module_hamilt_general/module_xc/test/test_xc5.cpp

@@ -1,4 +1,5 @@
 #include "../xc_functional.h"
+#include "../xc_functional_libxc.h"
 #include "gtest/gtest.h"
 #define private public
 #include "module_parameter/parameter.h"
@@ -282,15 +283,15 @@ class XCTest_VXC_meta : public XCTest
 
             PARAM.input.nspin = 1;
             std::tuple<double, double, ModuleBase::matrix, ModuleBase::matrix> etxc_vtxc_v
-                = XC_Functional::v_xc_meta(rhopw.nrxx,ucell.omega,ucell.tpiba,&chr);
+                = XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), rhopw.nrxx,ucell.omega,ucell.tpiba,&chr);
             et1 = std::get<0>(etxc_vtxc_v);
             vt1 = std::get<1>(etxc_vtxc_v);
             v1  = std::get<2>(etxc_vtxc_v);
             vtau1 = std::get<3>(etxc_vtxc_v);
 
             PARAM.input.nspin = 2;
             etxc_vtxc_v
-                = XC_Functional::v_xc_meta(rhopw.nrxx,ucell.omega,ucell.tpiba,&chr);
+                = XC_Functional_Libxc::v_xc_meta(XC_Functional::get_func_id(), rhopw.nrxx,ucell.omega,ucell.tpiba,&chr);
             et2 = std::get<0>(etxc_vtxc_v);
             vt2 = std::get<1>(etxc_vtxc_v);
             v2  = std::get<2>(etxc_vtxc_v);