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Formatting files in /source/source_hamilt/module_xc #7399

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56a18bc
Refactor: Improve code style in xc_functional_libxc files
May 29, 2026
bbab15d
update
May 29, 2026
025cbf5
Refactor XC functional files for code style compliance
May 29, 2026
c6e0ad3
modify
May 30, 2026
82ff291
update
May 30, 2026
84dfbd2
update
May 30, 2026
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28 changes: 14 additions & 14 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -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\

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2 changes: 1 addition & 1 deletion source/source_estate/module_pot/pot_xc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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36 changes: 18 additions & 18 deletions source/source_hamilt/module_surchem/test/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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
)
30 changes: 15 additions & 15 deletions source/source_hamilt/module_xc/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -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
)

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24 changes: 12 additions & 12 deletions source/source_hamilt/module_xc/exx_info.h
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Original file line number Diff line number Diff line change
Expand Up @@ -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;
Expand All @@ -43,14 +43,14 @@ struct Exx_Info
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;
const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string, std::string>>> &coulomb_param;
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@zzlinpku zzlinpku Jun 1, 2026

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🟡 Note: Exx_Info_RI::coulomb_param is a const reference member bound to info_global.coulomb_param (line 82). This is a pre-existing design, but worth noting — if an Exx_Info_RI object outlives its source Exx_Info_Global, this becomes a dangling reference. Consider documenting this lifetime dependency or using a shared pointer if the ownership model changes in the future.


bool real_number = false;
bool coul_moment = false;
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