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Feature: add xc output info #6715

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2fb30fd
Feature: add xc output info
PeizeLin Nov 16, 2025
daff2e1
update module_xc/test/CMakeLists.txt
PeizeLin Nov 17, 2025
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1 change: 1 addition & 0 deletions source/source_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -70,6 +70,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para

//! 4) setup Exc for the first element '0' (all elements have same exc)
XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
GlobalV::ofs_running<<XC_Functional::output_info()<<std::endl;

//! 5) setup the charge mixing parameters
p_chgmix->set_mixing(inp.mixing_mode, inp.mixing_beta, inp.mixing_ndim,
Expand Down
9 changes: 6 additions & 3 deletions source/source_hamilt/module_xc/test/CMakeLists.txt
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Expand Up @@ -2,21 +2,21 @@ 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
../xc_functional_libxc_wrapper_gcxc.cpp ../xc_functional_libxc.cpp ../../../source_base/tool_title.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 ../xc_functional_libxc.cpp
SOURCES test_xc1.cpp ../xc_functional.cpp ../xc_functional_libxc.cpp ../../../source_base/tool_title.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
../xc_functional_libxc_wrapper_gcxc.cpp ../xc_functional_libxc_wrapper_xc.cpp ../xc_functional_libxc.cpp ../../../source_base/tool_title.cpp
)

if (USE_CUDA)
Expand All @@ -41,6 +41,7 @@ AddTest(
../../../source_base/libm/branred.cpp
../../../source_base/libm/sincos.cpp
../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp
../../../source_base/tool_title.cpp
../../../source_base/module_fft/fft_bundle.cpp
../../../source_base/module_fft/fft_cpu.cpp
${FFT_SRC}
Expand All @@ -57,6 +58,7 @@ AddTest(
../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
../../../source_base/tool_title.cpp
)

AddTest(
Expand All @@ -77,6 +79,7 @@ AddTest(
../../../source_base/matrix.cpp
../../../source_base/memory.cpp
../../../source_base/timer.cpp
../../../source_base/tool_title.cpp
../../../source_base/libm/branred.cpp
../../../source_base/libm/sincos.cpp
../../../source_base/module_fft/fft_bundle.cpp
Expand Down
67 changes: 60 additions & 7 deletions source/source_hamilt/module_xc/xc_functional.cpp
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Expand Up @@ -2,6 +2,7 @@
#include "source_pw/module_pwdft/global.h"
#include "source_io/module_parameter/parameter.h"
#include "source_base/global_function.h"
#include "source_base/tool_title.h"

#ifdef USE_LIBXC
#include "xc_functional_libxc.h"
Expand All @@ -25,28 +26,41 @@ void XC_Functional::set_hybrid_alpha(const double alpha_in)

void XC_Functional::set_xc_first_loop(const UnitCell& ucell)
{
ModuleBase::TITLE("XC_Functional", "set_xc_first_loop");
/** In the special "two-level" calculation case,
the first scf iteration only calculate the functional without exact
exchange. but in "nscf" calculation, there is no need of "two-level"
method. */
if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "HSE"
|| ucell.atoms[0].ncpp.xc_func == "PBE0"|| ucell.atoms[0].ncpp.xc_func == "LC_PBE"
|| ucell.atoms[0].ncpp.xc_func == "LC_WPBE" || ucell.atoms[0].ncpp.xc_func == "LRC_WPBEH"
|| ucell.atoms[0].ncpp.xc_func == "CAM_PBEH") {
if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "PBE0" || ucell.atoms[0].ncpp.xc_func == "HSE")
{
XC_Functional::set_xc_type("pbe");
}
else if (ucell.atoms[0].ncpp.xc_func == "SCAN0") {
XC_Functional::set_xc_type("scan");
else if ( ucell.atoms[0].ncpp.xc_func == "LC_PBE" || ucell.atoms[0].ncpp.xc_func == "LC_WPBE"
|| ucell.atoms[0].ncpp.xc_func == "LRC_WPBEH" || ucell.atoms[0].ncpp.xc_func == "CAM_PBEH" )
{
XC_Functional::set_xc_type("pbe");
}
// added by jghan, 2024-07-07
else if ( ucell.atoms[0].ncpp.xc_func == "MULLER" || ucell.atoms[0].ncpp.xc_func == "POWER"
|| ucell.atoms[0].ncpp.xc_func == "WP22" || ucell.atoms[0].ncpp.xc_func == "CWP22" )
{
XC_Functional::set_xc_type("pbe");
}
else if (ucell.atoms[0].ncpp.xc_func == "B3LYP") {
else if (ucell.atoms[0].ncpp.xc_func == "B3LYP")
{
XC_Functional::set_xc_type("blyp");
}
else if (ucell.atoms[0].ncpp.xc_func == "SCAN0")
{
XC_Functional::set_xc_type("scan");
}
}

// The setting values of functional id according to the index in LIBXC
// for detail, refer to https://www.tddft.org/programs/libxc/functionals/
void XC_Functional::set_xc_type(const std::string xc_func_in)
{
ModuleBase::TITLE("XC_Functional", "set_xc_type");
//Note : due to the separation of gcx_spin and gcc_spin,
//when you are adding new GGA functionals,
//please put exchange first, followed by correlation,
Expand Down Expand Up @@ -316,3 +330,42 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
#endif

}

std::string XC_Functional::output_info()
{
#ifdef USE_LIBXC
if(use_libxc)
{
std::stringstream ss;
ss<<" Libxc v"<<xc_version_string()<<std::endl;
ss<<"\t"<<xc_reference()<<std::endl;

std::vector<xc_func_type> funcs = XC_Functional_Libxc::init_func(func_id, XC_UNPOLARIZED);
for(const auto &func : funcs)
{
const xc_func_info_type *info = xc_func_get_info(&func);
ss<<" XC: "<<xc_func_info_get_name(info)<<std::endl;
for(int i=0; i<XC_MAX_REFERENCES; ++i)
{
const func_reference_type *ref = xc_func_info_get_references(func.info, i);
if(ref)
ss<<"\t"<<xc_func_reference_get_ref(ref)<<std::endl;
}
}
XC_Functional_Libxc::finish_func(funcs);
return ss.str();
}
else
{
std::string s = " XC:\t";
for(const auto &id: func_id)
s += std::string(xc_functional_get_name(id))+"\t";
return s;
}
#else
std::string s = " XC:\t";
for(const auto &id: func_id)
s += std::to_string(id)+"\t";
return s;
#endif
}
2 changes: 2 additions & 0 deletions source/source_hamilt/module_xc/xc_functional.h
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Original file line number Diff line number Diff line change
Expand Up @@ -83,6 +83,8 @@ class XC_Functional
/// Usually in exx caculation, the first SCF loop should be converged with PBE
static void set_xc_first_loop(const UnitCell& ucell);

static std::string output_info();

private:

static std::vector<int> func_id; // libxc id of functional
Expand Down
61 changes: 31 additions & 30 deletions source/source_hamilt/module_xc/xc_functional_libxc.cpp
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Expand Up @@ -40,7 +40,7 @@ bool not_supported_xc_with_nonlocal_vdw(const std::string& xc_func_in)

if(xc_func.find("VV10") != std::string::npos) { return true; }
/* known excluded: GGA_XC_VV10, HYB_GGA_XC_LC_VV10, MGGA_C_REVSCAN_VV10, MGGA_C_SCAN_VV10,
MGGA_C_SCANL_VV10, MGGA_XC_VCML_RVV10 */
MGGA_C_SCANL_VV10, MGGA_XC_VCML_RVV10 */

const std::vector<std::string> not_supported = {"C09X", "VCML", "HYB_MGGA_XC_WB97M_V", "MGGA_XC_B97M_V"};
for(const std::string& str : not_supported)
Expand All @@ -54,8 +54,8 @@ bool not_supported_xc_with_nonlocal_vdw(const std::string& xc_func_in)
{
std::cout << " WARNING: range-seperated XC omega-B97 family with nonlocal correction term is used.\n"
<< " if you are not planning to use these functionals like wB97X-D3BJ that:\n"
<< " XC_GGA_XC_WB97X_V with specified D3BJ DFT-D3 parameters, this is not what\n"
<< " you want." << std::endl;
<< " XC_GGA_XC_WB97X_V with specified D3BJ DFT-D3 parameters, this is not what\n"
<< " you want." << std::endl;
}
return false;
}
Expand Down Expand Up @@ -92,7 +92,8 @@ int xc_func_type_classifier(const std::string& xc_func,
std::pair<int,std::vector<int>>
XC_Functional_Libxc::set_xc_type_libxc(const std::string& xc_func_in)
{
// check if the functional involves Laplacian of rho
ModuleBase::TITLE("XC_Functional", "set_xc_type_libxc");
// check if the functional involves Laplacian of rho
if (not_supported_xc_with_laplacian(xc_func_in))
{
ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc",
Expand Down Expand Up @@ -120,14 +121,14 @@ XC_Functional_Libxc::set_xc_type_libxc(const std::string& xc_func_in)
}

// check if there is None (no, we dont check it)
int func_type = xcfunc_type_.front(); // all functionals are of the same type
int func_type = xcfunc_type_.front(); // all functionals are of the same type
// if (func_type == 0)
// {
// ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc",
// "Unrecognized functional type in '" + xc_func_in + "'.");
// }

// determine the functional id
// determine the functional id
std::vector<int> func_id(xcfunc_words_.size(), -1);
std::transform(xcfunc_words_.begin(), xcfunc_words_.end(), func_id.begin(),
[](const std::string& func) { return xc_functional_get_number(func.c_str()); });
Expand All @@ -144,7 +145,7 @@ XC_Functional_Libxc::set_xc_type_libxc(const std::string& xc_func_in)
}

// return
return std::make_pair(func_type, func_id);
return std::make_pair(func_type, func_id);
}

const std::vector<double> in_built_xc_func_ext_params(const int id)
Expand Down Expand Up @@ -176,45 +177,45 @@ const std::vector<double> in_built_xc_func_ext_params(const int id)
return {0.04918, 0.132, 0.2533, 0.349,
0.35/2.29, 2.0/2.29, GlobalC::exx_info.info_global.hse_omega};
// Long-range corrected functionals:
case XC_HYB_GGA_XC_LC_PBEOP: // LC version of PBE
case XC_HYB_GGA_XC_LC_PBEOP: // LC version of PBE
{
// This is a range-separated hybrid functional with range-separation constant 0.330,
// and 0.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
// This is a range-separated hybrid functional with range-separation constant 0.330,
// and 0.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
return { GlobalC::exx_info.info_global.hse_omega }; //Range separation constant: 0.33
}
case XC_HYB_GGA_XC_LC_WPBE: // Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
case XC_HYB_GGA_XC_LC_WPBE: // Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
{
// This is a range-separated hybrid functional with range-separation constant 0.400,
// and 0.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
// This is a range-separated hybrid functional with range-separation constant 0.400,
// and 0.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
return { std::stod(PARAM.inp.exx_fock_alpha[0]), //Fraction of Hartree-Fock exchange: 1.0
std::stod(PARAM.inp.exx_erfc_alpha[0]), //Fraction of short-range exact exchange: -1.0
GlobalC::exx_info.info_global.hse_omega }; //Range separation constant: 0.4
}
case XC_HYB_GGA_XC_LRC_WPBE: // Long-range corrected PBE (LRC-wPBE) by by Rohrdanz, Martins and Herbert
case XC_HYB_GGA_XC_LRC_WPBE: // Long-range corrected PBE (LRC-wPBE) by by Rohrdanz, Martins and Herbert
{
// This is a range-separated hybrid functional with range-separation constant 0.300,
// and 0.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
// This is a range-separated hybrid functional with range-separation constant 0.300,
// and 0.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
return { std::stod(PARAM.inp.exx_fock_alpha[0]), //Fraction of Hartree-Fock exchange: 1.0
std::stod(PARAM.inp.exx_erfc_alpha[0]), //Fraction of short-range exact exchange: -1.0
GlobalC::exx_info.info_global.hse_omega }; //Range separation constant: 0.3
}
case XC_HYB_GGA_XC_LRC_WPBEH: // Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
case XC_HYB_GGA_XC_LRC_WPBEH: // Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
{
// This is a range-separated hybrid functional with range-separation constant 0.200,
// and 20.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
// This is a range-separated hybrid functional with range-separation constant 0.200,
// and 20.0% short-range and 100.0% long-range exact exchange,
// using the error function kernel.
return { std::stod(PARAM.inp.exx_fock_alpha[0]), //Fraction of Hartree-Fock exchange: 1.0
std::stod(PARAM.inp.exx_erfc_alpha[0]), //Fraction of short-range exact exchange: -0.8
GlobalC::exx_info.info_global.hse_omega }; //Range separation constant: 0.2
}
case XC_HYB_GGA_XC_CAM_PBEH: // CAM hybrid screened exchange PBE version
case XC_HYB_GGA_XC_CAM_PBEH: // CAM hybrid screened exchange PBE version
{
// This is a range-separated hybrid functional with range-separation constant 0.700,
// and 100.0% short-range and 20.0% long-range exact exchange,
// using the error function kernel.
// This is a range-separated hybrid functional with range-separation constant 0.700,
// and 100.0% short-range and 20.0% long-range exact exchange,
// using the error function kernel.
return { std::stod(PARAM.inp.exx_fock_alpha[0]), //Fraction of Hartree-Fock exchange: 0.2
std::stod(PARAM.inp.exx_erfc_alpha[0]), //Fraction of short-range exact exchange: 0.8
GlobalC::exx_info.info_global.hse_omega }; //Range separation constant: 0.7
Expand Down Expand Up @@ -287,10 +288,10 @@ XC_Functional_Libxc::init_func(const std::vector<int> &func_id,

void XC_Functional_Libxc::finish_func(std::vector<xc_func_type> &funcs)
{
for(xc_func_type func : funcs)
for(xc_func_type func : funcs)
{
xc_func_end(&func);
}
xc_func_end(&func);
}
}

#endif
14 changes: 7 additions & 7 deletions source/source_hamilt/module_xc/xc_functional_libxc.h
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Expand Up @@ -53,13 +53,13 @@ namespace XC_Functional_Libxc
// xc_functional_libxc_vxc.cpp
//-------------------

extern std::tuple<double,double,ModuleBase::matrix> v_xc_libxc(
const std::vector<int> &func_id,
const int &nrxx, // number of real-space grid
const double &omega, // volume of cell
const double tpiba,
const Charge* const chr, // charge density
const std::map<int, double>* scaling_factor = nullptr); // added by jghan, 2024-10-10
extern std::tuple<double,double,ModuleBase::matrix> v_xc_libxc(
const std::vector<int> &func_id,
const int &nrxx, // number of real-space grid
const double &omega, // volume of cell
const double tpiba,
const Charge* const chr, // charge density
const std::map<int, 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(
Expand Down
17 changes: 2 additions & 15 deletions source/source_lcao/module_ri/Exx_LRI_interface.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -135,20 +135,7 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const int istep,
}
else
{
if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "PBE0" || ucell.atoms[0].ncpp.xc_func == "HSE")
{
XC_Functional::set_xc_type("pbe");
}
else if (ucell.atoms[0].ncpp.xc_func == "SCAN0")
{
XC_Functional::set_xc_type("scan");
}
// added by jghan, 2024-07-07
else if ( ucell.atoms[0].ncpp.xc_func == "MULLER" || ucell.atoms[0].ncpp.xc_func == "POWER"
|| ucell.atoms[0].ncpp.xc_func == "WP22" || ucell.atoms[0].ncpp.xc_func == "CWP22" )
{
XC_Functional::set_xc_type("pbe");
}
XC_Functional::set_xc_first_loop(ucell);
}

this->cal_exx_ions(ucell,PARAM.inp.out_ri_cv);
Expand Down Expand Up @@ -313,7 +300,7 @@ void Exx_LRI_Interface<T, Tdata>::exx_iter_finish(const K_Vectors& kv,
{
chgmix.close_kerker_gg0();
}
// mohan update 2025-11-04
// mohan update 2025-11-04
this->dm_last_step = dm;
conv_esolver = this->exx_after_converge(
ucell,
Expand Down
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