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refactor Exx_Info::coulomb_param for RI #6295

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Merged
merged 3 commits into from
Jun 16, 2025
Merged

refactor Exx_Info::coulomb_param for RI #6295

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15967e7
refactor Exx_Info::coulomb_param for RI
PeizeLin Jun 14, 2025
9b05571
refactor in_built_xc_func_ext_params()
PeizeLin Jun 15, 2025
38e3e8a
add precision in ModuleBase::GlobalFunc::TO_STRING()
PeizeLin Jun 15, 2025
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4 changes: 2 additions & 2 deletions source/module_base/global_function.h
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Expand Up @@ -236,10 +236,10 @@ static inline const T* VECTOR_TO_PTR(const std::valarray<T>& v)
// Peize Lin add 2016-07-18
//==========================================================
template <typename T>
std::string TO_STRING(const T& n)
std::string TO_STRING(const T& t, const int n=20) // n=20 since LDBL_EPSILON is 1E-16 or 1E-19
{
std::stringstream newstr;
newstr << n;
newstr << std::setprecision(n) << t;
return newstr.str();
}

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2 changes: 1 addition & 1 deletion source/module_base/gram_schmidt_orth-inl.h
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Expand Up @@ -95,7 +95,7 @@ Func_Type Gram_Schmidt_Orth<Func_Type,R_Type>::cal_norm( const std::vector<Func_
}
default:
{
throw std::invalid_argument("coordinate must be Cartesian or Sphere "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
throw std::invalid_argument("coordinate must be Cartesian or Sphere "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
break;
}
}
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2 changes: 1 addition & 1 deletion source/module_base/mathzone_add1.cpp
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Expand Up @@ -194,7 +194,7 @@ double Mathzone_Add1::Uni_RadialF

if (newr < 0.0)
{
throw std::runtime_error("newr should >= 0. "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
throw std::runtime_error("newr should >= 0. "+std::string(__FILE__)+" line "+std::to_string(__LINE__));

}
else if ( rmax <= newr )
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2 changes: 1 addition & 1 deletion source/module_base/random.h
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Expand Up @@ -32,7 +32,7 @@ class Random
const int a = std::rand() % 2;
if(a==0) return between0and1();
else if(a==1) return betweenMinus1and0();
else throw(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); // Peize Lin add to fix warning 2019-05-01
else throw(std::string(__FILE__)+" line "+std::to_string(__LINE__)); // Peize Lin add to fix warning 2019-05-01
}

static double between0and1(void)
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4 changes: 2 additions & 2 deletions source/module_basis/module_ao/ORB_atomic_lm.cpp
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Expand Up @@ -97,7 +97,7 @@ void Numerical_Orbital_Lm::set_orbital_info
this->psik2[ik] = psi_in[ik];
break;
default:
throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__));
}

switch(psi_type)
Expand All @@ -111,7 +111,7 @@ void Numerical_Orbital_Lm::set_orbital_info
}
else
{
throw std::domain_error("flag_sbpool false not finished in Numerical_Orbital_Lm::set_orbital_info_k. "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
throw std::domain_error("flag_sbpool false not finished in Numerical_Orbital_Lm::set_orbital_info_k. "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
}
break;
default: break;
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22 changes: 19 additions & 3 deletions source/module_hamilt_general/module_xc/exx_info.h
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Expand Up @@ -4,12 +4,29 @@
#include "module_ri/conv_coulomb_pot_k.h"
#include "xc_functional.h"

#include <vector>
#include <map>
#include <unordered_map>
#include <string>

struct Exx_Info
{
struct Exx_Info_Global
{
bool cal_exx = false;

std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
// Fock:
// "alpha": "0"
// "Rcut_type": "limits" / "spencer"
// "lambda": "0.3"
// //"Rcut"
// Erfc:
// "alpha": "0"
// "omega": "0.11"
// "Rcut_type": "limits"
// //"Rcut"

Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
double hybrid_alpha = 0.25;
double hse_omega = 0.11;
Expand All @@ -35,8 +52,7 @@ struct Exx_Info

struct Exx_Info_RI
{
const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type;
const double& hse_omega;
const std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param;

bool real_number = false;

Expand All @@ -58,7 +74,7 @@ struct Exx_Info
int abfs_Lmax = 0; // tmp

Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global)
: ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega)
: coulomb_param(info_global.coulomb_param)
{
}
};
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56 changes: 32 additions & 24 deletions source/module_hamilt_general/module_xc/xc_functional_libxc.cpp
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Expand Up @@ -149,44 +149,52 @@ XC_Functional_Libxc::set_xc_type_libxc(const std::string& xc_func_in)

const std::vector<double> in_built_xc_func_ext_params(const int id)
{
const std::map<int, std::vector<double>> mymap = {
switch(id)
{
// finite temperature XC functionals
{XC_LDA_XC_KSDT, {PARAM.inp.xc_temperature * 0.5}},
{XC_LDA_XC_CORRKSDT, {PARAM.inp.xc_temperature * 0.5}},
{XC_LDA_XC_GDSMFB, {PARAM.inp.xc_temperature * 0.5}},
// hybrid functionals
case XC_LDA_XC_KSDT:
return {PARAM.inp.xc_temperature * 0.5};
case XC_LDA_XC_CORRKSDT:
return {PARAM.inp.xc_temperature * 0.5};
case XC_LDA_XC_GDSMFB:
return {PARAM.inp.xc_temperature * 0.5};
#ifdef __EXX
{XC_HYB_GGA_XC_PBEH, {GlobalC::exx_info.info_global.hybrid_alpha,
GlobalC::exx_info.info_global.hse_omega,
GlobalC::exx_info.info_global.hse_omega}},
{XC_HYB_GGA_XC_HSE06, {GlobalC::exx_info.info_global.hybrid_alpha,
GlobalC::exx_info.info_global.hse_omega,
GlobalC::exx_info.info_global.hse_omega}},
// hybrid functionals
case XC_HYB_GGA_XC_PBEH:
return {GlobalC::exx_info.info_global.hybrid_alpha,
GlobalC::exx_info.info_global.hse_omega,
GlobalC::exx_info.info_global.hse_omega};
case XC_HYB_GGA_XC_HSE06:
return {GlobalC::exx_info.info_global.hybrid_alpha,
GlobalC::exx_info.info_global.hse_omega,
GlobalC::exx_info.info_global.hse_omega};
// short-range of B88_X
{XC_GGA_X_ITYH, {PARAM.inp.exx_hse_omega}},
case XC_GGA_X_ITYH:
return {PARAM.inp.exx_hse_omega};
// short-range of LYP_C
{XC_GGA_C_LYPR, {0.04918, 0.132, 0.2533, 0.349,
0.35/2.29, 2.0/2.29, PARAM.inp.exx_hse_omega}},
case XC_GGA_C_LYPR:
return {0.04918, 0.132, 0.2533, 0.349,
0.35/2.29, 2.0/2.29, PARAM.inp.exx_hse_omega};
#endif
};
auto it = mymap.find(id);
return (it != mymap.end()) ? it->second : std::vector<double>{};
default:
return std::vector<double>{};
}
}

const std::vector<double> external_xc_func_ext_params(const int id)
{
const std::map<int, std::vector<double>> mymap = {
{
PARAM.inp.xc_exch_ext[0],
{
PARAM.inp.xc_exch_ext[0],
std::vector<double>(PARAM.inp.xc_exch_ext.begin()+1,
PARAM.inp.xc_exch_ext.end())
PARAM.inp.xc_exch_ext.end())
},
{
PARAM.inp.xc_corr_ext[0],
{
PARAM.inp.xc_corr_ext[0],
std::vector<double>(PARAM.inp.xc_corr_ext.begin()+1,
PARAM.inp.xc_corr_ext.end())
PARAM.inp.xc_corr_ext.end())
}
};
};
auto it = mymap.find(id);
return (it != mymap.end()) ? it->second : std::vector<double>{};
}
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2 changes: 1 addition & 1 deletion source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp
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Expand Up @@ -94,7 +94,7 @@ void XC_Functional::gcxc(const double &rho, const double &grho, double &sxc,
v2 = v2x + v2c;
break;
default: //SCAN_X,SCAN_C,HSE, and so on
throw std::domain_error("functional unfinished in "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
throw std::domain_error("functional unfinished in "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
}
sxc += s;
v1xc += v1;
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2 changes: 1 addition & 1 deletion source/module_hamilt_general/module_xc/xc_functional_wrapper_xc.cpp
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Expand Up @@ -117,7 +117,7 @@ void XC_Functional::xc_spin(const double &rho, const double &zeta,

// Cases that are only realized in LIBXC
default:
throw std::domain_error("functional unfinished in "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break;
throw std::domain_error("functional unfinished in "+std::string(__FILE__)+" line "+std::to_string(__LINE__)); break;

}
exc += e;
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10 changes: 5 additions & 5 deletions source/module_hsolver/diago_lapack.cpp
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Expand Up @@ -112,8 +112,8 @@ int DiagoLapack<T>::dsygvx_once(const int ncol,
// Throw error if it returns info
if (info)
throw std::runtime_error("info = " + ModuleBase::GlobalFunc::TO_STRING(info) + ".\n"
+ ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line "
+ ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+ std::string(__FILE__) + " line "
+ std::to_string(__LINE__));
//lwork = work[0];
//work.resize(std::max(lwork, 3), 0);
//iwork.resize(iwork[0], 0);
Expand Down Expand Up @@ -205,8 +205,8 @@ int DiagoLapack<T>::zhegvx_once(const int ncol,

if (info)
throw std::runtime_error("info=" + ModuleBase::GlobalFunc::TO_STRING(info) + ". "
+ ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line "
+ ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+ std::string(__FILE__) + " line "
+ std::to_string(__LINE__));

// GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"lrwork="<<rwork[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;

Expand Down Expand Up @@ -290,7 +290,7 @@ void DiagoLapack<T>::post_processing(const int info, const std::vector<int>& vec
{
const std::string str_info = "info = " + ModuleBase::GlobalFunc::TO_STRING(info) + ".\n";
const std::string str_FILE
= ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line " + ModuleBase::GlobalFunc::TO_STRING(__LINE__) + ".\n";
= std::string(__FILE__) + " line " + std::to_string(__LINE__) + ".\n";
const std::string str_info_FILE = str_info + str_FILE;

if (info == 0)
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18 changes: 9 additions & 9 deletions source/module_hsolver/diago_scalapack.cpp
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Expand Up @@ -138,8 +138,8 @@ namespace hsolver
&info);
if (info) {
throw std::runtime_error("info = " + ModuleBase::GlobalFunc::TO_STRING(info) + ".\n"
+ ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line "
+ ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+ std::string(__FILE__) + " line "
+ std::to_string(__LINE__));
}

// GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;
Expand Down Expand Up @@ -198,8 +198,8 @@ namespace hsolver
return std::make_pair(info, ifail);
} else {
throw std::runtime_error("info = " + ModuleBase::GlobalFunc::TO_STRING(info) + ".\n"
+ ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line "
+ ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+ std::string(__FILE__) + " line "
+ std::to_string(__LINE__));
}
}
template<typename T>
Expand Down Expand Up @@ -269,8 +269,8 @@ namespace hsolver
&info);
if (info) {
throw std::runtime_error("info=" + ModuleBase::GlobalFunc::TO_STRING(info) + ". "
+ ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line "
+ ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+ std::string(__FILE__) + " line "
+ std::to_string(__LINE__));
}

// GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"lrwork="<<rwork[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;
Expand Down Expand Up @@ -334,8 +334,8 @@ namespace hsolver
return std::make_pair(info, ifail);
} else {
throw std::runtime_error("info = " + ModuleBase::GlobalFunc::TO_STRING(info) + ".\n"
+ ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line "
+ ModuleBase::GlobalFunc::TO_STRING(__LINE__));
+ std::string(__FILE__) + " line "
+ std::to_string(__LINE__));
}
}
template<typename T>
Expand Down Expand Up @@ -381,7 +381,7 @@ namespace hsolver
{
const std::string str_info = "info = " + ModuleBase::GlobalFunc::TO_STRING(info) + ".\n";
const std::string str_FILE
= ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line " + ModuleBase::GlobalFunc::TO_STRING(__LINE__) + ".\n";
= std::string(__FILE__) + " line " + std::to_string(__LINE__) + ".\n";
const std::string str_info_FILE = str_info + str_FILE;

if (info == 0)
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