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1. change Exx_Info_Global::coulomb_param from unordered_map to map (Do not recommend using unordered_map, which has defects in C++11) #6318

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Merged
merged 8 commits into from
Jun 21, 2025
Merged

1. change Exx_Info_Global::coulomb_param from unordered_map to map (Do not recommend using unordered_map, which has defects in C++11) #6318

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e6dadc4
change INPUT exx_ for linear combination of coulomb_param
PeizeLin Jun 19, 2025
c0bdbfb
git revert a1452937d02b0fb18
PeizeLin Jun 19, 2025
a9e79d1
Merge branch 'develop' into ccp_param_INPUT_2
PeizeLin Jun 19, 2025
2227465
remove deprecated INPUT exx parameters
PeizeLin Jun 19, 2025
859545b
1. change Exx_Info_Global::coulomb_param from unordered_map to map
PeizeLin Jun 19, 2025
6b4293a
update read_input_ptest.cpp, read_input_item_test.cpp, integrate_test…
PeizeLin Jun 19, 2025
752ec76
add threshold in integrate test 002_NO_GO_AF
PeizeLin Jun 20, 2025
9c05d8c
Merge branch 'develop' into coulomb_param_map_2
mohanchen Jun 21, 2025
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9 changes: 5 additions & 4 deletions source/module_hamilt_general/module_xc/exx_info.h
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Expand Up @@ -6,7 +6,6 @@

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

struct Exx_Info
Expand All @@ -15,7 +14,8 @@ struct Exx_Info
{
bool cal_exx = false;

std::unordered_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"
// "Rcut_type": "limits" / "spencer"
Expand All @@ -34,7 +34,6 @@ struct Exx_Info

bool separate_loop = true;
size_t hybrid_step = 1;
bool exx_symmetry_realspace = true;
};
Exx_Info_Global info_global;

Expand All @@ -52,7 +51,8 @@ struct Exx_Info

struct Exx_Info_RI
{
const std::unordered_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;


bool real_number = false;

Expand All @@ -66,6 +66,7 @@ struct Exx_Info
double C_grad_R_threshold = 0;
double V_grad_R_threshold = 0;
double ccp_rmesh_times = 10;
bool exx_symmetry_realspace = true;
double kmesh_times = 4;

int abfs_Lmax = 0; // tmp
Expand Down
2 changes: 1 addition & 1 deletion source/module_io/input_conv.cpp
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Expand Up @@ -446,7 +446,6 @@ void Input_Conv::Convert()
GlobalC::exx_info.info_global.separate_loop = PARAM.inp.exx_separate_loop;
GlobalC::exx_info.info_global.hybrid_step = PARAM.inp.exx_hybrid_step;
GlobalC::exx_info.info_global.mixing_beta_for_loop1 = PARAM.inp.exx_mixing_beta;
GlobalC::exx_info.info_global.exx_symmetry_realspace = PARAM.inp.exx_symmetry_realspace;

GlobalC::exx_info.info_ri.real_number = std::stoi(PARAM.inp.exx_real_number);
GlobalC::exx_info.info_ri.pca_threshold = PARAM.inp.exx_pca_threshold;
Expand All @@ -458,6 +457,7 @@ void Input_Conv::Convert()
GlobalC::exx_info.info_ri.C_grad_R_threshold = PARAM.inp.exx_c_grad_r_threshold;
GlobalC::exx_info.info_ri.V_grad_R_threshold = PARAM.inp.exx_v_grad_r_threshold;
GlobalC::exx_info.info_ri.ccp_rmesh_times = std::stod(PARAM.inp.exx_ccp_rmesh_times);
GlobalC::exx_info.info_ri.exx_symmetry_realspace = PARAM.inp.exx_symmetry_realspace;

#ifdef __EXX
Exx_Abfs::Jle::Lmax = PARAM.inp.exx_opt_orb_lmax;
Expand Down
4 changes: 2 additions & 2 deletions source/module_rdmft/rdmft_pot.cpp
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Expand Up @@ -262,7 +262,7 @@ void RDMFT<TK, TR>::cal_V_XC(const UnitCell& ucell)
: RI_2D_Comm::split_m2D_ktoR<double>(ucell,*kv, DM_XC_pointer, *ParaV, nspin, this->exx_spacegroup_symmetry);

// provide the Ds_XC to Vxc_fromRI(V_exx_XC)
if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_global.exx_symmetry_realspace)
if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_ri.exx_symmetry_realspace)
{
Vxc_fromRI_d->cal_exx_elec(Ds_XC_d, ucell,*ParaV, &this->symrot_exx);
}
Expand Down Expand Up @@ -291,7 +291,7 @@ void RDMFT<TK, TR>::cal_V_XC(const UnitCell& ucell)
: RI_2D_Comm::split_m2D_ktoR<std::complex<double>>(ucell,*kv, DM_XC_pointer, *ParaV, nspin, this->exx_spacegroup_symmetry);

// // provide the Ds_XC to Vxc_fromRI(V_exx_XC)
if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_global.exx_symmetry_realspace)
if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_ri.exx_symmetry_realspace)
{
Vxc_fromRI_c->cal_exx_elec(Ds_XC_c, ucell,*ParaV, &this->symrot_exx);
}
Expand Down
3 changes: 2 additions & 1 deletion source/module_ri/Exx_LRI.hpp
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Expand Up @@ -48,7 +48,8 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
{ this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); }
Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);

const std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>

coulomb_param_updated = RI_Util::update_coulomb_param(this->info.coulomb_param, ucell.omega, this->p_kv->get_nkstot_full());
this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, coulomb_param_updated, this->info.ccp_rmesh_times);

Expand Down
4 changes: 2 additions & 2 deletions source/module_ri/Exx_LRI_interface.hpp
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Expand Up @@ -254,7 +254,7 @@ void Exx_LRI_Interface<T, Tdata>::exx_eachiterinit(const int istep,
PARAM.inp.nspin,
this->exx_spacegroup_symmetry);

if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_global.exx_symmetry_realspace)
if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_ri.exx_symmetry_realspace)
{ this->cal_exx_elec(Ds, ucell,*dm_in.get_paraV_pointer(), &this->symrot_); }
else
{ this->cal_exx_elec(Ds, ucell,*dm_in.get_paraV_pointer()); }
Expand Down Expand Up @@ -445,7 +445,7 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
? RI_2D_Comm::split_m2D_ktoR<Tdata>(ucell,*this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_gamma_out(), *dm.get_paraV_pointer(), nspin)
: RI_2D_Comm::split_m2D_ktoR<Tdata>(ucell,*this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_k_out(), *dm.get_paraV_pointer(), nspin, this->exx_spacegroup_symmetry);

if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_global.exx_symmetry_realspace)
if (this->exx_spacegroup_symmetry && GlobalC::exx_info.info_ri.exx_symmetry_realspace)
{ this->cal_exx_elec(Ds, ucell, *dm.get_paraV_pointer(), &this->symrot_); }
else
{ this->cal_exx_elec(Ds, ucell, *dm.get_paraV_pointer()); } // restore DM but not Hexx
Expand Down
5 changes: 2 additions & 3 deletions source/module_ri/RI_Util.h
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Expand Up @@ -15,7 +15,6 @@
#include <array>
#include <vector>
#include <map>
#include <unordered_map>
#include <string>

namespace RI_Util
Expand Down Expand Up @@ -63,9 +62,9 @@ namespace RI_Util
return m_new;
}

std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
update_coulomb_param(
const std::unordered_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,
const double volumn,
const int nkstot);
}
Expand Down
6 changes: 3 additions & 3 deletions source/module_ri/RI_Util.hpp
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Expand Up @@ -67,13 +67,13 @@ namespace RI_Util
}
*/

inline std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
inline std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
update_coulomb_param(
const std::unordered_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,
const double volumn,
const int nkstot)
{
std::unordered_map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_updated = coulomb_param;
std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_updated = coulomb_param;
for(auto &param_list : coulomb_param_updated)
{
for(auto &param : param_list.second)
Expand Down
2 changes: 1 addition & 1 deletion source/module_ri/conv_coulomb_pot_k.cpp
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Expand Up @@ -44,7 +44,7 @@ namespace Conv_Coulomb_Pot_K
template<>
Numerical_Orbital_Lm cal_orbs_ccp<Numerical_Orbital_Lm>(
const Numerical_Orbital_Lm &orbs,
const std::unordered_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,
const double rmesh_times)
{
std::vector<double> psik2_ccp(orbs.get_psif().size(), 0.0);
Expand Down
3 changes: 1 addition & 2 deletions source/module_ri/conv_coulomb_pot_k.h
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Expand Up @@ -3,7 +3,6 @@

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

namespace Conv_Coulomb_Pot_K
Expand All @@ -17,7 +16,7 @@ namespace Conv_Coulomb_Pot_K

template<typename T> extern T cal_orbs_ccp(
const T &orbs,
const std::unordered_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,
const double rmesh_times);

//private:
Expand Down
2 changes: 1 addition & 1 deletion source/module_ri/conv_coulomb_pot_k.hpp
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Expand Up @@ -11,7 +11,7 @@ namespace Conv_Coulomb_Pot_K
template< typename T >
std::vector<T> cal_orbs_ccp(
const std::vector<T> & orbs,
const std::unordered_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,
const double rmesh_times)
{
std::vector<T> orbs_ccp(orbs.size());
Expand Down
1 change: 1 addition & 0 deletions tests/02_NAO_Gamma/002_NO_GO_AF/threshold
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@@ -0,0 +1 @@
threshold 0.000001
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