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Merged
merged 1 commit into from
Dec 10, 2024
Merged

rename Conv_Coulomb_Pot_K::Ccp_Type #5702

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6 changes: 3 additions & 3 deletions source/module_io/input_conv.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -377,7 +377,7 @@ void Input_Conv::Convert()
} else if (dft_functional_lower == "hse") {
GlobalC::exx_info.info_global.cal_exx = true;
GlobalC::exx_info.info_global.ccp_type
= Conv_Coulomb_Pot_K::Ccp_Type::Hse;
= Conv_Coulomb_Pot_K::Ccp_Type::Erfc;
} else if (dft_functional_lower == "opt_orb") {
GlobalC::exx_info.info_global.cal_exx = false;
Exx_Abfs::Jle::generate_matrix = true;
Expand All @@ -391,12 +391,12 @@ void Input_Conv::Convert()
else if ( dft_functional_lower == "wp22" )
{
GlobalC::exx_info.info_global.cal_exx = true;
GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::erf; // use the error function erf(w|r-r'|), exx just has the long-range part
GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erf; // use the error function erf(w|r-r'|), exx just has the long-range part
}
else if ( dft_functional_lower == "cwp22" )
{
GlobalC::exx_info.info_global.cal_exx = true;
GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hse; // use the erfc(w|r-r'|), exx just has the short-range part
GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; // use the erfc(w|r-r'|), exx just has the short-range part
}
else {
GlobalC::exx_info.info_global.cal_exx = false;
Expand Down
4 changes: 2 additions & 2 deletions source/module_lr/esolver_lrtd_lcao.cpp
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Expand Up @@ -226,7 +226,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
{
// set ccp_type according to the xc_kernel
if (xc_kernel == "hf") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; }
else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hse; }
else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; }
this->exx_lri = std::make_shared<Exx_LRI<T>>(exx_info.info_ri);
this->exx_lri->init(MPI_COMM_WORLD, this->kv, ks_sol.orb_);
this->exx_lri->cal_exx_ions(input.out_ri_cv);
Expand Down Expand Up @@ -396,7 +396,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
{
// set ccp_type according to the xc_kernel
if (xc_kernel == "hf") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; }
else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hse; }
else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; }
this->exx_lri = std::make_shared<Exx_LRI<T>>(exx_info.info_ri);
this->exx_lri->init(MPI_COMM_WORLD, this->kv, orb);
this->exx_lri->cal_exx_ions(input.out_ri_cv);
Expand Down
2 changes: 1 addition & 1 deletion source/module_ri/Exx_LRI.hpp
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Expand Up @@ -79,7 +79,7 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in, c
const double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_full()/nspin0 * GlobalC::ucell.omega / (ModuleBase::PI), 1.0/3.0);
return {{"hf_Rcut", hf_Rcut}};
}
case Conv_Coulomb_Pot_K::Ccp_Type::Hse:
case Conv_Coulomb_Pot_K::Ccp_Type::Erfc:
return {{"hse_omega", this->info.hse_omega}};
default:
throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break;
Expand Down
59 changes: 26 additions & 33 deletions source/module_ri/conv_coulomb_pot_k.cpp
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Expand Up @@ -11,9 +11,8 @@ namespace Conv_Coulomb_Pot_K
const std::vector<double> & psif)
{
std::vector<double> psik2_ccp(psif.size());
for( size_t ik=0; ik<psif.size(); ++ik ) {
psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik];
}
for( size_t ik=0; ik<psif.size(); ++ik )
{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik]; }
return psik2_ccp;
}

Expand All @@ -25,22 +24,20 @@ namespace Conv_Coulomb_Pot_K
const double hf_Rcut)
{
std::vector<double> psik2_ccp(psif.size());
for (size_t ik = 0; ik < psif.size(); ++ik) {
psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1 - std::cos(k_radial[ik] * hf_Rcut));
}
for (size_t ik = 0; ik < psif.size(); ++ik)
{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1 - std::cos(k_radial[ik] * hf_Rcut)); }
return psik2_ccp;
}


std::vector<double> cal_psi_hse(
std::vector<double> cal_psi_erfc(
const std::vector<double> & psif,
const std::vector<double> & k_radial,
const double hse_omega)
{
std::vector<double> psik2_ccp(psif.size());
for( size_t ik=0; ik<psif.size(); ++ik ) {
psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1-std::exp(-(k_radial[ik]*k_radial[ik])/(4*hse_omega*hse_omega)));
}
for( size_t ik=0; ik<psif.size(); ++ik )
{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1-std::exp(-(k_radial[ik]*k_radial[ik])/(4*hse_omega*hse_omega))); }
return psik2_ccp;
}

Expand All @@ -53,10 +50,9 @@ namespace Conv_Coulomb_Pot_K
const double hf_Rcut)
{
std::vector<double> psik2_ccp(psif.size());
for( size_t ik=0; ik<psif.size(); ++ik ) {
psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * ( std::exp(-(k_radial[ik]*k_radial[ik])/(4*hse_omega*hse_omega)) - std::cos(k_radial[ik] * hf_Rcut) );
}
// psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * ( std::exp(-(k_radial[ik]*k_radial[ik])/(4*hse_omega*hse_omega)) );
for( size_t ik=0; ik<psif.size(); ++ik )
{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * ( std::exp(-(k_radial[ik]*k_radial[ik])/(4*hse_omega*hse_omega)) - std::cos(k_radial[ik] * hf_Rcut) ); }
// { psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * ( std::exp(-(k_radial[ik]*k_radial[ik])/(4*hse_omega*hse_omega)) ); }
return psik2_ccp;
}

Expand All @@ -75,30 +71,28 @@ namespace Conv_Coulomb_Pot_K
psik2_ccp = cal_psi_ccp( orbs.get_psif() ); break;
case Ccp_Type::Hf:
psik2_ccp = cal_psi_hf( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hf_Rcut")); break;
case Ccp_Type::Hse:
psik2_ccp = cal_psi_hse( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hse_omega") ); break;
case Ccp_Type::erf:
case Ccp_Type::Erfc:
psik2_ccp = cal_psi_erfc( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hse_omega") ); break;
case Ccp_Type::Erf:
psik2_ccp = cal_psi_erf( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hse_omega"), parameter.at("hf_Rcut") ); break;
default:
throw( ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__) ); break;
throw( std::string(__FILE__) + " line " + std::to_string(__LINE__) ); break;
}

const double dr = orbs.get_rab().back();
const int Nr = (static_cast<int>(orbs.getNr()*rmesh_times)) | 1;

std::vector<double> rab(Nr);
for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir ) {
rab[ir] = orbs.getRab(ir);
}
for( size_t ir=orbs.getNr(); ir<Nr; ++ir ) {
rab[ir] = dr;
}
for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir )
{ rab[ir] = orbs.getRab(ir); }
for( size_t ir=orbs.getNr(); ir<Nr; ++ir )
{ rab[ir] = dr; }

std::vector<double> r_radial(Nr);
for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir ) {
r_radial[ir] = orbs.getRadial(ir);
}
for( size_t ir=orbs.getNr(); ir<Nr; ++ir ) {
r_radial[ir] = orbs.get_r_radial().back() + (ir - orbs.getNr() + 1) * dr;
}
for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir )
{ r_radial[ir] = orbs.getRadial(ir); }
for( size_t ir=orbs.getNr(); ir<Nr; ++ir )
{ r_radial[ir] = orbs.get_r_radial().back() + (ir - orbs.getNr() + 1) * dr; }

Numerical_Orbital_Lm orbs_ccp;
orbs_ccp.set_orbital_info(
Expand Down Expand Up @@ -126,9 +120,8 @@ namespace Conv_Coulomb_Pot_K
{
for(int ir=orbs.getNr()-1; ir>=0; --ir)
{
if(std::abs(orbs.getPsi(ir))>=psi_threshold) {
return static_cast<double>(ir)/orbs.getNr();
}
if(std::abs(orbs.getPsi(ir))>=psi_threshold)
{ return static_cast<double>(ir)/orbs.getNr(); }
}
return 0.0;
}
Expand Down
4 changes: 2 additions & 2 deletions source/module_ri/conv_coulomb_pot_k.h
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Expand Up @@ -10,8 +10,8 @@ namespace Conv_Coulomb_Pot_K
enum class Ccp_Type{ // parameter:
Ccp, //
Hf, // "hf_Rcut"
Hse, // "hse_omega"
erf}; // "hse_omega"
Erfc, // "hse_omega"
Erf}; // "hse_omega", "hf_Rcut"

template<typename T> T cal_orbs_ccp(
const T &orbs,
Expand Down
6 changes: 5 additions & 1 deletion source/module_ri/exx_lip.hpp
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Expand Up @@ -334,13 +334,17 @@ void Exx_Lip<T, Device>::qkg2_exp(const int ik, const int iq)
this->sum2_factor += this->recip_qkg2[ig] * std::exp(-info.lambda * qkg2);
this->recip_qkg2[ig] = sqrt(this->recip_qkg2[ig]);
}
else if (Conv_Coulomb_Pot_K::Ccp_Type::Hse == info.ccp_type)
else if (Conv_Coulomb_Pot_K::Ccp_Type::Erfc == info.ccp_type)
{
if (std::abs(qkg2) < 1e-10)
{ this->recip_qkg2[ig] = 1.0 / (2 * info.hse_omega); }
else
{ this->recip_qkg2[ig] = sqrt((1 - std::exp(-qkg2 / (4 * info.hse_omega * info.hse_omega))) / qkg2); }
}
else
{
throw( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
}
}
ModuleBase::timer::tick("Exx_Lip", "qkg2_exp");
}
Expand Down
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