Skip to content

add Sphere truction of coulomb in HF/PBE0 #170

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
dyzheng merged 1 commit into from
Jul 27, 2022
Merged

add Sphere truction of coulomb in HF/PBE0 #170

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
19 changes: 18 additions & 1 deletion source/src_ri/conv_coulomb_pot_k.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
#include "conv_coulomb_pot_k.h"
#include "../module_base/constants.h"
#include "../module_orbital/ORB_atomic_lm.h"

#include "../src_pw/global.h"
std::vector<double> Conv_Coulomb_Pot_K::cal_psi_ccp( const std::vector<double> & psif )
{
std::vector<double> psik2_ccp(psif.size());
Expand All @@ -10,6 +10,21 @@ std::vector<double> Conv_Coulomb_Pot_K::cal_psi_ccp( const std::vector<double> &
return psik2_ccp;
}

// rongshi add 2022-07-27
// Sphere truction -- Spencer
std::vector<double> Conv_Coulomb_Pot_K::cal_psi_hf(const std::vector<double> &psif,
const std::vector<double> &k_radial,
const double omega = 0)
{
double Rc = pow(0.75 * GlobalC::kv.nks * GlobalC::ucell.omega / (ModuleBase::PI), 0.3333334);
// cout << "hf_Rc: " << Rc << endl;
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] * Rc));
return psik2_ccp;
}


std::vector<double> Conv_Coulomb_Pot_K::cal_psi_hse(
const std::vector<double> & psif,
const std::vector<double> & k_radial,
Expand All @@ -35,6 +50,8 @@ Numerical_Orbital_Lm Conv_Coulomb_Pot_K::cal_orbs_ccp<Numerical_Orbital_Lm>(
{
case Ccp_Type::Ccp:
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()); break;
case Ccp_Type::Hse:
psik2_ccp = cal_psi_hse( orbs.get_psif(), orbs.get_k_radial(), parameter.at("hse_omega") ); break;
default:
Expand Down
7 changes: 6 additions & 1 deletion source/src_ri/conv_coulomb_pot_k.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,8 @@ class Conv_Coulomb_Pot_K
public:

enum class Ccp_Type{ // parameter:
Ccp, //
Ccp, //
Hf, //
Hse}; // "hse_omega"

template<typename T> static T cal_orbs_ccp(
Expand All @@ -35,6 +36,10 @@ class Conv_Coulomb_Pot_K
private:

static std::vector<double> cal_psi_ccp( const std::vector<double> & psif );

static std::vector<double> cal_psi_hf(const std::vector<double> &psif,
const std::vector<double> &k_radial,
const double omega);

static std::vector<double> cal_psi_hse(
const std::vector<double> & psif,
Expand Down
3 changes: 2 additions & 1 deletion source/src_ri/exx_lcao.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -643,8 +643,9 @@ gettimeofday( &t_start, NULL);
switch(info.hybrid_type)
{
case Exx_Global::Hybrid_Type::HF:
abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times); break;
case Exx_Global::Hybrid_Type::PBE0:
abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, info.ccp_rmesh_times ); break;
abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times ); break;
case Exx_Global::Hybrid_Type::HSE:
abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",info.hse_omega}}, info.ccp_rmesh_times ); break;
default:
Expand Down