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Fix: change R in LCAO_Hamilt::calculate_HR_exx_sparse(), to alleviate the output Hexx(R) errors for few k-points #2749

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merged 3 commits into from
Jul 25, 2023
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Fix: change R in LCAO_Hamilt::calculate_HR_exx_sparse(), to alleviate the output Hexx(R) errors for few k-points #2749

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f17a919
Fix: change R in LCAO_Hamilt::calculate_HR_exx_sparse(), to alleviate…
PeizeLin Jul 20, 2023
0c5eba3
Merge branch 'develop' into out_HexxR
PeizeLin Jul 23, 2023
b44fc4d
Merge branch 'develop' into out_HexxR
mohanchen Jul 25, 2023
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25 changes: 18 additions & 7 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -13,8 +13,11 @@
#include "module_base/timer.h"

#include <RI/global/Global_Func-2.h>
#include <RI/ri/Cell_Nearest.h>

#include <array>
#include <vector>
#include <map>
#include <string>
#include <stdexcept>

Expand All @@ -31,6 +34,18 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(

const Tdata frac = GlobalC::exx_info.info_global.hybrid_alpha;

std::map<int,std::array<double,3>> atoms_pos;
for(int iat=0; iat<GlobalC::ucell.nat; ++iat)
atoms_pos[iat] = RI_Util::Vector3_to_array3( GlobalC::ucell.atoms[ GlobalC::ucell.iat2it[iat] ].tau[ GlobalC::ucell.iat2ia[iat] ] );
const std::array<std::array<double,3>,3> latvec
= {RI_Util::Vector3_to_array3(GlobalC::ucell.a1),
RI_Util::Vector3_to_array3(GlobalC::ucell.a2),
RI_Util::Vector3_to_array3(GlobalC::ucell.a3)};
const std::array<int,3> Rs_period = {nmp[0], nmp[1], nmp[2]};

RI::Cell_Nearest<int,int,3,double,3> cell_nearest;
cell_nearest.init(atoms_pos, latvec, Rs_period);

const std::vector<int> is_list = (GlobalV::NSPIN!=4) ? std::vector<int>{current_spin} : std::vector<int>{0,1,2,3};
for(const int is : is_list)
{
Expand All @@ -42,7 +57,9 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(
for(const auto &HexxB : HexxA.second)
{
const int iat1 = HexxB.first.first;
const Abfs::Vector3_Order<int> R = ModuleBase::Vector3<int>(HexxB.first.second);
const Abfs::Vector3_Order<int> R = RI_Util::array3_to_Vector3(
cell_nearest.get_cell_nearest_discrete(iat0, iat1, HexxB.first.second));
this->LM->all_R_coor.insert(R);
const RI::Tensor<Tdata> &Hexx = HexxB.second;
for(size_t iw0=0; iw0<Hexx.shape[0]; ++iw0)
{
Expand Down Expand Up @@ -84,12 +101,6 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(
}
}

const Abfs::Vector3_Order<int> Rs_period(nmp[0], nmp[1], nmp[2]);
for(int Rx=0; Rx<Rs_period.x; ++Rx)
for(int Ry=0; Ry<Rs_period.y; ++Ry)
for(int Rz=0; Rz<Rs_period.z; ++Rz)
this->LM->all_R_coor.insert(Abfs::Vector3_Order<int>{Rx,Ry,Rz} % Rs_period);

ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse");
}

Expand Down