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Merged
AroundPeking merged 1 commit into from
Dec 25, 2025
Merged

out_unshrinked_Vs #2

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6 changes: 6 additions & 0 deletions source/module_io/read_input_item_exx_dftu.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -306,6 +306,12 @@ void ReadInput::item_exx()
read_sync_double(input.shrink_LU_inv_thr);
this->add_item(item);
}
{
Input_Item item("out_unshrinked_v");
item.annotation = "whether to output the large Vq matrix in unshrinked auxiliary basis";
read_sync_bool(input.out_unshrinked_v);
this->add_item(item);
}
{
Input_Item item("exx_rotate_abfs");
item.annotation = "whether to rotate auxiliary basis for Coulomb calculation";
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1 change: 1 addition & 0 deletions source/module_parameter/input_parameter.h
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Expand Up @@ -563,6 +563,7 @@ struct Input_para
double shrink_abfs_pca_thr = -1; ///< threshold to shrink auxiliary basis for GW/RPA
double shrink_LU_inv_thr
= 1e-6; ///< threshold to get inverse of overlap matrix by LU decomposition in auxiliary basis representation
bool out_unshrinked_v = false; ///< whether to output the large Vq matrix in unshrinked auxiliary basis
double Cs_inv_thr = -1; ///< threshold to inverse Vq in abfs for generating Cs
bool exx_rotate_abfs = false; ///< whether to rotate auxiliary basis for Coulomb calculation
double exx_multip_moments_threshold = 1e-10; ///< threshold to screen multipole moments in Coulomb calculation
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63 changes: 52 additions & 11 deletions source/module_ri/RPA_LRI.hpp
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Expand Up @@ -57,36 +57,44 @@ void RPA_LRI<T, Tdata>::cal_large_Cs(const UnitCell& ucell, const LCAO_Orbitals&
if (!exx_lri_rpa)
exx_lri_rpa = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
exx_lri_rpa->init(mpi_comm, ucell, kv, orb);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "exx_lri_rpa->init");
this->abfs = exx_lri_rpa->abfs;
this->abfs_ccp = exx_lri_rpa->abfs_ccp;
std::vector<TA> atoms(ucell.nat);
for (int iat = 0; iat < ucell.nat; ++iat)
{
atoms[iat] = iat;
}
const std::array<Tcell, Ndim> period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]};

const std::array<Tcell, Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell, orb_cutoff_);

const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Cs
= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
std::map<TA, TatomR> atoms_pos;
for (int iat = 0; iat < ucell.nat; ++iat)
atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
const std::array<TatomR, Ndim> latvec = {RI_Util::Vector3_to_array3(ucell.a1),
RI_Util::Vector3_to_array3(ucell.a2),
RI_Util::Vector3_to_array3(ucell.a3)};
const std::array<Tcell, Ndim> period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]};
this->exx_lri_rpa->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
this->exx_lri_rpa->cv.set_orbitals(ucell,
orb,
this->lcaos,
exx_lri_rpa->abfs,
exx_lri_rpa->abfs_ccp,
this->info.kmesh_times,
this->MGT,
this->MGT, // get MGT from exx_lri_rpa and used in `cal_abfs_overlap`
true,
true);

const std::array<Tcell, Ndim> period_Vs
= LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "before cal_large_Vs");
std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_cut_IJR
= exx_lri_rpa->cv.cal_Vs(ucell, list_As_Vs.first, list_As_Vs.second[0], {{"writable_Vws", true}});
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "cal_large_Vs");

const std::array<Tcell, Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell, orb_cutoff_);
const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Cs
= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
Cs_dCs = exx_lri_rpa->cv.cal_Cs_dCs(ucell,
Expand All @@ -97,13 +105,46 @@ void RPA_LRI<T, Tdata>::cal_large_Cs(const UnitCell& ucell, const LCAO_Orbitals&
{"writable_dCws", true},
{"writable_Vws", false},
{"writable_dVws", false}});
std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs = std::get<0>(Cs_dCs);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "cal_large_Cs");

std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> tmp;
if (PARAM.inp.out_unshrinked_v)
{
this->Vs_period = RI::RI_Tools::cal_period(Vs_cut_IJR, period);
Vs_cut_IJR.clear();
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "Vs_period");
// MPI: {ia0, {ia1, R}} to {ia0, ia1}
const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, TC>>>> list_As_Vs_atoms
= RI::Distribute_Equally::distribute_atoms(this->mpi_comm, atoms, period_Vs, 2, false);
const auto list_A0_pair_R = list_As_Vs_atoms.first;
const auto list_A1_pair_R = list_As_Vs_atoms.second[0];
std::set<TA> atoms00;
std::set<TA> atoms01;
for (const auto& I: list_A0_pair_R)
{
atoms00.insert(I);
}
for (const auto& JR: list_A1_pair_R)
{
atoms01.insert(JR.first);
}

this->Vs_period = RI_2D_Comm::comm_map2_first(this->mpi_comm, this->Vs_period, atoms00, atoms01);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "Vs_period_comm");

this->out_coulomb_k(ucell, this->Vs_period, "coulomb_unshrinked_cut_", exx_lri_rpa);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "out_large_Vs");
this->Vs_period.clear();
this->Vs_period.swap(tmp);
}

std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs = std::get<0>(Cs_dCs);
this->Cs_period = RI::RI_Tools::cal_period(Cs, period);
this->Cs_period = exx_lri_rpa->exx_lri.post_2D.set_tensors_map2(this->Cs_period);
this->out_Cs(ucell, this->Cs_period, "Cs_data_");
Cs_period.clear();
Cs_period.swap(tmp);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "out_large_Cs");
this->Cs_period.clear();
this->Cs_period.swap(tmp);
delete exx_lri_rpa;
exx_lri_rpa = nullptr;
malloc_trim(0);
Expand Down Expand Up @@ -347,7 +388,7 @@ void RPA_LRI<T, Tdata>::out_for_RPA(const UnitCell& ucell,

const std::array<Tcell, Ndim> period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]};
this->Vs_period = RI::RI_Tools::cal_period(Vs_full_IJ, period);
this->out_coulomb_k(ucell, Vs_full_IJ, "coulomb_mat_", exx_full_coulomb);
this->out_coulomb_k(ucell, this->Vs_period, "coulomb_mat_", exx_full_coulomb);
Vs_period.clear();
Vs_period.swap(tmp);
Cs.clear();
Expand Down
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