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Update LCAO_hamilt.hpp #5580

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Nov 25, 2024
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Update LCAO_hamilt.hpp #5580

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64 changes: 39 additions & 25 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp
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Original file line number Diff line number Diff line change
@@ -1,8 +1,4 @@
//=======================
// AUTHOR : Peize Lin
#include "module_parameter/parameter.h"
// DATE : 2022-09-13
//=======================

#ifndef LCAO_HAMILT_HPP
#define LCAO_HAMILT_HPP
Expand All @@ -23,6 +19,7 @@

#ifdef __EXX
// Peize Lin add 2022.09.13

template <typename Tdata>
void sparse_format::cal_HR_exx(
const Parallel_Orbitals& pv,
Expand All @@ -31,8 +28,8 @@ void sparse_format::cal_HR_exx(
const double& sparse_threshold,
const int (&nmp)[3],
const std::vector<std::map<int,
std::map<std::pair<int, std::array<int, 3>>,
RI::Tensor<Tdata>>>>& Hexxs) {
std::map<std::pair<int, std::array<int, 3>>,
RI::Tensor<Tdata>>>>& Hexxs) {
ModuleBase::TITLE("sparse_format", "cal_HR_exx");
ModuleBase::timer::tick("sparse_format", "cal_HR_exx");

Expand All @@ -45,7 +42,7 @@ void sparse_format::cal_HR_exx(
.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.a1), // too bad to use GlobalC here,
RI_Util::Vector3_to_array3(GlobalC::ucell.a2),
RI_Util::Vector3_to_array3(GlobalC::ucell.a3)};

Expand All @@ -58,18 +55,22 @@ void sparse_format::cal_HR_exx(
? std::vector<int>{current_spin}
: std::vector<int>{0, 1, 2, 3};

for (const int is: is_list) {
for (const int is: is_list)
{
int is0_b = 0;
int is1_b = 0;
std::tie(is0_b, is1_b) = RI_2D_Comm::split_is_block(is);

if (Hexxs.empty()) {
if (Hexxs.empty())
{
break;
}

for (const auto& HexxA: Hexxs[is]) {
for (const auto& HexxA: Hexxs[is])
{
const int iat0 = HexxA.first;
for (const auto& HexxB: HexxA.second) {
for (const auto& HexxB: HexxA.second)
{
const int iat1 = HexxB.first.first;

const Abfs::Vector3_Order<int> R = RI_Util::array3_to_Vector3(
Expand All @@ -81,47 +82,60 @@ void sparse_format::cal_HR_exx(

const RI::Tensor<Tdata>& Hexx = HexxB.second;

for (size_t iw0 = 0; iw0 < Hexx.shape[0]; ++iw0) {
for (size_t iw0 = 0; iw0 < Hexx.shape[0]; ++iw0)
{
const int iwt0 = RI_2D_Comm::get_iwt(iat0, iw0, is0_b);
const int iwt0_local = pv.global2local_row(iwt0);

if (iwt0_local < 0) {
if (iwt0_local < 0)
{
continue;
}

for (size_t iw1 = 0; iw1 < Hexx.shape[1]; ++iw1) {
for (size_t iw1 = 0; iw1 < Hexx.shape[1]; ++iw1)
{
const int iwt1 = RI_2D_Comm::get_iwt(iat1, iw1, is1_b);
const int iwt1_local = pv.global2local_col(iwt1);

if (iwt1_local < 0) {
if (iwt1_local < 0)
{
continue;
}

if (std::abs(Hexx(iw0, iw1)) > sparse_threshold) {
if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 2) {
if (std::abs(Hexx(iw0, iw1)) > sparse_threshold)
{
if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 2)
{
auto& HR_sparse_ptr
= HS_Arrays
.HR_sparse[current_spin][R][iwt0];
double& HR_sparse = HR_sparse_ptr[iwt1];
HR_sparse += RI::Global_Func::convert<double>(
frac * Hexx(iw0, iw1));
if (std::abs(HR_sparse) <= sparse_threshold) {
if (std::abs(HR_sparse) <= sparse_threshold)
{
HR_sparse_ptr.erase(iwt1);
}
} else if (PARAM.inp.nspin == 4) {
}
else if (PARAM.inp.nspin == 4)
{
auto& HR_sparse_ptr
= HS_Arrays.HR_soc_sparse[R][iwt0];

std::complex<double>& HR_sparse
= HR_sparse_ptr[iwt1];

HR_sparse += RI::Global_Func::convert<
std::complex<double>>(frac
* Hexx(iw0, iw1));
if (std::abs(HR_sparse) <= sparse_threshold) {
std::complex<double>>(frac * Hexx(iw0, iw1));

if (std::abs(HR_sparse) <= sparse_threshold)
{
HR_sparse_ptr.erase(iwt1);
}
} else {
throw std::invalid_argument(
std::string(__FILE__) + " line "
}
else
{
throw std::invalid_argument(std::string(__FILE__) + " line "
+ std::to_string(__LINE__));
}
}
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