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replace array pool with vector
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@dzzz2001
dzzz2001 committed Jan 13, 2025
1 parent 5e193d1 commit 50b692e
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Showing 12 changed files with 182 additions and 120 deletions.
1 change: 1 addition & 0 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_atom.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -112,6 +112,7 @@ void GintAtom::set_phi_dphi(
}

std::vector<double> rly(std::pow(atom_->nwl + 1, 2));
// TODO: replace array_pool with std::vector
ModuleBase::Array_Pool<double> grly(std::pow(atom_->nwl + 1, 2), 3);

for(int im = 0; im < num_mgrids; im++)
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30 changes: 18 additions & 12 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_fvl.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
#include "module_base/array_pool.h"
#include "module_base/global_function.h"
#include "gint_fvl.h"
#include "gint_common.h"
Expand Down Expand Up @@ -28,6 +27,12 @@ void Gint_fvl::cal_fvl_svl_()
#pragma omp parallel
{
PhiOperator phi_op;
std::vector<double> phi;
std::vector<double> phi_vldr3;
std::vector<double> phi_vldr3_DM;
std::vector<double> dphi_x;
std::vector<double> dphi_y;
std::vector<double> dphi_z;
ModuleBase::matrix* fvl_thread = nullptr;
ModuleBase::matrix* svl_thread = nullptr;
if(isforce_)
Expand All @@ -48,24 +53,25 @@ void Gint_fvl::cal_fvl_svl_()
continue;
}
phi_op.set_bgrid(biggrid);
ModuleBase::Array_Pool<double> phi(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> phi_vldr3(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> phi_vldr3_DM(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_x(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_y(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_z(phi_op.get_rows(), phi_op.get_cols());
phi_op.set_phi_dphi(phi.get_ptr_1D(), dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D());
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
phi.resize(phi_len);
phi_vldr3.resize(phi_len);
phi_vldr3_DM.resize(phi_len);
dphi_x.resize(phi_len);
dphi_y.resize(phi_len);
dphi_z.resize(phi_len);
phi_op.set_phi_dphi(phi.data(), dphi_x.data(), dphi_y.data(), dphi_z.data());
for (int is = 0; is < nspin_; is++)
{
phi_op.phi_mul_vldr3(vr_eff_[is], dr3_, phi.get_ptr_1D(), phi_vldr3.get_ptr_1D());
phi_op.phi_mul_dm(phi_vldr3.get_ptr_1D(), *DMRGint_vec_[is], false, phi_vldr3_DM.get_ptr_1D());
phi_op.phi_mul_vldr3(vr_eff_[is], dr3_, phi.data(), phi_vldr3.data());
phi_op.phi_mul_dm(phi_vldr3.data(), *DMRGint_vec_[is], false, phi_vldr3_DM.data());
if(isforce_)
{
phi_op.phi_dot_dphi(phi_vldr3_DM.get_ptr_1D(), dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D(), fvl_thread);
phi_op.phi_dot_dphi(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), fvl_thread);
}
if(isstress_)
{
phi_op.phi_dot_dphi_r(phi_vldr3_DM.get_ptr_1D(), dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D(), svl_thread);
phi_op.phi_dot_dphi_r(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), svl_thread);
}
}
}
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94 changes: 56 additions & 38 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_fvl_meta.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
#include "module_base/array_pool.h"
#include "module_base/global_function.h"
#include "gint_fvl_meta.h"
#include "gint_common.h"
Expand Down Expand Up @@ -28,6 +27,24 @@ void Gint_fvl_meta::cal_fvl_svl_()
#pragma omp parallel
{
PhiOperator phi_op;
std::vector<double> phi;
std::vector<double> phi_vldr3;
std::vector<double> phi_vldr3_DM;
std::vector<double> dphi_x;
std::vector<double> dphi_y;
std::vector<double> dphi_z;
std::vector<double> dphi_x_vldr3;
std::vector<double> dphi_y_vldr3;
std::vector<double> dphi_z_vldr3;
std::vector<double> dphi_x_vldr3_DM;
std::vector<double> dphi_y_vldr3_DM;
std::vector<double> dphi_z_vldr3_DM;
std::vector<double> ddphi_xx;
std::vector<double> ddphi_xy;
std::vector<double> ddphi_xz;
std::vector<double> ddphi_yy;
std::vector<double> ddphi_yz;
std::vector<double> ddphi_zz;
ModuleBase::matrix* fvl_thread = nullptr;
ModuleBase::matrix* svl_thread = nullptr;
if(isforce_)
Expand All @@ -48,50 +65,51 @@ void Gint_fvl_meta::cal_fvl_svl_()
continue;
}
phi_op.set_bgrid(biggrid);
ModuleBase::Array_Pool<double> phi(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_x(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_y(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_z(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> ddphi_xx(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> ddphi_xy(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> ddphi_xz(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> ddphi_yy(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> ddphi_yz(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> ddphi_zz(phi_op.get_rows(), phi_op.get_cols());
phi_op.set_phi_dphi(phi.get_ptr_1D(), dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D());
phi_op.set_ddphi(ddphi_xx.get_ptr_1D(), ddphi_xy.get_ptr_1D(), ddphi_xz.get_ptr_1D(),
ddphi_yy.get_ptr_1D(), ddphi_yz.get_ptr_1D(), ddphi_zz.get_ptr_1D());
ModuleBase::Array_Pool<double> phi_vldr3(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> phi_vldr3_DM(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_x_vldr3(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_y_vldr3(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_z_vldr3(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_x_vldr3_DM(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_y_vldr3_DM(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_z_vldr3_DM(phi_op.get_rows(), phi_op.get_cols());
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
phi.resize(phi_len);
phi_vldr3.resize(phi_len);
phi_vldr3_DM.resize(phi_len);
dphi_x.resize(phi_len);
dphi_y.resize(phi_len);
dphi_z.resize(phi_len);
dphi_x_vldr3.resize(phi_len);
dphi_y_vldr3.resize(phi_len);
dphi_z_vldr3.resize(phi_len);
dphi_x_vldr3_DM.resize(phi_len);
dphi_y_vldr3_DM.resize(phi_len);
dphi_z_vldr3_DM.resize(phi_len);
ddphi_xx.resize(phi_len);
ddphi_xy.resize(phi_len);
ddphi_xz.resize(phi_len);
ddphi_yy.resize(phi_len);
ddphi_yz.resize(phi_len);
ddphi_zz.resize(phi_len);
phi_op.set_phi_dphi(phi.data(), dphi_x.data(), dphi_y.data(), dphi_z.data());
phi_op.set_ddphi(ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(),
ddphi_yy.data(), ddphi_yz.data(), ddphi_zz.data());
for (int is = 0; is < nspin_; is++)
{
phi_op.phi_mul_vldr3(vr_eff_[is], dr3_, phi.get_ptr_1D(), phi_vldr3.get_ptr_1D());
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_x.get_ptr_1D(), dphi_x_vldr3.get_ptr_1D());
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_y.get_ptr_1D(), dphi_y_vldr3.get_ptr_1D());
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_z.get_ptr_1D(), dphi_z_vldr3.get_ptr_1D());
phi_op.phi_mul_dm(phi_vldr3.get_ptr_1D(), *DMRGint_vec_[is], false, phi_vldr3_DM.get_ptr_1D());
phi_op.phi_mul_dm(dphi_x_vldr3.get_ptr_1D(), *DMRGint_vec_[is], false, dphi_x_vldr3_DM.get_ptr_1D());
phi_op.phi_mul_dm(dphi_y_vldr3.get_ptr_1D(), *DMRGint_vec_[is], false, dphi_y_vldr3_DM.get_ptr_1D());
phi_op.phi_mul_dm(dphi_z_vldr3.get_ptr_1D(), *DMRGint_vec_[is], false, dphi_z_vldr3_DM.get_ptr_1D());
phi_op.phi_mul_vldr3(vr_eff_[is], dr3_, phi.data(), phi_vldr3.data());
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_x.data(), dphi_x_vldr3.data());
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_y.data(), dphi_y_vldr3.data());
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_z.data(), dphi_z_vldr3.data());
phi_op.phi_mul_dm(phi_vldr3.data(), *DMRGint_vec_[is], false, phi_vldr3_DM.data());
phi_op.phi_mul_dm(dphi_x_vldr3.data(), *DMRGint_vec_[is], false, dphi_x_vldr3_DM.data());
phi_op.phi_mul_dm(dphi_y_vldr3.data(), *DMRGint_vec_[is], false, dphi_y_vldr3_DM.data());
phi_op.phi_mul_dm(dphi_z_vldr3.data(), *DMRGint_vec_[is], false, dphi_z_vldr3_DM.data());
if(isforce_)
{
phi_op.phi_dot_dphi(phi_vldr3_DM.get_ptr_1D(), dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D(), fvl_thread);
phi_op.phi_dot_dphi(dphi_x_vldr3_DM.get_ptr_1D(), ddphi_xx.get_ptr_1D(), ddphi_xy.get_ptr_1D(), ddphi_xz.get_ptr_1D(), fvl_thread);
phi_op.phi_dot_dphi(dphi_y_vldr3_DM.get_ptr_1D(), ddphi_xy.get_ptr_1D(), ddphi_yy.get_ptr_1D(), ddphi_yz.get_ptr_1D(), fvl_thread);
phi_op.phi_dot_dphi(dphi_z_vldr3_DM.get_ptr_1D(), ddphi_xz.get_ptr_1D(), ddphi_yz.get_ptr_1D(), ddphi_zz.get_ptr_1D(), fvl_thread);
phi_op.phi_dot_dphi(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), fvl_thread);
phi_op.phi_dot_dphi(dphi_x_vldr3_DM.data(), ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(), fvl_thread);
phi_op.phi_dot_dphi(dphi_y_vldr3_DM.data(), ddphi_xy.data(), ddphi_yy.data(), ddphi_yz.data(), fvl_thread);
phi_op.phi_dot_dphi(dphi_z_vldr3_DM.data(), ddphi_xz.data(), ddphi_yz.data(), ddphi_zz.data(), fvl_thread);
}
if(isstress_)
{
phi_op.phi_dot_dphi_r(phi_vldr3_DM.get_ptr_1D(), dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D(), svl_thread);
phi_op.phi_dot_dphi_r(dphi_x_vldr3_DM.get_ptr_1D(), ddphi_xx.get_ptr_1D(), ddphi_xy.get_ptr_1D(), ddphi_xz.get_ptr_1D(), svl_thread);
phi_op.phi_dot_dphi_r(dphi_y_vldr3_DM.get_ptr_1D(), ddphi_xy.get_ptr_1D(), ddphi_yy.get_ptr_1D(), ddphi_yz.get_ptr_1D(), svl_thread);
phi_op.phi_dot_dphi_r(dphi_z_vldr3_DM.get_ptr_1D(), ddphi_xz.get_ptr_1D(), ddphi_yz.get_ptr_1D(), ddphi_zz.get_ptr_1D(), svl_thread);
phi_op.phi_dot_dphi_r(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), svl_thread);
phi_op.phi_dot_dphi_r(dphi_x_vldr3_DM.data(), ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(), svl_thread);
phi_op.phi_dot_dphi_r(dphi_y_vldr3_DM.data(), ddphi_xy.data(), ddphi_yy.data(), ddphi_yz.data(), svl_thread);
phi_op.phi_dot_dphi_r(dphi_z_vldr3_DM.data(), ddphi_xz.data(), ddphi_yz.data(), ddphi_zz.data(), svl_thread);
}
}
}
Expand Down
3 changes: 3 additions & 0 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_info.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,9 @@ GintInfo::GintInfo(
unitcell_info_ = std::make_shared<UnitCellInfo>(ucell_->a1 * ucell_->lat0, ucell_->a2 * ucell_->lat0, ucell_->a3 * ucell_->lat0,
nbx, nby, nbz, nmx, nmy, nmz);

biggrid_info_ = unitcell_info_->get_biggrid_info();
meshgrid_info_ = biggrid_info_->get_meshgrid_info();

// initialize the divide information
divide_info_ = std::make_shared<DivideInfo>(startidx_bx, startidx_by, startidx_bz,
nbx_local, nby_local, nbz_local, unitcell_info_, false);
Expand Down
8 changes: 7 additions & 1 deletion source/module_hamilt_lcao/module_gint/new_grid_tech/gint_info.h
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Original file line number Diff line number Diff line change
Expand Up @@ -31,7 +31,7 @@ class GintInfo
// getter functions
std::vector<std::shared_ptr<BigGrid>> get_biggrids() const { return biggrids_; };
double get_local_mgrid_num() const { return localcell_info_->get_mgrid_num(); };
double get_mgrid_volume() const { return unitcell_info_->get_meshgrid_info()->get_volume(); };
double get_mgrid_volume() const { return meshgrid_info_->get_volume(); };

//=========================================
// functions about hcontainer
Expand All @@ -51,6 +51,12 @@ class GintInfo
// the unitcell information
std::shared_ptr<const UnitCellInfo> unitcell_info_;

// the biggrid information
std::shared_ptr<const BigGridInfo> biggrid_info_;

// the meshgrid information
std::shared_ptr<const MeshGridInfo> meshgrid_info_;

// the divide information
std::shared_ptr<const DivideInfo> divide_info_;

Expand Down
14 changes: 8 additions & 6 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_rho.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
#include "module_base/array_pool.h"
#include "module_base/global_function.h"
#include "gint_rho.h"
#include "gint_common.h"
Expand Down Expand Up @@ -28,6 +27,8 @@ void Gint_rho::cal_rho_()
#pragma omp parallel
{
PhiOperator phi_op;
std::vector<double> phi;
std::vector<double> phi_DMR;
#pragma omp for schedule(dynamic)
for(const auto& biggrid: gint_info_->get_biggrids())
{
Expand All @@ -36,13 +37,14 @@ void Gint_rho::cal_rho_()
continue;
}
phi_op.set_bgrid(biggrid);
ModuleBase::Array_Pool<double> phi(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> phi_DMR(phi_op.get_rows(), phi_op.get_cols());
phi_op.set_phi(phi.get_ptr_1D());
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
phi.resize(phi_len);
phi_DMR.resize(phi_len);
phi_op.set_phi(phi.data());
for (int is = 0; is < nspin_; is++)
{
phi_op.phi_mul_dm(phi.get_ptr_1D(), *DMRGint_vec_[is], true, phi_DMR.get_ptr_1D());
phi_op.phi_dot_phi_dm(phi.get_ptr_1D(), phi_DMR.get_ptr_1D(), rho_[is]);
phi_op.phi_mul_dm(phi.data(), *DMRGint_vec_[is], true, phi_DMR.data());
phi_op.phi_dot_phi_dm(phi.data(), phi_DMR.data(), rho_[is]);
}
}
}
Expand Down
34 changes: 20 additions & 14 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_tau.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
#include "module_base/array_pool.h"
#include "module_base/global_function.h"
#include "gint_tau.h"
#include "gint_common.h"
Expand Down Expand Up @@ -28,6 +27,12 @@ void Gint_tau::cal_tau_()
#pragma omp parallel
{
PhiOperator phi_op;
std::vector<double> dphi_x;
std::vector<double> dphi_y;
std::vector<double> dphi_z;
std::vector<double> dphi_x_DM;
std::vector<double> dphi_y_DM;
std::vector<double> dphi_z_DM;
#pragma omp for schedule(dynamic)
for(const auto& biggrid: gint_info_->get_biggrids())
{
Expand All @@ -36,21 +41,22 @@ void Gint_tau::cal_tau_()
continue;
}
phi_op.set_bgrid(biggrid);
ModuleBase::Array_Pool<double> dphi_x(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_y(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_z(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_x_DM(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_y_DM(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> dphi_z_DM(phi_op.get_rows(), phi_op.get_cols());
phi_op.set_phi_dphi(nullptr, dphi_x.get_ptr_1D(), dphi_y.get_ptr_1D(), dphi_z.get_ptr_1D());
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
dphi_x.resize(phi_len);
dphi_y.resize(phi_len);
dphi_z.resize(phi_len);
dphi_x_DM.resize(phi_len);
dphi_y_DM.resize(phi_len);
dphi_z_DM.resize(phi_len);
phi_op.set_phi_dphi(nullptr, dphi_x.data(), dphi_y.data(), dphi_z.data());
for (int is = 0; is < nspin_; is++)
{
phi_op.phi_mul_dm(dphi_x.get_ptr_1D(), *DMRGint_vec_[is], true, dphi_x_DM.get_ptr_1D());
phi_op.phi_mul_dm(dphi_y.get_ptr_1D(), *DMRGint_vec_[is], true, dphi_y_DM.get_ptr_1D());
phi_op.phi_mul_dm(dphi_z.get_ptr_1D(), *DMRGint_vec_[is], true, dphi_z_DM.get_ptr_1D());
phi_op.phi_dot_phi_dm(dphi_x.get_ptr_1D(), dphi_x_DM.get_ptr_1D(), kin_[is]);
phi_op.phi_dot_phi_dm(dphi_y.get_ptr_1D(), dphi_y_DM.get_ptr_1D(), kin_[is]);
phi_op.phi_dot_phi_dm(dphi_z.get_ptr_1D(), dphi_z_DM.get_ptr_1D(), kin_[is]);
phi_op.phi_mul_dm(dphi_x.data(), *DMRGint_vec_[is], true, dphi_x_DM.data());
phi_op.phi_mul_dm(dphi_y.data(), *DMRGint_vec_[is], true, dphi_y_DM.data());
phi_op.phi_mul_dm(dphi_z.data(), *DMRGint_vec_[is], true, dphi_z_DM.data());
phi_op.phi_dot_phi_dm(dphi_x.data(), dphi_x_DM.data(), kin_[is]);
phi_op.phi_dot_phi_dm(dphi_y.data(), dphi_y_DM.data(), kin_[is]);
phi_op.phi_dot_phi_dm(dphi_z.data(), dphi_z_DM.data(), kin_[is]);
}
}
}
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14 changes: 8 additions & 6 deletions source/module_hamilt_lcao/module_gint/new_grid_tech/gint_vl.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
#include "module_base/array_pool.h"
#include "module_base/blas_connector.h"
#include "gint_common.h"
#include "gint_vl.h"
Expand Down Expand Up @@ -32,6 +31,8 @@ void Gint_vl::cal_hRGint_()
#pragma omp parallel
{
PhiOperator phi_op;
std::vector<double> phi;
std::vector<double> phi_vldr3;
HContainer<double> hRGint_local(*hRGint_);
#pragma omp for schedule(dynamic)
for(const auto& biggrid: gint_info_->get_biggrids())
Expand All @@ -41,11 +42,12 @@ void Gint_vl::cal_hRGint_()
continue;
}
phi_op.set_bgrid(biggrid);
ModuleBase::Array_Pool<double> phi(phi_op.get_rows(), phi_op.get_cols());
ModuleBase::Array_Pool<double> phi_vldr3(phi_op.get_rows(), phi_op.get_cols());
phi_op.set_phi(phi.get_ptr_1D());
phi_op.phi_mul_vldr3(vr_eff_, dr3_, phi.get_ptr_1D(), phi_vldr3.get_ptr_1D());
phi_op.phi_mul_phi_vldr3(phi.get_ptr_1D(), phi_vldr3.get_ptr_1D(), &hRGint_local);
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
phi.resize(phi_len);
phi_vldr3.resize(phi_len);
phi_op.set_phi(phi.data());
phi_op.phi_mul_vldr3(vr_eff_, dr3_, phi.data(), phi_vldr3.data());
phi_op.phi_mul_phi_vldr3(phi.data(), phi_vldr3.data(), &hRGint_local);
}
#pragma omp critical
{
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