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Perf: modify openmp strategy in module_gint #5898

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Merged
merged 1 commit into from
Feb 13, 2025
+7 −7
Merged

Perf: modify openmp strategy in module_gint #5898

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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_gint/gint_force_cpu_interface.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,7 @@ void Gint::gint_kernel_force(Gint_inout* inout) {
std::vector<int> block_index(max_size+1,0);
std::vector<int> block_size(max_size,0);
std::vector<double> vldr3(this->bxyz,0.0);
#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++) {
const int na_grid = this->gridt->how_many_atoms[grid_index];
if (na_grid == 0) {
Expand Down Expand Up @@ -153,7 +153,7 @@ void Gint::gint_kernel_force_meta(Gint_inout* inout) {
std::vector<int> block_size(max_size,0);
std::vector<double> vldr3(this->bxyz,0.0);
std::vector<double> vkdr3(this->bxyz,0.0);
#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++) {
const int na_grid = this->gridt->how_many_atoms[grid_index];
if (na_grid == 0) {
Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_gint/gint_rho_cpu_interface.cpp
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Expand Up @@ -16,7 +16,7 @@ void Gint::gint_kernel_rho(Gint_inout* inout) {
std::vector<int> block_index(max_size+1, 0);
std::vector<int> block_size(max_size, 0);
std::vector<int> vindex(this->bxyz, 0);
#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++)
{
const int na_grid = this->gridt->how_many_atoms[grid_index];
Expand Down Expand Up @@ -102,7 +102,7 @@ void Gint::gint_kernel_tau(Gint_inout* inout) {
std::vector<int> block_index(max_size+1, 0);
std::vector<int> block_size(max_size, 0);
std::vector<int> vindex(bxyz, 0);
#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++)
{
const int na_grid = this->gridt->how_many_atoms[grid_index];
Expand Down
6 changes: 3 additions & 3 deletions source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp
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Expand Up @@ -24,7 +24,7 @@ void Gint::gint_kernel_vlocal(Gint_inout* inout) {
std::vector<int> block_index(max_size+1,0);
std::vector<int> block_size(max_size,0);
std::vector<double> vldr3(this->bxyz,0.0);
#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++) {
const int na_grid = this->gridt->how_many_atoms[grid_index];
if (na_grid == 0) {
Expand Down Expand Up @@ -119,7 +119,7 @@ void Gint::gint_kernel_dvlocal(Gint_inout* inout) {
std::vector<int> block_index(max_size+1,0);
std::vector<int> block_size(max_size,0);
std::vector<double> vldr3(this->bxyz,0.0);
#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++) {
const int na_grid = this->gridt->how_many_atoms[grid_index];
if (na_grid == 0) {
Expand Down Expand Up @@ -217,7 +217,7 @@ void Gint::gint_kernel_vlocal_meta(Gint_inout* inout) {
std::vector<double> vldr3(this->bxyz,0.0);
std::vector<double> vkdr3(this->bxyz,0.0);

#pragma omp for
#pragma omp for schedule(dynamic)
for (int grid_index = 0; grid_index < this->nbxx; grid_index++) {
const int na_grid = this->gridt->how_many_atoms[grid_index];
if (na_grid == 0) {
Expand Down
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