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This commit is contained in:
Anthony Scemama 2024-12-13 03:10:10 +01:00
parent 71de52c39f
commit 85e1261916
1 changed files with 25 additions and 3 deletions
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26
org/qmckl_jastrow_champ.org
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@ -2445,14 +2445,18 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_hpc (
{
#endif
qmckl_exit_code rc = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp for
#endif
for (int64_t k=0 ; k<walk_num ; ++k)
{
rc |= qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num,
&(coord[k*elec_num]), sze, &(coord[k*elec_num]), sze,
&(ee_distance_rescaled[k*elec_num2]), elec_num, rescale_factor_ee);
}
#ifdef HAVE_OPENMP
#pragma omp critical
#endif
result |= rc;
#ifdef HAVE_OPENMP
}
@ -2802,10 +2806,14 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_hpc (
const int64_t elec_num2= elec_num*elec_num*4;
qmckl_exit_code result = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp parallel
#endif
{
qmckl_exit_code rc = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp for
#endif
for (int64_t k=0 ; k<walk_num ; ++k)
{
rc |= qmckl_distance_rescaled_gl(context, 'T', 'T', elec_num, elec_num,
@ -2814,7 +2822,9 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_hpc (
&(ee_distance_rescaled_gl[k*elec_num2]), elec_num,
rescale_factor_ee);
}
#ifdef HAVE_OPENMP
#pragma omp critical
#endif
result |= rc;
}
return result;
@ -4824,10 +4834,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc (
const int64_t sze = elec_num*walk_num;
qmckl_exit_code result = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp parallel
#endif
{
qmckl_exit_code rc = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp for
#endif
for (int64_t k=0 ; k<walk_num ; ++k)
{
for (int64_t a=0 ; a<nucl_num ; ++a) {
@ -4839,7 +4853,9 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc (
rescale_factor_en[type_nucl_vector[a]]);
}
}
#ifdef HAVE_OPENMP
#pragma omp critical
#endif
result |= rc;
}
return result;
@ -5269,10 +5285,14 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc (
const int64_t sze = elec_num*walk_num;
qmckl_exit_code result = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp parallel
#endif
{
qmckl_exit_code rc = QMCKL_SUCCESS;
#ifdef HAVE_OPENMP
#pragma omp for
#endif
for (int64_t k=0 ; k<walk_num ; ++k)
{
for (int64_t a=0 ; a<nucl_num ; ++a) {
@ -5284,7 +5304,9 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc (
rescale_factor_en[type_nucl_vector[a]]);
}
}
#ifdef HAVE_OPENMP
#pragma omp critical
#endif
result |= rc;
}
return result;
@ -7588,7 +7610,9 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
assert (elec_dist_gl2 != NULL);
assert (elec_dist_gl3 != NULL);
#ifdef HAVE_OPENMP
#pragma omp parallel for
#endif
for (int64_t nw = 0; nw < walk_num; ++nw) {
double rij_inv[elec_num];
for (int64_t j = 0; j < elec_num; ++j) {
@ -7873,8 +7897,6 @@ print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2])
&(temp_coord[0][0][0]),
walk_num*3*elec_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_context_touch(context);
assert(rc == QMCKL_SUCCESS);
// Call the provided function
rc = qmckl_get_jastrow_champ_een_distance_rescaled_e(context,