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Shadowing variables

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This commit is contained in:
Anthony Scemama 2023-01-26 18:19:24 +01:00
parent 93083fbdfe
commit 858ea62a0a
1 changed files with 5 additions and 5 deletions
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@ -5023,13 +5023,13 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 ); een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 );
} }
int64_t k = 0; int64_t kk = 0;
for (int i = 0; i < elec_num; ++i) { for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < i; ++j) { for (int j = 0; j < i; ++j) {
// een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw)); // een_rescaled_e_ij(kk, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw));
een_rescaled_e_ij[k + elec_pairs] = exp(-rescale_factor_ee * \ een_rescaled_e_ij[kk + elec_pairs] = exp(-rescale_factor_ee * \
ee_distance[j + i*elec_num + nw*(elec_num*elec_num)]); ee_distance[j + i*elec_num + nw*(elec_num*elec_num)]);
k = k + 1; kk += 1;
} }
} }
@ -5052,7 +5052,7 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
// Up to here it should work. // Up to here it should work.
for ( int l = 1; l < (cord_num+1); ++l) { for ( int l = 1; l < (cord_num+1); ++l) {
k = 0; int k = 0;
for (int i = 0; i < elec_num; ++i) { for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < i; ++j) { for (int j = 0; j < i; ++j) {
x = een_rescaled_e_ij[k + l*elec_pairs]; x = een_rescaled_e_ij[k + l*elec_pairs];