TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-31 08:36:11 +01:00
Code Issues Projects Releases Wiki Activity

Shadowing variables

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
org/qmckl_jastrow.org
View File

@ -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 );
}
int64_t k = 0;
int64_t kk = 0;
for (int i = 0; i < elec_num; ++i) {
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[k + elec_pairs] = exp(-rescale_factor_ee * \
// een_rescaled_e_ij(kk, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw));
een_rescaled_e_ij[kk + elec_pairs] = exp(-rescale_factor_ee * \
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.
for ( int l = 1; l < (cord_num+1); ++l) {
k = 0;
int k = 0;
for (int i = 0; i < elec_num; ++i) {
for (int j = 0; j < i; ++j) {
x = een_rescaled_e_ij[k + l*elec_pairs];