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fix reorder of nex function

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Gianfranco Abrusci 2022-02-16 18:13:57 +01:00
parent bf8cec7f3c
commit bb2e8384e8
1 changed files with 1 additions and 1 deletions
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@ -2490,7 +2490,7 @@ qmckl_exit_code qmckl_compute_factor_en (
for (int a = 0; a < nucl_num; ++a ) {
for (int i = 0; i < elec_num; ++i ) {
// x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
x = en_distance_rescaled[i * (walk_num * nucl_num) + a * (walk_num) + nw];
x = en_distance_rescaled[i + a * elec_num + nw * (elec_num * nucl_num)];
x1 = x;
power_ser = 0.0;