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reordered index in ee_distance_rescaled that makes sense

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Gianfranco Abrusci 2022-02-16 18:09:02 +01:00
parent 05cfd10cc4
commit bf8cec7f3c
1 changed files with 2 additions and 1 deletions
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@ -1735,7 +1735,8 @@ end function qmckl_compute_factor_ee_f
factor_ee[nw] = 0.0; // put init array here.
for (int i = 0; i < elec_num; ++i ) {
for (int j = 0; j < i; ++j) {
x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
//x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
x = ee_distance_rescaled[j + i * elec_num + nw*(elec_num * elec_num)];
x1 = x;
power_ser = 0.0;
spin_fact = 1.0;