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fixed qmckl_compute_factor_ee

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Gianfranco Abrusci 2022-02-07 13:53:50 +01:00
parent 794ee5fe8c
commit 2332007a7c
1 changed files with 4 additions and 4 deletions
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@ -1644,20 +1644,20 @@ end function qmckl_compute_factor_ee_f
for (int nw = 0; nw < walk_num; ++nw) { for (int nw = 0; nw < walk_num; ++nw) {
factor_ee[nw] = 0.0; // put init array here. factor_ee[nw] = 0.0; // put init array here.
for (int j = 0; j < elec_num; ++j ) { for (int i = 0; i < elec_num; ++i ) {
for (int i = 0; i < j; ++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];
x1 = x; x1 = x;
power_ser = 0.0; power_ser = 0.0;
spin_fact = 1.0; spin_fact = 1.0;
ipar = 0; // index of asymp_jasb ipar = 0; // index of asymp_jasb
for (int p = 1; p <= bord_num; ++p) { for (int p = 1; p < bord_num; ++p) {
x = x * x1; x = x * x1;
power_ser = power_ser + bord_vector[p + 1] * x; power_ser = power_ser + bord_vector[p + 1] * x;
} }
if(j <= up_num || i > up_num) { if(i < up_num || j >= up_num) {
spin_fact = 0.5; spin_fact = 0.5;
ipar = 1; ipar = 1;
} }