diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 32e2fb4..a55d85a 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1644,20 +1644,20 @@ end function qmckl_compute_factor_ee_f for (int nw = 0; nw < walk_num; ++nw) { factor_ee[nw] = 0.0; // put init array here. - for (int j = 0; j < elec_num; ++j ) { - for (int i = 0; i < j; ++i) { + 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]; x1 = x; power_ser = 0.0; spin_fact = 1.0; 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; 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; ipar = 1; }