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fixed qmckl_compute_factor_ee
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@ -1644,20 +1644,20 @@ end function qmckl_compute_factor_ee_f
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for (int nw = 0; nw < walk_num; ++nw) {
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factor_ee[nw] = 0.0; // put init array here.
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for (int j = 0; j < elec_num; ++j ) {
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for (int i = 0; i < j; ++i) {
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for (int i = 0; i < elec_num; ++i ) {
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for (int j = 0; j < i; ++j) {
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x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
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x1 = x;
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power_ser = 0.0;
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spin_fact = 1.0;
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ipar = 0; // index of asymp_jasb
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for (int p = 1; p <= bord_num; ++p) {
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for (int p = 1; p < bord_num; ++p) {
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x = x * x1;
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power_ser = power_ser + bord_vector[p + 1] * x;
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}
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if(j <= up_num || i > up_num) {
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if(i < up_num || j >= up_num) {
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spin_fact = 0.5;
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ipar = 1;
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}
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