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Fixed indexing of ee_distance_rescaled.

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v1j4y 2022-02-04 17:13:15 +01:00
parent 754c795932
commit b8b2997382
1 changed files with 6 additions and 5 deletions
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@ -1624,7 +1624,7 @@ end function qmckl_compute_factor_ee_f
double* const factor_ee ) { double* const factor_ee ) {
int ipar; // can we use a smaller integer? int ipar; // can we use a smaller integer?
double pow_ser, x, spin_fact, power_ser; double pow_ser, x, x1, spin_fact, power_ser;
if (context == QMCKL_NULL_CONTEXT) { if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
@ -1646,13 +1646,14 @@ end function qmckl_compute_factor_ee_f
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 j = 0; j < elec_num; ++j ) {
for (int i = 0; i < j; ++i) { for (int i = 0; i < j; ++i) {
x = ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]; x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
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 * ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]; x = x * x1;
power_ser = power_ser + bord_vector[p + 1] * x; power_ser = power_ser + bord_vector[p + 1] * x;
} }
@ -1662,9 +1663,9 @@ end function qmckl_compute_factor_ee_f
} }
factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \ factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \
ee_distance_rescaled[j + elec_num*(i + elec_num*nw)] / \ x1 / \
(1.0 + bord_vector[1] * \ (1.0 + bord_vector[1] * \
ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]) \ x1) \
-asymp_jasb[ipar] + power_ser; -asymp_jasb[ipar] + power_ser;
} }