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ee_distance_rescaled fixed;assert fails due to number mismatch

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Gianfranco Abrusci 2022-02-03 18:27:33 +01:00
parent b0bfb3157c
commit 81d55b4189
1 changed files with 5 additions and 5 deletions
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@ -1654,7 +1654,7 @@ end function qmckl_compute_factor_ee_f
const double* asymp_jasb, const double* asymp_jasb,
double* const factor_ee ) { double* const factor_ee ) {
int64_t 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, spin_fact, power_ser;
if (context == QMCKL_NULL_CONTEXT) { if (context == QMCKL_NULL_CONTEXT) {
@ -1677,13 +1677,13 @@ 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[nw][i][j]; x = ee_distance_rescaled[j + elec_num*(i + elec_num*nw)];
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[nw][i][j]; x = x * ee_distance_rescaled[j + elec_num*(i + elec_num*nw)];
power_ser = power_ser + bord_vector[p + 1] * x; power_ser = power_ser + bord_vector[p + 1] * x;
} }
@ -1693,9 +1693,9 @@ 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[nw][i][j] / \ ee_distance_rescaled[j + elec_num*(i + elec_num*nw)] / \
(1.0 + bord_vector[1] * \ (1.0 + bord_vector[1] * \
ee_distance_rescaled[nw][i][j]) \ ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]) \
-asymp_jasb[ipar] + power_ser; -asymp_jasb[ipar] + power_ser;
} }