From 81d55b4189daf7b5ca22444eb03b598e13cece14 Mon Sep 17 00:00:00 2001 From: Gianfranco Abrusci Date: Thu, 3 Feb 2022 18:27:33 +0100 Subject: [PATCH] ee_distance_rescaled fixed;assert fails due to number mismatch --- org/qmckl_jastrow.org | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 0f63118..f47139f 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1654,7 +1654,7 @@ end function qmckl_compute_factor_ee_f const double* asymp_jasb, 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; 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. for (int j = 0; j < elec_num; ++j ) { 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; spin_fact = 1.0; ipar = 0; // index of asymp_jasb 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; } @@ -1693,9 +1693,9 @@ end function qmckl_compute_factor_ee_f } 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] * \ - ee_distance_rescaled[nw][i][j]) \ + ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]) \ -asymp_jasb[ipar] + power_ser; }