diff --git a/src/ExchangeOperator.C b/src/ExchangeOperator.C index d6df0c3..f52973a 100644 --- a/src/ExchangeOperator.C +++ b/src/ExchangeOperator.C @@ -844,9 +844,9 @@ double ExchangeOperator::compute_exchange_for_general_case_( Sample* s, { double div_corr = 0.0; - const double div_corr_1 = 2.0 * exfac * numerical_correction[iKpi]; + const double div_corr_1 = exfac * numerical_correction[iKpi] * occ_ki_[i]; div_corr += div_corr_1; - const double e_div_corr_1 = - 0.5 * div_corr_1 * occ_ki_[i]; + const double e_div_corr_1 = -div_corr_1; exchange_sum += e_div_corr_1 * wf.weight(iKpi); // add here contributions to stress from div_corr_1;