From d200cb0cc954e120f09196791e4c6ea18c7ba0e8 Mon Sep 17 00:00:00 2001 From: Francois Gygi Date: Wed, 6 Nov 2013 23:57:58 +0000 Subject: [PATCH] Fixed coeffs of divergent terms for empty states git-svn-id: http://qboxcode.org/svn/qb/trunk@1409 cba15fb0-1239-40c8-b417-11db7ca47a34 --- src/ExchangeOperator.C | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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; -- libgit2 0.26.0