From 9064365c3a4fe5a2625f8712e69cc74ac2c55b01 Mon Sep 17 00:00:00 2001 From: Matthias Redies Date: Tue, 4 Sep 2018 15:14:55 +0200 Subject: [PATCH] fix index bug --- xc-pot/libxc_postprocess_gga.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/xc-pot/libxc_postprocess_gga.f90 b/xc-pot/libxc_postprocess_gga.f90 index 04193ea7..8bcd9e8c 100644 --- a/xc-pot/libxc_postprocess_gga.f90 +++ b/xc-pot/libxc_postprocess_gga.f90 @@ -112,7 +112,7 @@ CONTAINS DO i=1,SIZE(v_xc,1) !loop over points v_xc(i,1)=v_xc(i,1)-2*dot_PRODUCT(grad_sigma%gr(:,i,1),grad%gr(:,i,1))-2*vsigma(i,1)*grad%laplace(i,1)-& dot_PRODUCT(grad_sigma%gr(:,i,2),grad%gr(:,i,2))-vsigma(i,2)*grad%laplace(i,2) - v_xc(i,1)=v_xc(i,2)-2*dot_PRODUCT(grad_sigma%gr(:,i,3),grad%gr(:,i,2))-2*vsigma(i,3)*grad%laplace(i,2)-& + v_xc(i,2)=v_xc(i,2)-2*dot_PRODUCT(grad_sigma%gr(:,i,3),grad%gr(:,i,2))-2*vsigma(i,3)*grad%laplace(i,2)-& dot_PRODUCT(grad_sigma%gr(:,i,2),grad%gr(:,i,1))-vsigma(i,2)*grad%laplace(i,1) ENDDO END IF -- GitLab