From 509d96d4bbb5b627d1d80c82efa8a1afd989546b Mon Sep 17 00:00:00 2001 From: arjanberger10 Date: Sat, 9 Mar 2019 00:02:18 +0100 Subject: [PATCH] bug fix excitation_density_from_MO.f90 --- src/MCQC/excitation_density_from_MO.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MCQC/excitation_density_from_MO.f90 b/src/MCQC/excitation_density_from_MO.f90 index d1e0ace..ec5d854 100644 --- a/src/MCQC/excitation_density_from_MO.f90 +++ b/src/MCQC/excitation_density_from_MO.f90 @@ -25,7 +25,7 @@ subroutine excitation_density_from_MO(nBas,nC,nO,nR,nS,G,XpY,rho) do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 - rho(x,y,ia) = rho(x,y,ia) + G(x,y,j,b)*XpY(ia,jb) + rho(x,y,ia) = rho(x,y,ia) + G(x,j,y,b)*XpY(ia,jb) enddo enddo enddo