diff --git a/src/GF/ufRG0F02.f90 b/src/GF/ufRG0F02.f90 index f49d8db..3e60a0e 100644 --- a/src/GF/ufRG0F02.f90 +++ b/src/GF/ufRG0F02.f90 @@ -103,8 +103,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) do a=nO+1,nBas-nR ija = ija + 1 - H(1 ,1+ija) = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))/sqrt(2d0) - H(1+ija,1 ) = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))/sqrt(2d0) + H(1 ,1+ija) = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i)) + H(1+ija,1 ) = (ERI(p,a,i,j)) end do end do @@ -120,8 +120,8 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,epsHF) do b=nO+1,nBas-nR iab = iab + 1 - H(1 ,1+n2h1p+iab) = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))/sqrt(2d0) - H(1+n2h1p+iab,1 ) = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))/sqrt(2d0) + H(1 ,1+n2h1p+iab) = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a)) + H(1+n2h1p+iab,1 ) = (ERI(p,i,a,b)) end do end do