diff --git a/src/QuAcK/linear_response_D_pp.f90 b/src/QuAcK/linear_response_D_pp.f90 index 6220297..a686d6e 100644 --- a/src/QuAcK/linear_response_D_pp.f90 +++ b/src/QuAcK/linear_response_D_pp.f90 @@ -40,7 +40,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp) kl = kl + 1 D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) & - + ERI(k,l,i,j) - ERI(k,l,j,i) + + (ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l))) end do end do @@ -63,7 +63,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp) kl = kl + 1 D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) & - + (ERI(k,l,i,j) + ERI(k,l,j,i))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l))) + + ERI(i,j,k,l) - ERI(i,j,l,k) end do end do diff --git a/src/QuAcK/ppRPA.f90 b/src/QuAcK/ppRPA.f90 index ae29426..9fec1b2 100644 --- a/src/QuAcK/ppRPA.f90 +++ b/src/QuAcK/ppRPA.f90 @@ -56,7 +56,7 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER ispin = 1 - ! Useful quantities + ! Useful quantities nOO = nO*(nO+1)/2 nVV = nV*(nV+1)/2 @@ -84,7 +84,7 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER ispin = 2 - ! Useful quantities + ! Useful quantities nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2