From e7267463c8f9086bf282fbf1cd64fd970b5ce5ab Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Feb 2019 12:02:50 +0100 Subject: [PATCH] Fixed u0Hu0 --- src/davidson/u0_h_u0.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index 1acc3c5b..726673ce 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/src/davidson/u0_h_u0.irp.f @@ -57,8 +57,8 @@ subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) do istate = 1,N_st do j=1,n do i=1,n - v_0(i,istate) = h_matrix_all_dets(i,j) * u_0(j,istate) - s_vec(i,istate) = S2_matrix_all_dets(i,j) * u_0(j,istate) + v_0(i,istate) = v_0(i,istate) + h_matrix_all_dets(i,j) * u_0(j,istate) + s_vec(i,istate) = s_vec(i,istate) + S2_matrix_all_dets(i,j) * u_0(j,istate) enddo enddo enddo