From 7298ba2b6672a4d934f78fa051635990ae033e91 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 30 Jul 2018 16:37:51 +0200 Subject: [PATCH] MRCC Almost corrected --- plugins/mrcepa0/dressing_vector.irp.f | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/plugins/mrcepa0/dressing_vector.irp.f b/plugins/mrcepa0/dressing_vector.irp.f index 2a2de699..c3d8287d 100644 --- a/plugins/mrcepa0/dressing_vector.irp.f +++ b/plugins/mrcepa0/dressing_vector.irp.f @@ -6,20 +6,25 @@ BEGIN_DOC ! Null dressing vectors END_DOC - dressing_column_h(:,:) = 0.d0 - dressing_column_s(:,:) = 0.d0 integer :: i,ii,k,j,jj, l double precision :: f, tmp double precision, external :: u_dot_v + dressing_column_h(:,:) = 0.d0 + dressing_column_s(:,:) = 0.d0 do k=1,N_states l = dressed_column_idx(k) - do jj = 1, n_det_non_ref + f = -1.d0/psi_coef(l,k) + do jj=1,N_det_non_ref j = idx_non_ref(jj) - dressing_column_h(j,k) = delta_ij (k,jj) - dressing_column_s(j,k) = delta_ij_s2(k,jj) + dressing_column_h(j,k) = 2.d0*delta_ij (k,jj) + dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj) + dressing_column_h(l,k) += psi_coef(j,k) * delta_ij(k,jj) + dressing_column_s(l,k) += psi_coef(j,k) * delta_ij_s2(k,jj) enddo + dressing_column_h(l,k) *= f + dressing_column_s(l,k) *= f enddo END_PROVIDER