From 1d58caea77f2630b002efa751d7ac08dcb8c6a18 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 30 Nov 2015 14:54:37 +0100 Subject: [PATCH] Corrected bug in CISD selected --- plugins/CISD_selected/cisd_selection.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/plugins/CISD_selected/cisd_selection.irp.f b/plugins/CISD_selected/cisd_selection.irp.f index b2178860..ad31269c 100644 --- a/plugins/CISD_selected/cisd_selection.irp.f +++ b/plugins/CISD_selected/cisd_selection.irp.f @@ -41,8 +41,8 @@ program cisd N_det = min(N_det,N_det_max) touch N_det psi_det psi_coef call diagonalize_CI - deallocate(pt2,norm_pert,H_pert_diag) - call save_wavefunction + call save_wavefunction call ezfio_set_cisd_selected_energy(CI_energy) call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2) + deallocate(pt2,norm_pert,H_pert_diag) end