From 1b6a3d74a13111643fcc1aeaca1a4655b0d69fda Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 1 Apr 2015 15:50:34 +0200 Subject: [PATCH] Add print into output on cisd_sc2_selection.irp.f --- src/CISD_SC2_selected/EZFIO.cfg | 4 ++-- src/CISD_SC2_selected/cisd_sc2_selection.irp.f | 13 +++++++++++++ 2 files changed, 15 insertions(+), 2 deletions(-) diff --git a/src/CISD_SC2_selected/EZFIO.cfg b/src/CISD_SC2_selected/EZFIO.cfg index 84cefe2f..660f9fd6 100644 --- a/src/CISD_SC2_selected/EZFIO.cfg +++ b/src/CISD_SC2_selected/EZFIO.cfg @@ -19,11 +19,11 @@ default: 0.0001 [energy] type: double precision -doc: "Calculated Full CI energy" +doc: Calculated CISD_SC2 energy of ground_state interface: output [energy_pt2] type: double precision -doc: "Calculated Full CI energy" +doc: Calculated CISD_SC2 energy+pt2 of ground_state interface: output diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f index 1c4b2ed0..55234fcb 100644 --- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f +++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f @@ -62,6 +62,13 @@ program cisd_sc2_selected if (abort_all) then exit endif + + ! =~=~=~=~=~=~=~=~=~=~=~=~=~! + ! W r i t e _ o n _ d i s k ! + ! =~=~=~=~=~=~=~=~=~=~=~=~=~! + + call ezfio_set_full_ci_energy(CI_SC2_energy(1)) + enddo N_det = min(n_det_max_cisd_sc2,N_det) davidson_threshold = 1.d-10 @@ -98,6 +105,12 @@ program cisd_sc2_selected print*,'Degree of excitation of this determinant : ',degree enddo + + ! =~=~=~=~=~=~=~=~=~=~=~=~=~! + ! W r i t e _ o n _ d i s k ! + ! =~=~=~=~=~=~=~=~=~=~=~=~=~! + + call ezfio_set_full_ci_energy_pt2(CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i)) endif call save_wavefunction deallocate(pt2,norm_pert,H_pert_diag)