From c50707568c064b223d76a5666bd919ec370fb6e9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Jan 2020 15:48:37 +0100 Subject: [PATCH] New weights in selection --- src/cipsi/selection.irp.f | 10 ++++++++++ src/determinants/EZFIO.cfg | 2 +- 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index e0665259..af63bbd8 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -123,6 +123,16 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] print *, '# PT2 weight ', real(pt2_match_weight(:),4) print *, '# var weight ', real(variance_match_weight(:),4) + case (8) + print *, 'Input weights multiplied by pt2-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states) + print *, '# PT2 weight ', real(pt2_match_weight(:),4) + + case (9) + print *, 'Input weights multiplied by variance-matching' + selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states) + print *, '# var weight ', real(variance_match_weight(:),4) + end select print *, '# Total weight ', real(selection_weight(:),4) diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index bcbee644..40897159 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -42,7 +42,7 @@ default: 2 [weight_selection] type: integer -doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching +doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching interface: ezfio,provider,ocaml default: 2