From a854d5a4c57d8b4eb3d7269564fb9ae3444ff489 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 10 Dec 2020 17:54:50 +0100 Subject: [PATCH] Moved seniority in CIPSI --- src/cipsi/EZFIO.cfg | 6 ++++++ src/fci/EZFIO.cfg | 5 ----- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/src/cipsi/EZFIO.cfg b/src/cipsi/EZFIO.cfg index 5110b776..64918756 100644 --- a/src/cipsi/EZFIO.cfg +++ b/src/cipsi/EZFIO.cfg @@ -3,3 +3,9 @@ type: logical doc: If true, computes the one- and two-body rdms with perturbation theory interface: ezfio,provider,ocaml default: False + +[seniority] +type: integer +doc: Using -1 selects all determinants +interface: ezfio,ocaml,provider +default: -1 diff --git a/src/fci/EZFIO.cfg b/src/fci/EZFIO.cfg index 69b6c502..d897428a 100644 --- a/src/fci/EZFIO.cfg +++ b/src/fci/EZFIO.cfg @@ -10,8 +10,3 @@ doc: Calculated |FCI| energy + |PT2| interface: ezfio size: (determinants.n_states) -[seniority] -type: integer -doc: Using -1 selects all determinants -interface: ezfio,ocaml,provider -default: -1