From ad1fd55fe9b969f1476e43a2010cc59f57ac9a8c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 23 Feb 2024 13:08:02 +0100 Subject: [PATCH] Add mo_symmetry --- src/mo_basis/EZFIO.cfg | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/mo_basis/EZFIO.cfg b/src/mo_basis/EZFIO.cfg index 4c4f1eca..8349c006 100644 --- a/src/mo_basis/EZFIO.cfg +++ b/src/mo_basis/EZFIO.cfg @@ -32,6 +32,12 @@ doc: |MO| occupation numbers interface: ezfio size: (mo_basis.mo_num) +[mo_symmetry] +type: integer +doc: MOs with the same integer belong to the same irrep. +interface: ezfio +size: (mo_basis.mo_num) + [mo_class] type: MO_class doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`