From 210dfd3034679bc5d3f3019c76fee8c9ebc3a040 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Sun, 31 Jan 2021 21:59:49 +0100 Subject: [PATCH] Added a function to perform a single excitation on cfg and identify the type #143. --- src/determinants/create_excitations.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/determinants/create_excitations.irp.f b/src/determinants/create_excitations.irp.f index 953a8710..c8690064 100644 --- a/src/determinants/create_excitations.irp.f +++ b/src/determinants/create_excitations.irp.f @@ -191,8 +191,8 @@ subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,e ! Returns the type of excitation in ex_type ! where the following convention is used ! 1 = (SOMO -> SOMO) 1 change in Nsomo - ! 2 = (DOMO -> VMO) 1 change in Nsomo - ! 3 = (SOMO -> VMO) 0 change in Nsomo + ! 2 = (DOMO -> VMO) 1 change in Nsomo + ! 3 = (SOMO -> VMO) 0 change in Nsomo ! 4 = (DOMO -> SOMO) 0 change in Nsomo ! If the excitation is possible, ok is True END_DOC