From cfdaf722df84c98ba231d3153e7ee3747300c193 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 15 Mar 2024 15:40:18 +0100 Subject: [PATCH] added the keyword to minimize tc angles at the end of TC SCF --- plugins/local/tc_keywords/EZFIO.cfg | 5 +++++ plugins/local/tc_scf/tc_scf.irp.f | 4 +++- 2 files changed, 8 insertions(+), 1 deletion(-) diff --git a/plugins/local/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg index 93ff790f..bc691fc3 100644 --- a/plugins/local/tc_keywords/EZFIO.cfg +++ b/plugins/local/tc_keywords/EZFIO.cfg @@ -280,3 +280,8 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic interface: ezfio,ocaml,provider default: semi-analytic +[minimize_lr_angles] +type: logical +doc: If |true|, you minimize the angle between the left and right vectors associated to degenerate orbitals +interface: ezfio,provider,ocaml +default: False diff --git a/plugins/local/tc_scf/tc_scf.irp.f b/plugins/local/tc_scf/tc_scf.irp.f index d8c5ab66..768069d6 100644 --- a/plugins/local/tc_scf/tc_scf.irp.f +++ b/plugins/local/tc_scf/tc_scf.irp.f @@ -78,7 +78,9 @@ program tc_scf ! TODO ! rotate angles in separate code only if necessary - !call minimize_tc_orb_angles() + if(minimize_lr_angles)then + call minimize_tc_orb_angles() + endif call print_energy_and_mos(good_angles) endif