From 3f861a41b5438d1722fa003da233642c79d96a47 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 8 Mar 2024 17:27:18 +0100 Subject: [PATCH] added the thresh_de_tc_angles keyword in minimize tc angles --- bin/zcat | 23 --------------------- plugins/local/tc_keywords/EZFIO.cfg | 5 +++++ plugins/local/tc_scf/routines_rotates.irp.f | 1 + scripts/PYSCF_EOMCC.py | 1 + 4 files changed, 7 insertions(+), 23 deletions(-) delete mode 100755 bin/zcat create mode 120000 scripts/PYSCF_EOMCC.py diff --git a/bin/zcat b/bin/zcat deleted file mode 100755 index 7ccecf07..00000000 --- a/bin/zcat +++ /dev/null @@ -1,23 +0,0 @@ -#!/bin/bash - -# On Darwin: try gzcat if available, otherwise use Python - -if [[ $(uname -s) = Darwin ]] ; then - which gzcat &> /dev/null - if [[ $? -eq 0 ]] ; then - exec gzcat $@ - else - - exec python3 << EOF -import sys -import gzip -with gzip.open("$1", "rt") as f: - print(f.read()) -EOF - fi -else - SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )" - command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1) - exec $command $@ -fi - diff --git a/plugins/local/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg index 93ff790f..68fe9c94 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 +[thresh_de_tc_angles] +type: Threshold +doc: Thresholds on delta E for changing angles between orbitals +interface: ezfio,provider,ocaml +default: 1.e-03 diff --git a/plugins/local/tc_scf/routines_rotates.irp.f b/plugins/local/tc_scf/routines_rotates.irp.f index c42e846e..92abfa44 100644 --- a/plugins/local/tc_scf/routines_rotates.irp.f +++ b/plugins/local/tc_scf/routines_rotates.irp.f @@ -301,6 +301,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles) ! check if TC energy has changed E_new = TC_HF_energy + E_thr = thresh_de_tc_angles if(dabs(E_new - E_old) .gt. E_thr) then mo_r_coef = mo_r_coef_old mo_l_coef = mo_l_coef_old diff --git a/scripts/PYSCF_EOMCC.py b/scripts/PYSCF_EOMCC.py new file mode 120000 index 00000000..8ad341da --- /dev/null +++ b/scripts/PYSCF_EOMCC.py @@ -0,0 +1 @@ +/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py \ No newline at end of file