added the thresh_de_tc_angles keyword in minimize tc angles

bin/zcat

@@ -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
-

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

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

scripts/PYSCF_EOMCC.py

@@ -0,0 +1 @@
+/home_lct/eginer/qp2/plugins/qp_plugins_lct/dev/fcidump_for_vbarb/PYSCF_EOMCC.py