From 3f861a41b5438d1722fa003da233642c79d96a47 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
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