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 1/2] 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

From 6fb0f2a58e803ea02a03fe01b4ce9daa6b2fba91 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 21 May 2024 12:53:55 +0200
Subject: [PATCH 2/2] modified scripts/get_fci_tc_conv.sh according to new
 printing

---
 plugins/local/tc_bi_ortho/print_tc_wf.irp.f | 2 +-
 scripts/get_fci_tc_conv.sh                  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/plugins/local/tc_bi_ortho/print_tc_wf.irp.f b/plugins/local/tc_bi_ortho/print_tc_wf.irp.f
index 2b88bc5b..4d9f7c48 100644
--- a/plugins/local/tc_bi_ortho/print_tc_wf.irp.f
+++ b/plugins/local/tc_bi_ortho/print_tc_wf.irp.f
@@ -37,7 +37,7 @@ subroutine write_l_r_wf
  integer :: i
  print*,'Writing the left-right wf'
  do i = 1, N_det
-  write(i_unit_output,*)i, psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(i,1)                       &
+  write(i_unit_output,'(I8,X,10(F16.10,X))')i, psi_coef_sorted_tc(i,1),psi_coef_sorted_tc(i,1)/psi_coef_sorted_tc(1,1)&
                          , psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
                          , psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
  enddo
diff --git a/scripts/get_fci_tc_conv.sh b/scripts/get_fci_tc_conv.sh
index 643f3ac0..f0c99baf 100755
--- a/scripts/get_fci_tc_conv.sh
+++ b/scripts/get_fci_tc_conv.sh
@@ -1,2 +1,2 @@
 file=$1
-grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
+grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc