From a38255cec989f639231d3254784787e725961be1 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 28 Mar 2023 12:43:15 +0200
Subject: [PATCH] added Hn.py

---
 external/qp2-dependencies  | 2 +-
 scripts/Hn.py              | 2 +-
 scripts/get_fci_tc_conv.sh | 2 ++
 3 files changed, 4 insertions(+), 2 deletions(-)
 create mode 100755 scripts/get_fci_tc_conv.sh

diff --git a/external/qp2-dependencies b/external/qp2-dependencies
index 6e23ebac..f40bde09 160000
--- a/external/qp2-dependencies
+++ b/external/qp2-dependencies
@@ -1 +1 @@
-Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
+Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
diff --git a/scripts/Hn.py b/scripts/Hn.py
index a4119145..0f938510 100644
--- a/scripts/Hn.py
+++ b/scripts/Hn.py
@@ -5,7 +5,7 @@ arg = sys.argv
 #f = open('data_dft','r')
 n = int(sys.argv[1])
 r = float(sys.argv[2])
-f = open('H'+str(n)+'_'+str(r),'w')
+f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
 string=str(n)+"\n"
 f.write(string)
 string="\n"
diff --git a/scripts/get_fci_tc_conv.sh b/scripts/get_fci_tc_conv.sh
new file mode 100755
index 00000000..643f3ac0
--- /dev/null
+++ b/scripts/get_fci_tc_conv.sh
@@ -0,0 +1,2 @@
+file=$1
+grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc