From edefcef1a3b798171f5103c226e8f9e4d023e144 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Thu, 16 Mar 2023 22:11:26 +0100
Subject: [PATCH] added the get_fci_conv.sh script

---
 scripts/get_fci_conv.sh | 7 +++++++
 1 file changed, 7 insertions(+)
 create mode 100755 scripts/get_fci_conv.sh

diff --git a/scripts/get_fci_conv.sh b/scripts/get_fci_conv.sh
new file mode 100755
index 00000000..8b0f5ac2
--- /dev/null
+++ b/scripts/get_fci_conv.sh
@@ -0,0 +1,7 @@
+file=$1
+grep "N_det             =" $1 | cut -d "=" -f 2 > N_det_tmp
+grep "E               =" $file | cut -d "=" -f 2 > E_tmp
+grep "E+PT2           =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
+grep "E+rPT2          =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
+paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
+rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp