From 19185c06f4c39bbba3dd50d029f4acb8b52f1075 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 11 Apr 2022 23:55:17 +0200
Subject: [PATCH] Add cipsi_save.sh

---
 scripts/cipsi_save.sh | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)
 create mode 100644 scripts/cipsi_save.sh

diff --git a/scripts/cipsi_save.sh b/scripts/cipsi_save.sh
new file mode 100644
index 00000000..a4d9b65e
--- /dev/null
+++ b/scripts/cipsi_save.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+#
+# This script runs a CIPSI calculation as a sequence of single CIPSI iterations.
+# After each iteration, the EZFIO directory is saved.
+#
+# Usage: cipsi_save [EZFIO_FILE] [NDET]
+#
+# Example: cipsi_save file.ezfio 10000
+
+EZ=$1
+NDETMAX=$2
+
+qp set_file ${EZ}
+qp reset -d
+qp set determinants read_wf true
+declare -i NDET
+NDET=1
+while [[ ${NDET} -lt ${NDETMAX} ]]
+do
+        NDET=$(($NDET + $NDET))
+        qp set determinants n_det_max $NDET
+        qp run fci > ${EZ}.out
+        NDET=$(qp get determinants n_det)
+	mv ${EZ}.out ${EZ}.${NDET}.out
+        cp -r ${EZ} ${EZ}.${NDET}
+done
+