Add cipsi_save.sh

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
+