slurm file for cipsi calculations

job_qm7-cipsi.slurm

@@ -0,0 +1,23 @@
+#!/bin/bash 
+#SBATCH --nodes=8
+#SBATCH --ntasks-per-node=16
+#SBATCH --mem=68G
+#SBATCH --time=96:00:00
+#SBATCH --job-name=QM7-CIPSI
+ 
+#Source qp
+source $HOME/workdir2024/qp2/quantum_package.rc
+
+#Launch qp-cipsi:
+module load python/3.12.3
+
+mkdir cipsi
+for i in {3001..7165}
+do
+
+	#Launch qp run fci:
+	qp set_file ./hf/qp_$i
+	qp run fci | tee ./cipsi/qp-cipsi_$i.out > /dev/null 2>&1
+	qp_run print_ci_vectors ./hf/qp_$i | tee ./cipsi/qp-cipsi_$i.wf > /dev/null 2>&1
+
+done