#!/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