#!/bin/bash # $1 name # $2 mult echo "name" $1 echo "mul" $2 echo "\`get_basis.sh\` need to be changed" rm -R $1.ezfio qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2 ~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio