#!/bin/bash # Convert a old ezfio file (with option.irp.f ezfio_default) # into a new EZFIO.cfg type # Hartree Fock # Changin the case, don't know if is needed or not mv $1/Hartree_Fock $1/hartree_fock 2> /dev/null mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null # BiInts mv $1/bi_integrals $1/bielect_integrals 2> /dev/null if [ -f $1/bielect_integrals/read_ao_integrals ]; then if [ `cat $1/bielect_integrals/read_ao_integrals` -eq "True" ] then echo "Read" > $1/bielect_integrals/disk_access_ao_integrals elif [ `cat bielect_integrals/write_ao_integrals` -eq "True" ] then echo "Write" > $1/bielect_integrals/disk_access_ao_integrals else echo "None" > $1/bielect_integrals/disk_access_ao_integrals fi fi