mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
27 lines
811 B
Bash
Executable File
27 lines
811 B
Bash
Executable File
#!/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 |