mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Add qp_convert_ezfio_v1_to_v2.sh
This commit is contained in:
parent
323da5e449
commit
989fd4bc07
36
scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh
Executable file
36
scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh
Executable file
@ -0,0 +1,36 @@
|
||||
#!/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
|
||||
|
||||
echo "Will tranform qp_v1.*_ezfio to qp_v2.*_ezfio"
|
||||
echo "All action are irrevocable! And is by choice"
|
||||
echo "You need to stop to use a old version! Plz..."
|
||||
|
||||
echo "Change thresh_SCF > thresh_scf0"
|
||||
mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
|
||||
|
||||
# Set disk_acess
|
||||
echo "Change {read,write}_ao_integrals > disk_access_ao_integrals"
|
||||
|
||||
biint=$1/bielec_integrals
|
||||
|
||||
if [[ -f $biint/read_ao_integrals ]]; then
|
||||
if [[ `cat $1/bielec_integrals/read_ao_integrals` -eq "T" ]]
|
||||
then
|
||||
echo "Read" > $biint/disk_access_ao_integrals
|
||||
|
||||
elif [[ `cat $biint/write_ao_integrals` -eq "T" ]]
|
||||
then
|
||||
echo "Write" > $biint/disk_access_ao_integrals
|
||||
|
||||
else
|
||||
echo "None" > $biint/disk_access_ao_integrals
|
||||
|
||||
fi
|
||||
rm $biint/read_ao_integrals $biint/write_ao_integrals $biint/write_ao_intergals 2> /dev/null
|
||||
fi
|
||||
|
||||
echo "Done"
|
Loading…
Reference in New Issue
Block a user