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added example_convert_pyscf_ezfio.sh

This commit is contained in:
Emmanuel Giner 2020-10-14 19:12:53 +02:00
parent 65f4702a30
commit 4f9c398ffc

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#!/bin/bash
ezfio_name=h2_cc-pvdz
cat <<EOF > convert.py
#!/usr/bin/env python
from pyscf import gto, scf
mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='ccpvdz')
mf = scf.RHF(mol)
mf.kernel()
import importlib
import MolPyscfToQPkpts
from MolPyscfToQPkpts import *
pyscf2QP2_mol(mf)
EOF
python convert.py
mv qpdat.h5 $ezfio_name.h5
qp_convert_h5_to_ezfio ${ezfio_name}.h5