def run(self):
return compute_integrals(atoms=self._atoms,
units=self._units,
charge=self._charge,
multiplicity=self._multiplicity,
basis=self._basis,
hf_method=self._hf_method)
def run(self) -> QMolecule:
q_mol = compute_integrals(atoms=self._atoms,
units=self._units,
charge=self._charge,
multiplicity=self._multiplicity,
basis=self._basis,
hf_method=self._hf_method,
tol=self._tol,
maxiters=self._maxiters)
q_mol.origin_driver_name = 'PYQUANTE'
cfg = [
'atoms={}'.format(self._atoms), 'units={}'.format(self._units),
'charge={}'.format(self._charge),
'multiplicity={}'.format(self._multiplicity),
'basis={}'.format(self._basis),
'hf_method={}'.format(self._hf_method), 'tol={}'.format(self._tol),
'maxiters={}'.format(self._maxiters), ''
]
q_mol.origin_driver_config = '\n'.join(cfg)
return q_mol
