def run(self):
q_mol = compute_integrals(atom=self._atom,
unit=self._unit,
charge=self._charge,
spin=self._spin,
basis=self._basis,
hf_method=self._hf_method,
conv_tol=self._conv_tol,
max_cycle=self._max_cycle,
init_guess=self._init_guess,
max_memory=self._max_memory)
q_mol.origin_driver_name = 'PYSCF'
cfg = [
'atom={}'.format(self._atom), 'unit={}'.format(self._unit),
'charge={}'.format(self._charge), 'spin={}'.format(self._spin),
'basis={}'.format(self._basis), 'hf_method={}'.format(
self._hf_method), 'conv_tol={}'.format(self._conv_tol),
'max_cycle={}'.format(self._max_cycle),
'init_guess={}'.format(self._init_guess),
'max_memory={}'.format(self._max_memory), ''
]
q_mol.origin_driver_config = '\n'.join(cfg)
return q_mol
def run(self):
return compute_integrals(atom=self._atom,
unit=self._unit,
charge=self._charge,
spin=self._spin,
basis=self._basis,
max_memory=self._max_memory)