state_to_atomicinput

psi4.driver.p4util.state_to_atomicinput(*, driver, method, basis=None, molecule=None, function_kwargs=None)[source]

Form a QCSchema for job input from the current state of PSI4 settings.

Parameters:

  • driver (str) – {‘energy’, ‘gradient’, ‘hessian’} Target derivative level.

  • method (str) – Level of theory for job.

  • basis (Optional[str]) – Basis set for job, if not to be extracted from BASIS.

  • molecule (Optional[Molecule]) – Molecule for job, if not the active one from get_active_molecule().

  • function_kwargs (Optional[Dict[str, Any]]) – Additional keyword arguments to pass to the driver function.

Returns:

QCSchema instance including current keyword set and provenance.

Return type:

AtomicInput