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 fromget_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: