basis

Basis module.

class daltonproject.basis.Basis(basis: Union[Dict[str, str], str], ri: Optional[Union[Dict[str, str], str]] = None, admm: Optional[Union[Dict[str, str], str]] = None)

Specify the AO basis.

write(basis_format: str = 'dalton') → None

Write basis set to file.

Parameters

basis_format – Format of the basis set file.

daltonproject.basis.get_atom_basis(basis: Union[str, Dict[str, str]], num_atoms: int, labels: List[str]) → List[str]

Process basis set input.

Parameters

• basis – Basis set.

• num_atoms – Number of atoms.

• labels – Atom labels.

Returns

List containing the basis set of each individual atoms.

daltonproject.basis.validate_basis(basis: Union[Dict[str, str], str]) → None

Validate basis set input.

Parameters

basis – Basis set.