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.