basis

Basis module.

class daltonproject.basis.Basis(basis: dict[str, str] | str, ri: dict[str, str] | str | None = None, admm: dict[str, str] | str | None = 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: Mapping[str, str] | str, num_atoms: int, labels: Sequence[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: Mapping[str, str] | str) None

Validate basis set input.

Parameters

basis – Basis set.