quri_parts.chem.mol.active_space module#

quri_parts.chem.mol.active_space.get_core_and_active_orbital_indices(n_active_ele: int, n_active_orb: int, n_electrons: int, active_orbs_indices: Sequence[int] | None = None) → tuple[Sequence[int], Sequence[int]]#

Returns sequences of spatial occupied orbital indices and active orbitals indices obtained from the number of active electrons, number of active orbitals, and number of total electrons.

Parameters:

  • n_active_ele – number of active electrons.

  • n_active_orb – number of active orbitals.

  • n_electrons – total number of electrons.

  • active_orbs_indices – sequence of spatial orbital indices of the active orbitals.

quri_parts.chem.mol.active_space.convert_to_spin_orbital_indices(occupied_indices: Sequence[int], active_indices: Sequence[int]) → tuple[Sequence[int], Sequence[int]]#

Convert each spatial occupied orbital indices and active orbitals indices into the spin occupied orbital indices and active spin indices.

Parameters:

  • occupied_indices – A Sequence of spatial occupied orbital indices.

  • active_indices – A Sequence of spatial active orbital indices.