quri_parts.chem.mol.active_space module#

get_core_and_active_orbital_indices(n_active_ele, n_active_orb, n_electrons, active_orbs_indices=None)#

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 (int) – number of active electrons.

  • n_active_orb (int) – number of active orbitals.

  • n_electrons (int) – total number of electrons.

  • active_orbs_indices (Sequence[int] | None) – sequence of spatial orbital indices of the active orbitals.

Return type:

tuple[Sequence[int], Sequence[int]]

convert_to_spin_orbital_indices(occupied_indices, active_indices)#

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

Parameters:

  • occupied_indices (Sequence[int]) – A Sequence of spatial occupied orbital indices.

  • active_indices (Sequence[int]) – A Sequence of spatial active orbital indices.

Return type:

tuple[Sequence[int], Sequence[int]]