qrunch.chemistry.ground_state_problem.calculators.tools.excitations.electron_pair_excitations

Excitations of paired electrons of a molecule.

Classes

Represents all allowed excitations of pairs of electrons of a molecule.

class MolecularElectronPairExcitations

Bases: Excitations

Represents all allowed excitations of pairs of electrons of a molecule.

__init__(electron_configuration: MolecularElectronPairConfiguration, *, include_single: bool, include_double: bool) → None

Initialize the MolecularElectronPairExcitations with the given number of spatial orbitals and particles.

Parameters:

electron_configuration (MolecularElectronPairConfiguration) – Molecular electron configuration.
include_single (bool) – Whether to include single excitations.
include_double (bool) – Whether to include double excitations.

Return type:

None