qrunch.chemistry.ground_state_problem.calculators.tools.excitations.electron_excitations

Excitations of the electrons of a molecule.

Classes

MolecularElectronExcitations

Represents all allowed particle-hole excitations of electrons from the ground state of a molecule.
class MolecularElectronExcitations

Bases: Excitations

Represents all allowed particle-hole excitations of electrons from the ground state of a molecule.

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

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

We use the notation of alpha for spin up and beta for spin down particles.

Parameters:

  • electron_configuration (MolecularElectronConfiguration) – Molecular electron configuration.

  • include_single (bool) – Whether to include single excitations.

  • include_double (bool) – Whether to include double excitations.

Return type:

None

property electron_configuration: MolecularElectronConfiguration

Return the electron configuration.

property include_double: bool

Return whether double excitations are included.

property include_single: bool

Return whether single excitations are included.