qrunch.chemistry.ground_state_problem.calculators.tools.excitations.excitations_protocols

Protocol describing generalizations of excitations of particles in a system.

Classes

Excitations

A protocol that defines the interface to build particle-hole excitations.

ParticlesExcitation

Describes a general excitation of n particles from occupied states to the respective unoccupied states.

SingleParticleExcitation

Describes a general single particle excitation from occupied state to the respective unoccupied state.
class Excitations

Bases: Protocol

A protocol that defines the interface to build particle-hole excitations.

__init__(*args, **kwargs)
class ParticlesExcitation

Bases: object

Describes a general excitation of n particles from occupied states to the respective unoccupied states.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

  • occupied – The occupied attribute contains the occupied spin orbital indices.

  • unoccupied – The unoccupied attribute contains the unoccupied spin orbital indices.

__init__(occupied: tuple[int, ...], unoccupied: tuple[int, ...]) → None
Parameters:

  • occupied (tuple[int, ...])

  • unoccupied (tuple[int, ...])

Return type:

None

occupied: tuple[int, ...]
unoccupied: tuple[int, ...]
class SingleParticleExcitation

Bases: object

Describes a general single particle excitation from occupied state to the respective unoccupied state.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

  • occupied – The occupied attribute contains the occupied spin orbital index.

  • unoccupied – The unoccupied attribute contains the unoccupied spin orbital index.

__init__(occupied: int, unoccupied: int) → None
Parameters:

  • occupied (int)

  • unoccupied (int)

Return type:

None

occupied: int
unoccupied: int