qrunch.chemistry.ground_state_problem.builders.tools.localization.localization_protocols

Module containing protocols for localization and orbital assignment.

Functions

`occupied_molecular_orbitals_are_restricted`(...)	Tell static type checkers that in the True-branch this is the restricted version.
`occupied_molecular_orbitals_are_unrestricted`(...)	Tell static type checkers that in the True-branch this is the unrestricted version.

Classes

`OrbitalAssigner`	Assigns molecular orbitals.
`OrbitalLocalizer`	Protocol for orbital localizers.
`RestrictedOccupiedMolecularOrbitals`	The restricted occupied molecular orbitals.
`RestrictedOrbitalAssignmentResult`	Results of a restricted orbital assignment.
`UnrestrictedOccupiedMolecularOrbitals`	The unrestricted occupied molecular orbitals.
`UnrestrictedOrbitalAssignmentResult`	Results of an unrestricted orbital assignment.

class OrbitalAssigner

Bases: Protocol

Assigns molecular orbitals.

__init__(*args, **kwargs)

assign(molecular_configuration: MolecularConfiguration, local_occupied_molecular_orbitals: RestrictedOccupiedMolecularOrbitals) → RestrictedOrbitalAssignmentResult

assign(molecular_configuration: MolecularConfiguration, local_occupied_molecular_orbitals: UnrestrictedOccupiedMolecularOrbitals) → UnrestrictedOrbitalAssignmentResult

Assign occupied molecular orbitals to embedded or environment regions.

Parameters:

molecular_configuration (MolecularConfiguration) – Molecular configuration containing information about atomic orbitals.
local_occupied_molecular_orbitals (RestrictedOccupiedMolecularOrbitals | UnrestrictedOccupiedMolecularOrbitals) – Localized occupied molecular orbitals (MOs). Shape: (number of AOs, number of occupied MOs).

Return type:

RestrictedOrbitalAssignmentResult | UnrestrictedOrbitalAssignmentResult

class OrbitalLocalizer

Bases: HasMetadataHashMethod, Protocol

Protocol for orbital localizers.

__init__(*args, **kwargs)

run(molecular_configuration: MolecularConfiguration, occupied_molecular_orbitals: RestrictedOccupiedMolecularOrbitals) → RestrictedOccupiedMolecularOrbitals

run(molecular_configuration: MolecularConfiguration, occupied_molecular_orbitals: UnrestrictedOccupiedMolecularOrbitals) → UnrestrictedOccupiedMolecularOrbitals

Run the localization algorithm.

Parameters:

molecular_configuration (MolecularConfiguration) – Molecule configuration
occupied_molecular_orbitals (RestrictedOccupiedMolecularOrbitals | UnrestrictedOccupiedMolecularOrbitals) – The molecular occupied orbitals

Return type:

RestrictedOccupiedMolecularOrbitals | UnrestrictedOccupiedMolecularOrbitals

class RestrictedOccupiedMolecularOrbitals

Bases: object

The restricted occupied molecular orbitals.

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

Parameters:: alpha – The alpha electron molecular orbitals.

__init__(alpha: MolecularOrbitals) → None

Parameters:: alpha (MolecularOrbitals)
Return type:: None

alpha: MolecularOrbitals

property beta: MolecularOrbitals: The beta electron molecular orbitals.

property is_restricted: Literal[True]: Return True, if it is restricted.

class RestrictedOrbitalAssignmentResult

Bases: HasMetadataHashMethod

Results of a restricted orbital assignment.

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

Parameters:

embedded_indices – List of indices of embedded orbitals.
environment_indices – List of indices of environment orbitals.

__init__(embedded_indices: list[int], environment_indices: list[int]) → None

Parameters:

embedded_indices (list[int])
environment_indices (list[int])

Return type:

None

embedded_indices: list[int]

property embedded_spin: int: Spin spin_difference of the embedded region.

environment_indices: list[int]

property environment_spin: int: Spin spin_difference of the environment region.

property number_of_embedded_occupied_alpha_orbitals: int: Number of embedded occupied alpha orbitals.

property number_of_embedded_occupied_beta_orbitals: int: Number of embedded occupied beta orbitals.

property number_of_environment_occupied_alpha_orbitals: int: Number of environment occupied alpha orbitals.

property number_of_environment_occupied_beta_orbitals: int: Number of environment occupied beta orbitals.

class UnrestrictedOccupiedMolecularOrbitals

Bases: object

The unrestricted occupied molecular orbitals.

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

Parameters:

alpha – The alpha electron molecular orbitals.
beta – The beta electron molecular orbitals.

__init__(alpha: MolecularOrbitals, beta: MolecularOrbitals) → None

Parameters:

alpha (MolecularOrbitals)
beta (MolecularOrbitals)

Return type:

None

alpha: MolecularOrbitals

beta: MolecularOrbitals

property is_restricted: Literal[False]: Return True, if it is restricted.

class UnrestrictedOrbitalAssignmentResult

Bases: HasMetadataHashMethod

Results of an unrestricted orbital assignment.

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

Parameters:

embedded_alpha_indices – List of indices of embedded alpha orbitals.
embedded_beta_indices – List of indices of embedded beta orbitals.
environment_alpha_indices – List of indices of environment alpha orbitals.
environment_beta_indices – List of indices of environment beta orbitals.

__init__(embedded_alpha_indices: list[int], embedded_beta_indices: list[int], environment_alpha_indices: list[int], environment_beta_indices: list[int]) → None

Parameters:

embedded_alpha_indices (list[int])
embedded_beta_indices (list[int])
environment_alpha_indices (list[int])
environment_beta_indices (list[int])

Return type:

None

embedded_alpha_indices: list[int]

embedded_beta_indices: list[int]

property embedded_spin: int: Spin spin_difference of the embedded region.

environment_alpha_indices: list[int]

environment_beta_indices: list[int]

property environment_spin: int: Spin spin_difference of the environment region.

property number_of_embedded_occupied_alpha_orbitals: int: Number of alpha electrons in the embedded region.

property number_of_embedded_occupied_beta_orbitals: int: Number of beta electrons in the embedded region.

property number_of_environment_occupied_alpha_orbitals: int: Number of electrons in the embedded region.

property number_of_environment_occupied_beta_orbitals: int: Number of electrons in the embedded region.

occupied_molecular_orbitals_are_restricted(orbitals: UnrestrictedOccupiedMolecularOrbitals | RestrictedOccupiedMolecularOrbitals) → TypeGuard[RestrictedOccupiedMolecularOrbitals]

Tell static type checkers that in the True-branch this is the restricted version.

Parameters:: orbitals (UnrestrictedOccupiedMolecularOrbitals | RestrictedOccupiedMolecularOrbitals)
Return type:: TypeGuard[RestrictedOccupiedMolecularOrbitals]

occupied_molecular_orbitals_are_unrestricted(orbitals: UnrestrictedOccupiedMolecularOrbitals | RestrictedOccupiedMolecularOrbitals) → TypeGuard[UnrestrictedOccupiedMolecularOrbitals]

Tell static type checkers that in the True-branch this is the unrestricted version.

Parameters:: orbitals (UnrestrictedOccupiedMolecularOrbitals | RestrictedOccupiedMolecularOrbitals)
Return type:: TypeGuard[UnrestrictedOccupiedMolecularOrbitals]