qrunch.chemistry.ground_state_problem.builders.to_two_body_electron_repulsion_integral_modifier

Modifier that can change the problem to use regular integrals.

Classes

`ToDenseIntegralsGroundStateProblemModifier`	Modifier that can change the problem to use dense four index integrals.
`ToDenseIntegralsRestrictedGroundStateProblemModifier`	Modifier that can change the problem to use dense four index integrals.
`ToDenseIntegralsUnrestrictedGroundStateProblemModifier`	Modifier that can change the problem to use dense four index integrals.

class ToDenseIntegralsGroundStateProblemModifier

Bases: GroundStateProblemModifier

Modifier that can change the problem to use dense four index integrals.

__init__() → None

Initialize a ToDenseIntegralsGroundStateProblemModifier.

Return type:: None

modify(problem: RestrictedGroundStateProblem) → RestrictedGroundStateProblem

modify(problem: UnrestrictedGroundStateProblem) → UnrestrictedGroundStateProblem

Change the integrals of the ground state problem to use dense four index integrals.

This is useful if the original integrals are for instance Resolution of the identity integrals, but it is desired to use dense four index integrals (RestrictedTwoBodyElectronRepulsionIntegrals) for the quantum computation.

Parameters:: problem (RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) – The ground state problem to modify.
Return type:: RestrictedGroundStateProblem | UnrestrictedGroundStateProblem

classmethod short_name() → str

Provide a short name for logging purposes.

Return type:: str

class ToDenseIntegralsRestrictedGroundStateProblemModifier

Bases: object

Modifier that can change the problem to use dense four index integrals.

modify(problem: RestrictedGroundStateProblem) → RestrictedGroundStateProblem

Change the integrals to dense four index integrals (RestrictedTwoBodyElectronRepulsionIntegrals).

Parameters:: problem (RestrictedGroundStateProblem) – The ground state problem to modify.
Return type:: RestrictedGroundStateProblem

class ToDenseIntegralsUnrestrictedGroundStateProblemModifier

Bases: object

Modifier that can change the problem to use dense four index integrals.

modify(problem: UnrestrictedGroundStateProblem) → UnrestrictedGroundStateProblem

Change the integrals to regular UnrestrictedTwoBodyElectronRepulsionIntegrals.

Parameters:: problem (UnrestrictedGroundStateProblem) – The ground state problem to modify.
Return type:: UnrestrictedGroundStateProblem