qrunch.chemistry.calculators.configuration_interaction_calculator

Ground state energy calculator using configuration interaction (CI).

Classes

ConfigurationInteractionGroundStateCalculator	Class for performing full configuration interaction calculations.
ConfigurationInteractionGroundStateProblemCalculatorOptions	Options to use for full configuration interaction calculations.

class ConfigurationInteractionGroundStateCalculator

Bases: object

Class for performing full configuration interaction calculations.

__init__(options: ConfigurationInteractionGroundStateProblemCalculatorOptions | None = None, data_persister_manager: DataPersisterManager | None = None) → None

Initialize an instance of ConfigurationInteractionGroundStateCalculator.

Parameters:

• options (ConfigurationInteractionGroundStateProblemCalculatorOptions | None) – Options to use for the calculation. None results in default options.

• data_persister_manager (DataPersisterManager | None) – Manager to handle saving and loading CI results.

Return type:

None

static build_metadata(ground_state_problem: RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) → Mapping[str, HasMetadataHashMethod | int | float | str | HashableStrDict | None]

Create meta-data that represent the input.

Parameters:

ground_state_problem (RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) – The ground state problem.

Return type:

Mapping[str, HasMetadataHashMethod | int | float | str | HashableStrDict | None]

calculate(problem: GeneralGroundStateProblem) → GroundStateProblemCalculatorResult

calculate(problem: ReactionPathProblem) → ReactionPathProblemCalculatorResult

Solve the configuration interaction (CI) calculation.

Note that the problem may restrict the orbital space - in which case this is not a FCI calculation but a CASCI calculation. However, we consider this a FCI calculation in the provided orbital space, and in case of a restricted orbital space the inactive energy contribution associated with the CAS is included in the problem.

The Hamiltonian for all geometries is assumed to be real.

Parameters:

problem (RestrictedGroundStateProblem | LazyRestrictedGroundStateProblem | UnrestrictedGroundStateProblem | LazyUnrestrictedGroundStateProblem | RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) – The problem to calculate the ground state energy / energies for.

Return type:

GroundStateProblemCalculatorResult | ReactionPathProblemCalculatorResult

classmethod persistence_checkpoints() → list[str]

Define the persistence checkpoints used for CI calculation.

These checkpoints specify computational stages where intermediate results can be saved and loaded to optimize computations and ensure reproducibility.

Return type:

list[str]

class ConfigurationInteractionGroundStateProblemCalculatorOptions

Bases: DataclassPublicAPI

Options to use for full configuration interaction calculations.

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

Parameters:

tolerance – Convergence tolerance. (default=1e-12)

__init__(*, tolerance: float = 1e-12) → None

Parameters:

tolerance (float)

Return type:

None

tolerance: float = 1e-12