qrunch.chemistry.reaction_path_problem.calculators.configuration_interaction_reaction_path_problem_calculators

Reaction path energy calculator using Full CI.

Classes

ConfigurationInteractionReactionPathProblemCalculator

Class for performing full configuration interaction calculations on reactions.

class ConfigurationInteractionReactionPathProblemCalculator

Bases: object

Class for performing full configuration interaction calculations on reactions.

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

Initialize instance of the full configuration interaction calculator for reaction path problems.

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

calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) → ReactionPathProblemCalculatorResult

Solve the configuration interaction (FCI or CASCI) calculation.

The FCI/CASCI energy is calculated for every geometry along the reaction path using the FCI/CASCI ground state problem calculator.

The Hamiltonian for all geometries are assumed to be real.

Parameters:

reaction_path_problem (RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) – The reaction path problem to solve.

Return type:

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]