qrunch.chemistry.reaction_path_problem.calculators.calculators_protocols

Protocol classes for the reaction path problem calculators.

Classes

`AdaptiveVqeReactionPathProblemCalculatorResult`	Result dataclass returned by the reaction path calculators.
`BeastVqeReactionPathProblemCalculatorResult`	Result dataclass returned by the `BeastVqeReactionPathProblemCalculator`.
`ReactionPathProblemCalculatorResult`	Result dataclass returned by the reaction path calculators.

class AdaptiveVqeReactionPathProblemCalculatorResult

Bases: object

Result dataclass returned by the reaction path calculators.

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

Parameters:: ground_state_problem_results – The list of results for each ground state problem in the reaction path.

__init__(ground_state_problem_results: Sequence[AdaptiveVqeGroundStateProblemCalculatorResult]) → None

Parameters:: ground_state_problem_results (Sequence[AdaptiveVqeGroundStateProblemCalculatorResult])
Return type:: None

property active_electrons_energies: ListOfExpectationValues

Energy of the active electrons along the reaction path.

This does not include nuclear repulsion or the energy of frozen electrons from, e.g., active space or projective embedding.

property electronic_energies: ListOfExpectationValues

Energy of all electrons along the reaction path.

This is the total energy minus nuclear repulsion.

ground_state_problem_results: Sequence[AdaptiveVqeGroundStateProblemCalculatorResult]

property initial_electronic_energies: ListOfExpectationValues: Initial electronic energy of all electrons along the reaction path.

property initial_total_energies: ListOfExpectationValues: Initial total energy of all electrons and nuclear repulsion along the reaction path.

property non_active_electrons_energies: list[float]

Energy of the non-active electrons along the reaction path.

This the energy of all non-active electrons from, e.g., active space or projective embedding.

property nuclear_repulsions: list[float]: Nuclear repulsion energy along the reaction path.

property total_energies: ListOfExpectationValues: Total energy of all electrons and nuclear repulsion along the reaction path.

class BeastVqeReactionPathProblemCalculatorResult

Bases: AdaptiveVqeReactionPathProblemCalculatorResult

Result dataclass returned by the BeastVqeReactionPathProblemCalculator.

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

Parameters:: ground_state_problem_results – The list of results for each ground state problem in the reaction path.

__init__(ground_state_problem_results: Sequence[BeastVqeGroundStateProblemCalculatorResult]) → None

Parameters:: ground_state_problem_results (Sequence[BeastVqeGroundStateProblemCalculatorResult])
Return type:: None

property active_electrons_energies: ListOfExpectationValues

Energy of the active electrons along the reaction path.

This does not include nuclear repulsion or the energy of frozen electrons from, e.g., active space or projective embedding.

property electronic_energies: ListOfExpectationValues

Energy of all electrons along the reaction path.

This is the total energy minus nuclear repulsion.

ground_state_problem_results: Sequence[BeastVqeGroundStateProblemCalculatorResult]

property initial_electronic_energies: ListOfExpectationValues: Initial electronic energy of all electrons along the reaction path.

property initial_total_energies: ListOfExpectationValues: Initial total energy of all electrons and nuclear repulsion along the reaction path.

property non_active_electrons_energies: list[float]

Energy of the non-active electrons along the reaction path.

This the energy of all non-active electrons from, e.g., active space or projective embedding.

property nuclear_repulsions: list[float]: Nuclear repulsion energy along the reaction path.

property total_energies: ListOfExpectationValues: Total energy of all electrons and nuclear repulsion along the reaction path.

class ReactionPathProblemCalculatorResult

Bases: object

Result dataclass returned by the reaction path calculators.

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

Parameters:: ground_state_problem_results – The list of results for each ground state problem in the reaction path.

__init__(ground_state_problem_results: list[GroundStateProblemCalculatorResult]) → None

Parameters:: ground_state_problem_results (list[GroundStateProblemCalculatorResult])
Return type:: None

property active_electrons_energies: ListOfExpectationValues

Energy of the active electrons along the reaction path.

This does not include nuclear repulsion or the energy of frozen electrons from, e.g., active space or projective embedding.

property electronic_energies: ListOfExpectationValues

Energy of all electrons along the reaction path.

This is the total energy minus nuclear repulsion.

ground_state_problem_results: list[GroundStateProblemCalculatorResult]

property initial_electronic_energies: ListOfExpectationValues: Initial electronic energy of all electrons along the reaction path.

property initial_total_energies: ListOfExpectationValues: Initial total energy of all electrons and nuclear repulsion along the reaction path.

property non_active_electrons_energies: list[float]

Energy of the non-active electrons along the reaction path.

This the energy of all non-active electrons from, e.g., active space or projective embedding.

property nuclear_repulsions: list[float]: Nuclear repulsion energy along the reaction path.

property total_energies: ListOfExpectationValues: Total energy of all electrons and nuclear repulsion along the reaction path.