qrunch.chemistry.calculators.reaction_path_calculation

Utility for evaluating a ground state problem calculator for every geometry along a reaction path.

Functions

calculate_along_reaction_path(...)

Calculate a ground state result for every geometry along a reaction path.

Classes

`GroundStateCalculation`	Protocol for calculating the ground state of a single geometry.
`GroundStateCalculationWithCallback`	Protocol for calculating the ground state of a single geometry while reporting intermediate states.
`GroundStateCalculationWithCallbackAndInitialResult`	Protocol for a calculation taking both a callback and the result of an earlier calculation.
`GroundStateCalculationWithInitialResult`	Protocol for calculating the ground state of a single geometry from the result of an earlier calculation.

class GroundStateCalculation

Bases: Protocol, Generic

Protocol for calculating the ground state of a single geometry.

__init__(*args, **kwargs)

class GroundStateCalculationWithCallback

Bases: Protocol, Generic

Protocol for calculating the ground state of a single geometry while reporting intermediate states.

__init__(*args, **kwargs)

class GroundStateCalculationWithCallbackAndInitialResult

Bases: Protocol, Generic

Protocol for a calculation taking both a callback and the result of an earlier calculation.

__init__(*args, **kwargs)

class GroundStateCalculationWithInitialResult

Bases: Protocol, Generic

Protocol for calculating the ground state of a single geometry from the result of an earlier calculation.

__init__(*args, **kwargs)

calculate_along_reaction_path(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, calculate_ground_state: GroundStateCalculation[ResultT]) → list[ResultT]

calculate_along_reaction_path(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, calculate_ground_state: GroundStateCalculationWithCallback[ResultT], *, callback: AdaptiveIterationCallback | None) → list[ResultT]

calculate_along_reaction_path(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, calculate_ground_state: GroundStateCalculationWithInitialResult[InitialResultT, ResultT], *, initial_vqe_results: Sequence[InitialResultT] | None) → list[ResultT]

calculate_along_reaction_path(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, calculate_ground_state: GroundStateCalculationWithCallbackAndInitialResult[InitialResultT, ResultT], *, callback: AdaptiveIterationCallback | None, initial_vqe_results: Sequence[InitialResultT] | None) → list[ResultT]

Calculate a ground state result for every geometry along a reaction path.

Lazy on-disk ground state problems (see LazyRestrictedGroundStateProblem and LazyUnrestrictedGroundStateProblem) are materialized one at a time via manifest() and released as soon as their result has been computed, keeping peak memory usage bounded by a single ground state problem.

The overloads tie each optional argument to the shape of calculate_ground_state, which accepts them as keyword arguments. An optional argument is only forwarded when it has a value, which gives the same result as forwarding None because the matching parameter of calculate_ground_state defaults to None.

Parameters:

reaction_path_problem (RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) – The reaction path problem holding the ground state problem of every geometry.
calculate_ground_state (GroundStateCalculation | GroundStateCalculationWithCallback | GroundStateCalculationWithInitialResult | GroundStateCalculationWithCallbackAndInitialResult) – Callable solving a single ground state problem of a geometry, and returns the result for that geometry.
callback (AdaptiveIterationCallback | None) – Optional callback registering intermediate states, passed unchanged to every geometry.
initial_vqe_results (Sequence | None) – Optional result of an earlier calculation of every geometry, used as the starting point. If set, must hold one entry per ground state problem of the reaction path.

Return type:

list[ResultT]