qrunch.chemistry.reaction_path_problem.calculators.vqe_reaction_path_problem_calculators

Classes for calculating the ground state energy along a reaction path using a VQE algorithm.

Classes

AdaptiveVqeReactionPathProblemCalculator

Class for calculating the reaction path energies using an adaptive VQE algorithm.

BeastAcceleratedAdaptiveVqeReactionPathProblemCalculator

Class for calculating the ground state energies of a reaction path.

BeastVqeReactionPathProblemCalculator

Class for calculating the ground state energies of a reaction path using a BEAST-VQE algorithm.
class AdaptiveVqeReactionPathProblemCalculator

Bases: object

Class for calculating the reaction path energies using an adaptive VQE algorithm.

__init__(ground_state_problem_calculator: AdaptiveVqeGroundStateProblemCalculator) → None

Initialize the reaction path energy calculator.

Parameters:

ground_state_problem_calculator (AdaptiveVqeGroundStateProblemCalculator)

Return type:

None

calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, callback: AdaptiveIterationCallback | None = None) → AdaptiveVqeReactionPathProblemCalculatorResult

Calculate the ground state energies along path of the given reaction path problem.

Parameters:
Return type:

AdaptiveVqeReactionPathProblemCalculatorResult

class BeastAcceleratedAdaptiveVqeReactionPathProblemCalculator

Bases: object

Class for calculating the ground state energies of a reaction path.

This calculation is using an adaptive algorithm accelerated by a BEAST-VQE algorithm. The BEAST-VQE algorithm is a combination of using the FAST-VQE idea behind adaptively adding gates to a VQE (https://doi.org/10.1103/PhysRevA.108.052422) coupled with the orbital-optimization correction from (https://doi.org/10.1038/s41534-023-00730-8).

The latter is a necessary correction when using the paired-electron approximation thereby the name ‘BEAST’ (Bosonic Encoding Adaptive Sampling Theory).

__init__(ground_state_problem_calculator: BeastAcceleratedAdaptiveVqeGroundStateProblemCalculator) → None

Initialize the reaction path energy calculator.

Parameters:

ground_state_problem_calculator (BeastAcceleratedAdaptiveVqeGroundStateProblemCalculator)

Return type:

None

calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, callback: AdaptiveIterationCallback | None = None) → AdaptiveVqeReactionPathProblemCalculatorResult

Calculate the ground state energies along path of the given reaction path problem.

Parameters:
Return type:

AdaptiveVqeReactionPathProblemCalculatorResult

class BeastVqeReactionPathProblemCalculator

Bases: object

Class for calculating the ground state energies of a reaction path using a BEAST-VQE algorithm.

The BEAST-VQE algorithm is a combination of using the FAST-VQE idea behind adaptively adding gates to a VQE (https://doi.org/10.1103/PhysRevA.108.052422) coupled with the orbital-optimization correction from (https://doi.org/10.1038/s41534-023-00730-8).

The latter is a necessary correction when using the paired-electron approximation thereby the name ‘BEAST’ (Bosonic Encoding Adaptive Sampling Theory).

__init__(ground_state_problem_calculator: BeastVqeGroundStateProblemCalculator) → None

Initialize the reaction path energy calculator.

Parameters:

ground_state_problem_calculator (BeastVqeGroundStateProblemCalculator)

Return type:

None

calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem, callback: AdaptiveIterationCallback | None = None) → BeastVqeReactionPathProblemCalculatorResult

Calculate the ground state energies along path of the given reaction path problem.

Parameters:
Return type:

BeastVqeReactionPathProblemCalculatorResult