qrunch.chemistry.ground_state_problem.calculators.quantum_phase_estimation_calculators

Module containing a QPE-based ground state energy calculator for chemistry problems.

Classes

`BasicQuantumPhaseEstimationGroundStateProblemCalculator`	Class for calculating the ground state energy of a molecule using quantum phase estimation.
`BayesianQuantumPhaseEstimationGroundStateProblemCalculator`	Class for calculating the ground state energy of a molecule using Bayesian quantum phase estimation.

class BasicQuantumPhaseEstimationGroundStateProblemCalculator

Bases: object

Class for calculating the ground state energy of a molecule using quantum phase estimation.

__init__(quantum_phase_estimator: SecondQuantizationBasicQuantumPhaseEstimation, *, paired_electron_approximation: bool) → None

Initialize the molecular ground state energy calculator.

Parameters:

quantum_phase_estimator (SecondQuantizationBasicQuantumPhaseEstimation) – The quantum phase estimation algorithm to use for the calculation.
paired_electron_approximation (bool) – Whether to use the paired-electron approximation.

Return type:

None

Calculate the expectation value of the ground state energy of the given molecule.

Parameters:: ground_state_problem (RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) – Ground state problem to calculate energy for.
Return type:: GroundStateProblemCalculatorResult

class BayesianQuantumPhaseEstimationGroundStateProblemCalculator