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Chemistry specific Aqua algorithms (qiskit.chemistry.algorithms)

These are chemistry specific algorithms for Aqua. As they rely on chemistry specific knowledge and/or function they are here in chemistry rather than in Aqua.

Chemistry Algorithms

These are algorithms configured and/or functioning using chemistry specific knowledge. See also the Aqua algorithms for other algorithms in these categories which may also be used for chemistry problems such as VQE.

Eigensolvers

Algorithms that can find the eigenvalues of an operator, i.e. excited states for chemistry.

DEPRECATED See the Excited States Solvers section below

QEomVQE

QEomVQE algorithm

QEomEE

QEomEE algorithm (classical)

Excited State Solvers

Algorithms that can find the eigenvalues of an operator, i.e. excited states for chemistry.

The interface for such solvers,

ExcitedStatesSolver

The excited states calculation interface

the solvers themselves

ExcitedStatesEigensolver

The calculation of excited states via an Eigensolver algorithm

QEOM

The calculation of excited states via the qEOM algorithm

and factories to provision Quantum and/or Classical algorithms upon which the above solvers may depend

EigensolverFactory

A factory to construct a eigensolver based on a qubit operator transformation.

NumPyEigensolverFactory

A factory to construct a NumPyEigensolver.

Ground State Solvers

Algorithms that can find the minimum eigenvalue of an operator, i.e. ground state for chemistry.

The interface for such solvers,

GroundStateSolver

The ground state calculation interface

the solvers themselves

AdaptVQE

A ground state calculation employing the AdaptVQE algorithm.

GroundStateEigensolver

Ground state computation using a minimum eigensolver.

OrbitalOptimizationVQE

A ground state calculation employing the OOVQE algorithm.

and factories to provision Quantum and/or Classical algorithms upon which the above solvers may depend

MinimumEigensolverFactory

A factory to construct a minimum eigensolver based on a qubit operator transformation.

NumPyMinimumEigensolverFactory

A factory to construct a NumPyMinimumEigensolver.

VQEUCCSDFactory

A factory to construct a VQE minimum eigensolver with UCCSD ansatz wavefunction.

VQEUVCCSDFactory

A factory to construct a VQE minimum eigensolver with UVCCSD ansatz wavefunction.

Minimum Eigensolvers

Algorithms that can find the minimum eigenvalue of an operator, i.e. ground state for chemistry.

DEPRECATED See the Ground State Solvers section above

VQEAdapt

DEPRECATED.

Potential Energy Surface Samplers

Algorithms that can compute potential energy surfaces.

BOPESSampler

Class to evaluate the Born-Oppenheimer Potential Energy Surface (BOPES).

The samplers include extrapolators to facilitate convergence across a set of points and support of various potentials. More detail may be found in the sub-module linked below

pes_samplers

Potential energy surface samplers (qiskit.chemistry.algorithms.pes_samplers)

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