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
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) |