113 lines
9.6 KiB
Plaintext
113 lines
9.6 KiB
Plaintext
---
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title: algorithms
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description: API reference for qiskit.chemistry.algorithms
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in_page_toc_min_heading_level: 2
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python_api_type: module
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python_api_name: qiskit.chemistry.algorithms
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---
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<span id="module-qiskit.chemistry.algorithms" />
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<span id="qiskit-chemistry-algorithms" />
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<span id="chemistry-specific-aqua-algorithms-qiskit-chemistry-algorithms" />
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# Chemistry specific Aqua algorithms
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<span id="module-qiskit.chemistry.algorithms" />
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`qiskit.chemistry.algorithms`
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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.
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# Chemistry Algorithms
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These are algorithms configured and/or functioning using chemistry specific knowledge. See also the Aqua [`algorithms`](qiskit.aqua.algorithms#module-qiskit.aqua.algorithms "qiskit.aqua.algorithms") for other algorithms in these categories which may also be used for chemistry problems such as [`VQE`](qiskit.aqua.algorithms.VQE "qiskit.aqua.algorithms.VQE").
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## Eigensolvers
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Algorithms that can find the eigenvalues of an operator, i.e. excited states for chemistry.
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**DEPRECATED** See the Excited States Solvers section below
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| -------------------------------------------------------------------------------------- | ---------------------------- |
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| [`QEomVQE`](qiskit.chemistry.algorithms.QEomVQE "qiskit.chemistry.algorithms.QEomVQE") | QEomVQE algorithm |
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| [`QEomEE`](qiskit.chemistry.algorithms.QEomEE "qiskit.chemistry.algorithms.QEomEE") | QEomEE algorithm (classical) |
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## Excited State Solvers
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Algorithms that can find the eigenvalues of an operator, i.e. excited states for chemistry.
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The interface for such solvers,
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| -------------------------------------------------------------------------------------------------------------------------- | ---------------------------------------- |
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| [`ExcitedStatesSolver`](qiskit.chemistry.algorithms.ExcitedStatesSolver "qiskit.chemistry.algorithms.ExcitedStatesSolver") | The excited states calculation interface |
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the solvers themselves
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| ----------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------- |
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| [`ExcitedStatesEigensolver`](qiskit.chemistry.algorithms.ExcitedStatesEigensolver "qiskit.chemistry.algorithms.ExcitedStatesEigensolver") | The calculation of excited states via an Eigensolver algorithm |
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| [`QEOM`](qiskit.chemistry.algorithms.QEOM "qiskit.chemistry.algorithms.QEOM") | The calculation of excited states via the qEOM algorithm |
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and factories to provision Quantum and/or Classical algorithms upon which the above solvers may depend
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| -------------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------ |
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| [`EigensolverFactory`](qiskit.chemistry.algorithms.EigensolverFactory "qiskit.chemistry.algorithms.EigensolverFactory") | A factory to construct a eigensolver based on a qubit operator transformation. |
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| [`NumPyEigensolverFactory`](qiskit.chemistry.algorithms.NumPyEigensolverFactory "qiskit.chemistry.algorithms.NumPyEigensolverFactory") | A factory to construct a NumPyEigensolver. |
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## Ground State Solvers
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Algorithms that can find the minimum eigenvalue of an operator, i.e. ground state for chemistry.
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The interface for such solvers,
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| -------------------------------------------------------------------------------------------------------------------- | -------------------------------------- |
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| [`GroundStateSolver`](qiskit.chemistry.algorithms.GroundStateSolver "qiskit.chemistry.algorithms.GroundStateSolver") | The ground state calculation interface |
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the solvers themselves
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| ----------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------ |
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| [`AdaptVQE`](qiskit.chemistry.algorithms.AdaptVQE "qiskit.chemistry.algorithms.AdaptVQE") | A ground state calculation employing the AdaptVQE algorithm. |
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| [`GroundStateEigensolver`](qiskit.chemistry.algorithms.GroundStateEigensolver "qiskit.chemistry.algorithms.GroundStateEigensolver") | Ground state computation using a minimum eigensolver. |
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| [`OrbitalOptimizationVQE`](qiskit.chemistry.algorithms.OrbitalOptimizationVQE "qiskit.chemistry.algorithms.OrbitalOptimizationVQE") | A ground state calculation employing the OOVQE algorithm. |
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and factories to provision Quantum and/or Classical algorithms upon which the above solvers may depend
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| ----------------------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------------------------------- |
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| [`MinimumEigensolverFactory`](qiskit.chemistry.algorithms.MinimumEigensolverFactory "qiskit.chemistry.algorithms.MinimumEigensolverFactory") | A factory to construct a minimum eigensolver based on a qubit operator transformation. |
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| [`NumPyMinimumEigensolverFactory`](qiskit.chemistry.algorithms.NumPyMinimumEigensolverFactory "qiskit.chemistry.algorithms.NumPyMinimumEigensolverFactory") | A factory to construct a NumPyMinimumEigensolver. |
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| [`VQEUCCSDFactory`](qiskit.chemistry.algorithms.VQEUCCSDFactory "qiskit.chemistry.algorithms.VQEUCCSDFactory") | A factory to construct a VQE minimum eigensolver with UCCSD ansatz wavefunction. |
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| [`VQEUVCCSDFactory`](qiskit.chemistry.algorithms.VQEUVCCSDFactory "qiskit.chemistry.algorithms.VQEUVCCSDFactory") | A factory to construct a VQE minimum eigensolver with UVCCSD ansatz wavefunction. |
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## Minimum Eigensolvers
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Algorithms that can find the minimum eigenvalue of an operator, i.e. ground state for chemistry.
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**DEPRECATED** See the Ground State Solvers section above
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| ----------------------------------------------------------------------------------------- | ----------- |
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| [`VQEAdapt`](qiskit.chemistry.algorithms.VQEAdapt "qiskit.chemistry.algorithms.VQEAdapt") | DEPRECATED. |
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## Potential Energy Surface Samplers
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Algorithms that can compute potential energy surfaces.
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| ----------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------ |
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| [`BOPESSampler`](qiskit.chemistry.algorithms.BOPESSampler "qiskit.chemistry.algorithms.BOPESSampler") | Class to evaluate the Born-Oppenheimer Potential Energy Surface (BOPES). |
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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
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| ----------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
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| [`pes_samplers`](qiskit.chemistry.algorithms.pes_samplers#module-qiskit.chemistry.algorithms.pes_samplers "qiskit.chemistry.algorithms.pes_samplers") | Potential energy surface samplers ([`qiskit.chemistry.algorithms.pes_samplers`](qiskit.chemistry.algorithms.pes_samplers#module-qiskit.chemistry.algorithms.pes_samplers "qiskit.chemistry.algorithms.pes_samplers")) |
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