ElectronicStructureDriver¶

class ElectronicStructureDriver[source]¶

Bases: BaseDriver

Base class for Qiskit Nature’s electronic structure drivers.

Methods

abstract run()[source]¶

Returns an ElectronicStructureProblem output as produced by the driver.

abstract to_problem(*, basis=ElectronicBasis.MO, include_dipole=True)[source]¶

Extends the to_qcschema() method and translates the QCSchema object to an ElectronicStructureProblem.

Parameters:

basis (ElectronicBasis) – the ElectronicBasis in which to construct the problem.
include_dipole (bool) – whether or not to include an ElectronicDipoleMoment property in the generated problem (if the data is available).

Returns:

An ElectronicStructureProblem.

Return type:

ElectronicStructureProblem

abstract to_qcschema(*, include_dipole=True)[source]¶

Extracts all available information after the driver was run into a QCSchema object.

Parameters:: include_dipole (bool) – whether or not to include the custom dipole integrals in the QCSchema.
Returns:: A QCSchema storing all extracted system data computed by the driver.
Return type:: QCSchema