qcschema_to_problem

qcschema_to_problem(qcschema, *, basis=ElectronicBasis.MO, include_dipole=True)

Builds out an ElectronicStructureProblem from a QCSchema instance.

This method centralizes the construction of an ElectronicStructureProblem from a QCSchema.

Parameters:

• qcschema (QCSchema) – the QCSchema object from which to build the problem.

• basis (ElectronicBasis) – the ElectronicBasis of the generated problem.

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

Raises:

• QiskitNatureError – if either of the required 1- or 2-body electronic integrals are missing.

• NotImplementedError – if an unsupported ElectronicBasis is requested.

Returns:

An ElectronicStructureProblem instance.

Return type:

ElectronicStructureProblem