GaussianDriver

class GaussianDriver(config='# rhf/sto-3g scf(conventional)\n\nh2 molecule\n\n0 1\nH   0.0  0.0    0.0\nH   0.0  0.0    0.735\n\n')

ベースクラス: ElectronicStructureDriver

Qiskit Nature driver using the Gaussian™ 16 program.

See http://gaussian.com/gaussian16/

This driver uses the Gaussian open-source Gaussian 16 interfacing code in order to access integrals and other electronic structure information as computed by G16 for the given molecule. The job control file, as provided here for the molecular configuration, is augmented for our needs here such as to have it output a MatrixElement file.

パラメータ:

config (str | list[str]) – A molecular configuration conforming to Gaussian™ 16 format.

例外:

QiskitNatureError – Invalid Input

Methods

static check_method_supported(method)

Checks that Gaussian supports this method.

パラメータ:

method (MethodType) – the SCF method type.

例外:

UnsupportMethodError – If the method is not supported.

static from_molecule(molecule, *, basis='sto-3g', method=MethodType.RHF, driver_kwargs=None)

Creates a driver from a molecule.

パラメータ:

• molecule (MoleculeInfo) – the molecular information.

• basis (str) – the basis set.

• method (MethodType) – the SCF method type.

• driver_kwargs (dict[str, Any] | None) – keyword arguments to be passed to driver.

戻り値:

The constructed driver instance.

例外:

QiskitNatureError – when an unknown unit is encountered.

戻り値の型:

GaussianDriver

run()

Returns an ElectronicStructureProblem output as produced by the driver.

戻り値の型:

ElectronicStructureProblem

static to_driver_basis(basis)

Converts basis to a driver acceptable basis.

パラメータ:

basis (str) – The basis set to be used.

戻り値:

A driver acceptable basis.

戻り値の型:

str

to_problem(*, basis=ElectronicBasis.MO, include_dipole=True)

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

パラメータ:

• 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).

戻り値:

An ElectronicStructureProblem.

戻り値の型:

ElectronicStructureProblem

to_qcschema(*, include_dipole=True)

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

パラメータ:

include_dipole (bool) – whether or not to include the custom dipole integrals in the QCSchema.

戻り値:

A QCSchema storing all extracted system data computed by the driver.

戻り値の型:

QCSchema