Psi4Driver

class Psi4Driver(config='molecule h2 {\n  0 1\n  H  0.0 0.0 0.0\n  H  0.0 0.0 0.735\n  no_com\n  no_reorient\n}\n\nset {\n  basis sto-3g\n  scf_type pk\n  reference rhf\n')

ベースクラス: ElectronicStructureDriver

Qiskit Nature driver using the Psi4 program. See http://www.psicode.org/

パラメータ:

config (str | list[str]) – A molecular configuration conforming to Psi4 format.

例外:

QiskitNatureError – Psi4 Driver configuration should be a string or list of strings.

Methods

static check_method_supported(method)

Checks that Psi4 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='sto3g', 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:

Psi4Driver

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 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