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')[fuente]#

Bases: ElectronicStructureDriver

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

Parámetros:: config (str | list[str]) – A molecular configuration conforming to Psi4 format.
Muestra:: QiskitNatureError – Psi4 Driver configuration should be a string or list of strings.

Methods

static check_method_supported(method)[fuente]#

Checks that Psi4 supports this method.

Parámetros:: method (MethodType) – the SCF method type.
Muestra:: UnsupportMethodError – If the method is not supported.

static from_molecule(molecule, basis='sto3g', method=MethodType.RHF, driver_kwargs=None)[fuente]#

Creates a driver from a molecule.

Parámetros:

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.

Devuelve:

The constructed driver instance.

Muestra:

QiskitNatureError – when an unknown unit is encountered.

Tipo del valor devuelto:

Psi4Driver

run()[fuente]#

Returns an ElectronicStructureProblem output as produced by the driver.

Tipo del valor devuelto:: ElectronicStructureProblem

static to_driver_basis(basis)[fuente]#

Converts basis to a driver acceptable basis.

Parámetros:: basis (str) – The basis set to be used.
Devuelve:: A driver acceptable basis.
Tipo del valor devuelto:: str

to_problem(*, basis=ElectronicBasis.MO, include_dipole=True)[fuente]#

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

Parámetros:

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).

Devuelve:

An ElectronicStructureProblem.

Tipo del valor devuelto:

ElectronicStructureProblem

to_qcschema(*, include_dipole=True)[fuente]#

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

Parámetros:: include_dipole (bool) – whether to include the custom dipole integrals in the QCSchema.
Devuelve:: A QCSchema storing all extracted system data computed by the driver.
Tipo del valor devuelto:: QCSchema