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')[source]#

Bases: ElectronicStructureDriver

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

প্যারামিটার:

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

রেইজেস:

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

Methods

static check_method_supported(method)[source]#

Checks that Psi4 supports this method.

প্যারামিটার:

method (MethodType) -- the SCF method type.

রেইজেস:

UnsupportMethodError -- If the method is not supported.

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

Creates a driver from a molecule.

প্যারামিটার:

  • 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.

রিটার্নস:

The constructed driver instance.

রেইজেস:

QiskitNatureError -- when an unknown unit is encountered.

রিটার্ন টাইপ:

Psi4Driver

run()[source]#

Returns an ElectronicStructureProblem output as produced by the driver.

রিটার্ন টাইপ:

ElectronicStructureProblem

static to_driver_basis(basis)[source]#

Converts basis to a driver acceptable basis.

প্যারামিটার:

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

রিটার্নস:

A driver acceptable basis.

রিটার্ন টাইপ:

str

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

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

প্যারামিটার:
রিটার্নস:

An ElectronicStructureProblem.

রিটার্ন টাইপ:

ElectronicStructureProblem

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

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

প্যারামিটার:

include_dipole (bool) -- whether to include the custom dipole integrals in the QCSchema.

রিটার্নস:

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

রিটার্ন টাইপ:

QCSchema