qiskit.chemistry.drivers.PyQuanteDriver¶

class PyQuanteDriver(atoms='H 0.0 0.0 0.0; H 0.0 0.0 0.735', units=<UnitsType.ANGSTROM: 'Angstrom'>, charge=0, multiplicity=1, basis=<BasisType.BSTO3G: 'sto3g'>, hf_method=<HFMethodType.RHF: 'rhf'>, tol=1e-08, maxiters=100, molecule=None)[source]¶

Qiskit chemistry driver using the PyQuante2 library.

See https://github.com/rpmuller/pyquante2

Parameters

atoms (Union[str, List[str]]) – Atoms list or string separated by semicolons or line breaks. Each element in the list is an atom followed by position e.g. H 0.0 0.0 0.5. The preceding example shows the XYZ format for position but Z-Matrix format is supported too here.
units (UnitsType) – Angstrom or Bohr
charge (int) – Charge on the molecule
multiplicity (int) – Spin multiplicity (2S+1)
basis (BasisType) – Basis set; sto3g, 6-31g or 6-31g**
hf_method (HFMethodType) – Hartree-Fock Method type
tol (float) – Convergence tolerance see pyquante2.scf hamiltonians and iterators
maxiters (int) – Convergence max iterations see pyquante2.scf hamiltonians and iterators, has a min. value of 1.
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the atoms, units, charge and multiplicity parameters are all ignored as the Molecule instance now defines these instead. The Molecule object is read when the driver is run and converted to the driver dependent configuration for the computation. This allows, for example, the Molecule geometry to be updated to compute different points.

Raises

QiskitChemistryError – Invalid Input

__init__(atoms='H 0.0 0.0 0.0; H 0.0 0.0 0.735', units=<UnitsType.ANGSTROM: 'Angstrom'>, charge=0, multiplicity=1, basis=<BasisType.BSTO3G: 'sto3g'>, hf_method=<HFMethodType.RHF: 'rhf'>, tol=1e-08, maxiters=100, molecule=None)[source]¶

Parameters

atoms (Union[str, List[str]]) – Atoms list or string separated by semicolons or line breaks. Each element in the list is an atom followed by position e.g. H 0.0 0.0 0.5. The preceding example shows the XYZ format for position but Z-Matrix format is supported too here.
units (UnitsType) – Angstrom or Bohr
charge (int) – Charge on the molecule
multiplicity (int) – Spin multiplicity (2S+1)
basis (BasisType) – Basis set; sto3g, 6-31g or 6-31g**
hf_method (HFMethodType) – Hartree-Fock Method type
tol (float) – Convergence tolerance see pyquante2.scf hamiltonians and iterators
maxiters (int) – Convergence max iterations see pyquante2.scf hamiltonians and iterators, has a min. value of 1.
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the atoms, units, charge and multiplicity parameters are all ignored as the Molecule instance now defines these instead. The Molecule object is read when the driver is run and converted to the driver dependent configuration for the computation. This allows, for example, the Molecule geometry to be updated to compute different points.

Raises

QiskitChemistryError – Invalid Input

Methods

__init__([atoms, units, charge, …])

type atoms: Union[str, List[str]]

run()

Runs driver to produce a QMolecule output.

Attributes

`basis`	return basis
`hf_method`	return Hartree-Fock method
`molecule`	return molecule
`supports_molecule`	True for derived classes that support Molecule.

property basis¶

return basis

Return type: str

property hf_method¶

return Hartree-Fock method

Return type: str

property molecule¶

return molecule

Return type: Optional[Molecule]

run()[source]¶

Runs driver to produce a QMolecule output.

Return type: QMolecule
Returns: A QMolecule containing the molecular data.

property supports_molecule¶

True for derived classes that support Molecule.

Return type: bool
Returns: True if Molecule is supported.