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)[Quellcode]¶

Qiskit chemistry driver using the PyQuante2 library.

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

Parameter

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.

Verursacht

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)[Quellcode]¶

Parameter

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.

Verursacht

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

Rückgabetyp: str

property hf_method¶

return Hartree-Fock method

Rückgabetyp: str

property molecule¶

return molecule

Rückgabetyp: Optional[Molecule]

run()[Quellcode]¶

Runs driver to produce a QMolecule output.

Rückgabetyp: QMolecule
Rückgabe: A QMolecule containing the molecular data.

property supports_molecule¶

True for derived classes that support Molecule.

Rückgabetyp: bool
Rückgabe: True if Molecule is supported.