qiskit.chemistry.drivers.PySCFDriver¶

class PySCFDriver(atom='H 0.0 0.0 0.0; H 0.0 0.0 0.735', unit=<UnitsType.ANGSTROM: 'Angstrom'>, charge=0, spin=0, basis='sto3g', hf_method=<HFMethodType.RHF: 'rhf'>, conv_tol=1e-09, max_cycle=50, init_guess=<InitialGuess.MINAO: 'minao'>, max_memory=None, molecule=None)[source]¶

Qiskit chemistry driver using the PySCF library.

See https://sunqm.github.io/pyscf/

Parameters

atom (Union[str, List[str]]) – Atom 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.
unit (UnitsType) – Angstrom or Bohr
charge (int) – Charge on the molecule
spin (int) – Spin (2S), in accordance with how PySCF defines a molecule in pyscf.gto.mole.Mole
basis (str) – Basis set
hf_method (HFMethodType) – Hartree-Fock Method type
conv_tol (float) – Convergence tolerance see PySCF docs and pyscf/scf/hf.py
max_cycle (int) – Max convergence cycles see PySCF docs and pyscf/scf/hf.py, has a min. value of 1.
init_guess (InitialGuess) – See PySCF pyscf/scf/hf.py init_guess_by_minao/1e/atom methods
max_memory (Optional[int]) – Maximum memory that PySCF should use
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the atom, unit, charge and spin 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__(atom='H 0.0 0.0 0.0; H 0.0 0.0 0.735', unit=<UnitsType.ANGSTROM: 'Angstrom'>, charge=0, spin=0, basis='sto3g', hf_method=<HFMethodType.RHF: 'rhf'>, conv_tol=1e-09, max_cycle=50, init_guess=<InitialGuess.MINAO: 'minao'>, max_memory=None, molecule=None)[source]¶

Parameters

atom (Union[str, List[str]]) – Atom 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.
unit (UnitsType) – Angstrom or Bohr
charge (int) – Charge on the molecule
spin (int) – Spin (2S), in accordance with how PySCF defines a molecule in pyscf.gto.mole.Mole
basis (str) – Basis set
hf_method (HFMethodType) – Hartree-Fock Method type
conv_tol (float) – Convergence tolerance see PySCF docs and pyscf/scf/hf.py
max_cycle (int) – Max convergence cycles see PySCF docs and pyscf/scf/hf.py, has a min. value of 1.
init_guess (InitialGuess) – See PySCF pyscf/scf/hf.py init_guess_by_minao/1e/atom methods
max_memory (Optional[int]) – Maximum memory that PySCF should use
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the atom, unit, charge and spin 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__([atom, unit, charge, spin, basis, …])

type atom: 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.