qiskit.chemistry.drivers.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}\\n\\nset {\\n basis sto-3g\\n scf_type pk\\n reference rhf\\n', molecule=None, basis='sto-3g', hf_method=<HFMethodType.RHF: 'rhf'>)[Quellcode]¶

Qiskit chemistry driver using the PSI4 program.

See http://www.psicode.org/

Parameter

config (Union[str, List[str]]) – A molecular configuration conforming to PSI4 format.
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the config parameter is ignored and the Molecule instance, along with basis and hf_method is used to build a basic config 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.
basis (str) – Basis set
hf_method (HFMethodType) – Hartree-Fock Method type

Verursacht

QiskitChemistryError – Invalid Input

__init__(config='molecule h2 {\\n 0 1\\n H 0.0 0.0 0.0\\n H 0.0 0.0 0.735\\n}\\n\\nset {\\n basis sto-3g\\n scf_type pk\\n reference rhf\\n', molecule=None, basis='sto-3g', hf_method=<HFMethodType.RHF: 'rhf'>)[Quellcode]¶

Parameter

config (Union[str, List[str]]) – A molecular configuration conforming to PSI4 format.
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the config parameter is ignored and the Molecule instance, along with basis and hf_method is used to build a basic config 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.
basis (str) – Basis set
hf_method (HFMethodType) – Hartree-Fock Method type

Verursacht

QiskitChemistryError – Invalid Input

Methods

__init__([config, molecule, basis, hf_method])

type config: 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.