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)
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__
__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)
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 atomsUnion[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. |
basis
return basis
Return type
str
hf_method
return Hartree-Fock method
Return type
str
molecule
return molecule
Return type
Optional[Molecule]
run
run()
Runs driver to produce a QMolecule output.
Return type
QMolecule
Returns
A QMolecule containing the molecular data.
supports_molecule
True for derived classes that support Molecule.
Return type
bool
Returns
True if Molecule is supported.