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)[código fonte]¶ Qiskit chemistry driver using the PyQuante2 library.
See https://github.com/rpmuller/pyquante2
- Parâmetros
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 Bohrcharge (
int
) – Charge on the moleculemultiplicity (
int
) – Spin multiplicity (2S+1)basis (
BasisType
) – Basis set; sto3g, 6-31g or 6-31g**hf_method (
HFMethodType
) – Hartree-Fock Method typetol (
float
) – Convergence tolerance see pyquante2.scf hamiltonians and iteratorsmaxiters (
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.
- Levanta
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)[código fonte]¶ - Parâmetros
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 Bohrcharge (
int
) – Charge on the moleculemultiplicity (
int
) – Spin multiplicity (2S+1)basis (
BasisType
) – Basis set; sto3g, 6-31g or 6-31g**hf_method (
HFMethodType
) – Hartree-Fock Method typetol (
float
) – Convergence tolerance see pyquante2.scf hamiltonians and iteratorsmaxiters (
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.
- Levanta
QiskitChemistryError – Invalid Input
Methods
__init__
([atoms, units, charge, …])- type atoms
Union
[str
,List
[str
]]
run
()Runs driver to produce a QMolecule output.
Attributes
return basis
return Hartree-Fock method
return molecule
True for derived classes that support Molecule.
-
property
basis
¶ return basis
- Tipo de retorno
str
-
property
hf_method
¶ return Hartree-Fock method
- Tipo de retorno
str
-
property
molecule
¶ return molecule
- Tipo de retorno
Optional
[Molecule
]
-
run
()[código fonte]¶ Runs driver to produce a QMolecule output.
- Tipo de retorno
QMolecule
- Retorna
A QMolecule containing the molecular data.
-
property
supports_molecule
¶ True for derived classes that support Molecule.
- Tipo de retorno
bool
- Retorna
True if Molecule is supported.