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)
Qiskit chemistry driver using the PySCF library.
See https://pyscf.org/index.html
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__
__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)
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 atomUnion[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.