FCIDumpDriver¶
-
class
FCIDumpDriver(fcidump_input, atoms=None)[source]¶ Bases:
qiskit.chemistry.drivers.fermionic_driver.FermionicDriverQiskit chemistry driver reading an FCIDump file.
The FCIDump format is partially defined in Knowles1989.
References
- Knowles1989: Peter J. Knowles, Nicholas C. Handy,
A determinant based full configuration interaction program, Computer Physics Communications, Volume 54, Issue 1, 1989, Pages 75-83, ISSN 0010-4655, https://doi.org/10.1016/0010-4655(89)90033-7.
- Parameters
fcidump_input (
str) – Path to the FCIDump file.atoms (
Optional[List[str]]) – Allows to specify the atom list of the molecule. If it is provided, the created QMolecule instance will permit frozen core Hamiltonians. This list must consist of valid atom symbols.
- Raises
QiskitChemistryError – If
fcidump_inputis not a string or ifatomsis not a list of valid atomic symbols as specified inQMolecule.
Methods
Convenience method to produce an FCIDump output file.
Constructs a QMolecule instance out of a FCIDump file.
Attributes
-
basis¶ return basis
- Return type
str
-
hf_method¶ return Hartree-Fock method
- Return type
str
-
molecule¶ return molecule
- Return type
Optional[Molecule]
-
supports_molecule¶ True for derived classes that support Molecule.
- Return type
bool- Returns
True if Molecule is supported.