qiskit.chemistry.drivers.FCIDumpDriver
class FCIDumpDriver(fcidump_input, atoms=None)
Qiskit 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_input is not a string or if atoms is not a list of valid atomic symbols as specified in QMolecule.
__init__
__init__(fcidump_input, atoms=None)
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_input is not a string or if atoms is not a list of valid atomic symbols as specified in QMolecule.
Methods
__init__(fcidump_input[, atoms]) | type fcidump_inputstr |
dump(q_mol, outpath[, orbsym, isym]) | Convenience method to produce an FCIDump output file. |
run() | Constructs a QMolecule instance out of a FCIDump file. |
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
dump
static dump(q_mol, outpath, orbsym=None, isym=1)
Convenience method to produce an FCIDump output file.
Parameters
- outpath (
str) – Path to the output file. - q_mol (
QMolecule) – QMolecule data to be dumped. It is assumed that the nuclear_repulsion_energy in this QMolecule instance contains the inactive core energy. - orbsym (
Optional[List[str]]) – A list of spatial symmetries of the orbitals. - isym (
int) – The spatial symmetry of the wave function.
Return type
None
hf_method
return Hartree-Fock method
Return type
str
molecule
return molecule
Return type
Optional[Molecule]
run
run()
Constructs a QMolecule instance out of a FCIDump file.
Return type
QMolecule
Returns
A QMolecule instance populated with a minimal set of required data.
supports_molecule
True for derived classes that support Molecule.
Return type
bool
Returns
True if Molecule is supported.