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.

Références

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.

Paramètres

• 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.

Lève

QiskitChemistryError – If fcidump_input is not a string or if atoms is not a list of valid atomic symbols as specified in QMolecule.

__init__(fcidump_input, atoms=None)

Paramètres

• 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.

Lève

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_input str
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.

property basis

return basis

Type renvoyé

str

static dump(q_mol, outpath, orbsym=None, isym=1)

Convenience method to produce an FCIDump output file.

Paramètres

• 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.

Type renvoyé

None

property hf_method

return Hartree-Fock method

Type renvoyé

str

property molecule

return molecule

Type renvoyé

Optional[Molecule]

run()

Constructs a QMolecule instance out of a FCIDump file.

Type renvoyé

QMolecule

Renvoie

A QMolecule instance populated with a minimal set of required data.

property supports_molecule

True for derived classes that support Molecule.

Type renvoyé

bool

Renvoie

True if Molecule is supported.