qiskit.chemistry.core.MolecularChemistryResult¶

class MolecularChemistryResult(a_dict=None)[source]¶

Molecular chemistry Result

Energies are in Hartree and dipole moments in A.U unless otherwise stated.

__init__(a_dict=None)[source]¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`([a_dict])	Initialize self.
`clear`()	rtype `None`
`combine`(result)	Any property from the argument that exists in the receiver is updated.
`copy`()
`fromkeys`(iterable[, value])
`get`(k[,d])
`items`()
`keys`()
`pop`(key[, default])	If key is not found, d is returned if given, otherwise KeyError is raised.
`popitem`()	as a 2-tuple; but raise KeyError if D is empty.
`setdefault`(k[,d])
`update`(args, *kwargs)	If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v
`values`()

Attributes

`algorithm_result`	Returns raw algorithm result
`hartree_fock_energy`	Returns Hartree-Fock energy
`nuclear_dipole_moment`	Returns nuclear dipole moment X,Y,Z components in A.U when available from driver
`nuclear_repulsion_energy`	Returns nuclear repulsion energy when available from driver

property algorithm_result¶

Returns raw algorithm result

Return type: AlgorithmResult

clear()¶

Return type: None

combine(result)¶

Any property from the argument that exists in the receiver is updated. :type result: AlgorithmResult :param result: Argument result with properties to be set.

Raises: TypeError – Argument is None
Return type: None

get(k[, d]) → D[k] if k in D, else d. d defaults to None.¶

property hartree_fock_energy¶

Returns Hartree-Fock energy

Return type: float

items() → a set-like object providing a view on D’s items¶

keys() → a set-like object providing a view on D’s keys¶

property nuclear_dipole_moment¶

Returns nuclear dipole moment X,Y,Z components in A.U when available from driver

Return type: Optional[Tuple[Optional[float], Optional[float], Optional[float]]]

property nuclear_repulsion_energy¶

Returns nuclear repulsion energy when available from driver

Return type: Optional[float]

pop(key, default=None)¶

If key is not found, d is returned if given, otherwise KeyError is raised.

Return type: object

popitem()¶

as a 2-tuple; but raise KeyError if D is empty.

Return type: Tuple[object, object]

setdefault(k[, d]) → D.get(k,d), also set D[k]=d if k not in D¶

update(*args, **kwargs)¶

If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v

Return type: None

values() → an object providing a view on D’s values¶