qiskit.chemistry.results.ElectronicStructureResult

class ElectronicStructureResult(a_dict=None)

The electronic structure result.

__init__(a_dict=None)

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])
has_dipole()	Returns whether dipole moment is present in result or not
has_observables()	Returns whether result has aux op observables such as spin, num particles
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

aux_operator_eigenvalues	return aux operator eigen values
computed_dipole_moment	Returns computed electronic part of dipole moment
computed_energies	Returns computed electronic part of ground state energy
dipole_moment	Returns dipole moment
dipole_moment_in_debye	Returns dipole moment in Debye
eigenenergies	returns eigen energies
eigenstates	returns eigen states
electronic_dipole_moment	Returns electronic dipole moment
electronic_energies	Returns electronic part of ground state energy
formatted	Formatted result as a list of strings
frozen_extracted_dipole_moment	Returns frozen extracted part of dipole moment
frozen_extracted_energy	Returns frozen extracted part of ground state energy
groundenergy	returns ground energy
groundstate	returns ground state
hartree_fock_energy	Returns Hartree-Fock energy
magnetization	Returns measured magnetization
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
num_particles	Returns measured number of particles
ph_extracted_dipole_moment	Returns particle hole extracted part of dipole moment
ph_extracted_energy	Returns particle hole extracted part of ground state energy
raw_result	Returns the raw algorithm result.
reverse_dipole_sign	Returns if electronic dipole moment sign should be reversed when adding to nuclear
spin	Returns computed spin
total_angular_momentum	Returns total angular momentum (S^2)
total_dipole_moment	Returns total dipole of moment
total_dipole_moment_in_debye	Returns total dipole of moment in Debye
total_energies	Returns ground state energy if nuclear_repulsion_energy is available from driver

property aux_operator_eigenvalues

return aux operator eigen values

Rückgabetyp

Optional[List[float]]

clear()

Rückgabetyp

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.

Verursacht

TypeError – Argument is None

Rückgabetyp

None

property computed_dipole_moment

Returns computed electronic part of dipole moment

Rückgabetyp

Optional[List[Tuple[Optional[float], Optional[float], Optional[float]]]]

property computed_energies

Returns computed electronic part of ground state energy

Rückgabetyp

ndarray

property dipole_moment

Returns dipole moment

Rückgabetyp

Optional[List[Tuple[Optional[float], Optional[float], Optional[float]]]]

property dipole_moment_in_debye

Returns dipole moment in Debye

Rückgabetyp

Optional[List[Tuple[Optional[float], Optional[float], Optional[float]]]]

property eigenenergies

returns eigen energies

Rückgabetyp

Optional[ndarray]

property eigenstates

returns eigen states

Rückgabetyp

Optional[List[Union[str, dict, Result, list, ndarray, Statevector, QuantumCircuit, Instruction, OperatorBase]]]

property electronic_dipole_moment

Returns electronic dipole moment

Rückgabetyp

Optional[List[Tuple[Optional[float], Optional[float], Optional[float]]]]

property electronic_energies

Returns electronic part of ground state energy

Rückgabetyp

ndarray

property formatted

Formatted result as a list of strings

Rückgabetyp

List[str]

property frozen_extracted_dipole_moment

Returns frozen extracted part of dipole moment

Rückgabetyp

Optional[List[Tuple[Optional[float], Optional[float], Optional[float]]]]

property frozen_extracted_energy

Returns frozen extracted part of ground state energy

Rückgabetyp

float

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

property groundenergy

returns ground energy

Rückgabetyp

Optional[float]

property groundstate

returns ground state

Rückgabetyp

Union[str, dict, Result, list, ndarray, Statevector, QuantumCircuit, Instruction, OperatorBase, None]

property hartree_fock_energy

Returns Hartree-Fock energy

Rückgabetyp

float

has_dipole()

Returns whether dipole moment is present in result or not

Rückgabetyp

bool

has_observables()

Returns whether result has aux op observables such as spin, num particles

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 magnetization

Returns measured magnetization

Rückgabetyp

Optional[List[float]]

property nuclear_dipole_moment

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

Rückgabetyp

Optional[Tuple[Optional[float], Optional[float], Optional[float]]]

property nuclear_repulsion_energy

Returns nuclear repulsion energy when available from driver

Rückgabetyp

Optional[float]

property num_particles

Returns measured number of particles

Rückgabetyp

Optional[List[float]]

property ph_extracted_dipole_moment

Returns particle hole extracted part of dipole moment

Rückgabetyp

Optional[List[Tuple[Optional[float], Optional[float], Optional[float]]]]

property ph_extracted_energy

Returns particle hole extracted part of ground state energy

Rückgabetyp

float

pop(key, default=None)

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

Rückgabetyp

object

popitem()

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

Rückgabetyp

Tuple[object, object]

property raw_result

Returns the raw algorithm result.

Rückgabetyp

Optional[AlgorithmResult]

property reverse_dipole_sign

Returns if electronic dipole moment sign should be reversed when adding to nuclear

Rückgabetyp

bool

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

property spin

Returns computed spin

Rückgabetyp

Optional[List[float]]

property total_angular_momentum

Returns total angular momentum (S^2)

Rückgabetyp

Optional[List[float]]

property total_dipole_moment

Returns total dipole of moment

Rückgabetyp

Optional[List[float]]

property total_dipole_moment_in_debye

Returns total dipole of moment in Debye

Rückgabetyp

Optional[List[float]]

property total_energies

Returns ground state energy if nuclear_repulsion_energy is available from driver

Rückgabetyp

ndarray

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

Rückgabetyp

None

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