MolecularGroundStateResult

class MolecularGroundStateResult(a_dict=None)

Molecular Ground State Energy Result.

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

Attributes

MolecularGroundStateResult.algorithm_result	Returns raw algorithm result
MolecularGroundStateResult.computed_dipole_moment	Returns computed electronic part of dipole moment
MolecularGroundStateResult.computed_electronic_energy	Returns computed electronic part of ground state energy
MolecularGroundStateResult.dipole_moment	Returns dipole moment
MolecularGroundStateResult.dipole_moment_in_debye	Returns dipole moment in Debye
MolecularGroundStateResult.electronic_dipole_moment	Returns electronic dipole moment
MolecularGroundStateResult.electronic_energy	Returns electronic part of ground state energy
MolecularGroundStateResult.energy	Returns ground state energy if nuclear_repulsion_energy is available from driver
MolecularGroundStateResult.formatted	Formatted result as a list of strings
MolecularGroundStateResult.frozen_extracted_dipole_moment	Returns frozen extracted part of dipole moment
MolecularGroundStateResult.frozen_extracted_energy	Returns frozen extracted part of ground state energy
MolecularGroundStateResult.hartree_fock_energy	Returns Hartree-Fock energy
MolecularGroundStateResult.magnetization	Returns measured magnetization
MolecularGroundStateResult.nuclear_dipole_moment	Returns nuclear dipole moment X,Y,Z components in A.U when available from driver
MolecularGroundStateResult.nuclear_repulsion_energy	Returns nuclear repulsion energy when available from driver
MolecularGroundStateResult.num_particles	Returns measured number of particles
MolecularGroundStateResult.ph_extracted_dipole_moment	Returns particle hole extracted part of dipole moment
MolecularGroundStateResult.ph_extracted_energy	Returns particle hole extracted part of ground state energy
MolecularGroundStateResult.reverse_dipole_sign	Returns if electronic dipole moment sign should be reversed when adding to nuclear
MolecularGroundStateResult.spin	Returns computed spin
MolecularGroundStateResult.total_angular_momentum	Returns total angular momentum (S^2)
MolecularGroundStateResult.total_dipole_moment	Returns total dipole of moment
MolecularGroundStateResult.total_dipole_moment_in_debye	Returns total dipole of moment in Debye

Methods

MolecularGroundStateResult.__getitem__(key)
MolecularGroundStateResult.__len__()
MolecularGroundStateResult.clear()	rtype None
MolecularGroundStateResult.combine(result)	Any property from the argument that exists in the receiver is updated.
MolecularGroundStateResult.copy()
MolecularGroundStateResult.fromkeys(iterable)
MolecularGroundStateResult.get(k[,d])
MolecularGroundStateResult.has_dipole()	Returns whether dipole moment is present in result or not
MolecularGroundStateResult.has_observables()	Returns whether result has aux op observables such as spin, num particles
MolecularGroundStateResult.items()
MolecularGroundStateResult.keys()
MolecularGroundStateResult.pop(key[, default])	If key is not found, d is returned if given, otherwise KeyError is raised.
MolecularGroundStateResult.popitem()	as a 2-tuple; but raise KeyError if D is empty.
MolecularGroundStateResult.setdefault(k[,d])
MolecularGroundStateResult.update(*args, …)	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
MolecularGroundStateResult.values()
MolecularGroundStateResult.__len__()
MolecularGroundStateResult.__getitem__(key)