ElectronicStructureResult¶

class ElectronicStructureResult[source]¶

Bases: EigenstateResult

The electronic structure result.

Attributes

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

electronic_density¶: Returns the measured electronic density.

electronic_dipole_moment¶: Returns electronic dipole moment

electronic_energies¶: Returns electronic part of ground state energy

extracted_transformer_dipole¶: Returns the sum of all extracted dipole moments.

extracted_transformer_dipoles¶: Returns the dipole moments extracted by any applied transformers.

extracted_transformer_energies¶: Returns the energies extracted by any applied transformers.

extracted_transformer_energy¶: Returns the sum of all extracted energies.

groundenergy¶: Returns the lowest eigenvalue.

groundstate¶: Returns the lowest eigenstate.

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

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

Methods

combine(result)¶

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

Raises:: TypeError – Argument is None

formatted()[source]¶

Formatted result as a list of strings

Return type:: List[str]

classmethod from_eigensolver_result(raw_result)¶

Constructs an EigenstateResult from an EigensolverResult.

Parameters:: raw_result (EigensolverResult) – the raw result from which to build the EigenstateResult.
Returns:: The constructed EigenstateResult.
Return type:: EigenstateResult

classmethod from_minimum_eigensolver_result(raw_result)¶

Constructs an EigenstateResult from an MinimumEigensolverResult.

Parameters:: raw_result (MinimumEigensolverResult) – the raw result from which to build the EigenstateResult.
Returns:: The constructed EigenstateResult.
Return type:: EigenstateResult

classmethod from_result(raw_result)¶

Constructs an EigenstateResult from another result type.

Parameters:: raw_result (EigenstateResult | EigensolverResult | MinimumEigensolverResult) – the raw result from which to build the new one.
Raises:: TypeError – when an unsupported result type is provided as input.
Returns:: The constructed EigenstateResult.
Return type:: EigenstateResult

has_dipole()[source]¶

Returns whether dipole moment is present in result or not

Return type:: bool

has_observables()[source]¶: Returns whether result has aux op observables such as spin, num particles