ElectronicStructureResult#

class ElectronicStructureResult[ソース]#

ベースクラス: 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.

例外:: TypeError – Argument is None

formatted()[ソース]#

Formatted result as a list of strings

戻り値の型:: List[str]

classmethod from_eigensolver_result(raw_result)#

Constructs an EigenstateResult from an EigensolverResult.

パラメータ:: raw_result (EigensolverResult) – the raw result from which to build the EigenstateResult.
戻り値:: The constructed EigenstateResult.
戻り値の型:: EigenstateResult

classmethod from_minimum_eigensolver_result(raw_result)#

Constructs an EigenstateResult from an MinimumEigensolverResult.

パラメータ:: raw_result (MinimumEigensolverResult) – the raw result from which to build the EigenstateResult.
戻り値:: The constructed EigenstateResult.
戻り値の型:: EigenstateResult

classmethod from_result(raw_result)#

Constructs an EigenstateResult from another result type.

パラメータ:: raw_result (EigenstateResult | EigensolverResult | MinimumEigensolverResult) – the raw result from which to build the new one.
例外:: TypeError – when an unsupported result type is provided as input.
戻り値:: The constructed EigenstateResult.
戻り値の型:: EigenstateResult

has_dipole()[ソース]#

Returns whether dipole moment is present in result or not

戻り値の型:: bool

has_observables()[ソース]#: Returns whether result has aux op observables such as spin, num particles