Source code for qiskit_nature.second_q.formats.qcschema.qc_properties

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"""The QCSchema properties dataclass."""
# pylint: disable=invalid-name

from __future__ import annotations

from dataclasses import dataclass

from .qc_base import _QCBase


[docs]@dataclass class QCProperties(_QCBase): """A dataclass to store the computed properties of the original calculation. For more information refer to [here](https://molssi-qc-schema.readthedocs.io/en/latest/auto_props.html#properties-schema). """ calcinfo_nbasis: int | None = None """The number of basis functions in the computation.""" calcinfo_nmo: int | None = None """The number of molecular orbitals in the computation.""" calcinfo_nalpha: int | None = None """The number of alpha-spin electrons in the computation.""" calcinfo_nbeta: int | None = None """The number of beta-spin electrons in the computation.""" calcinfo_natom: int | None = None """The number of atoms in the computation.""" return_energy: float | None = None """The returned energy of the computation. When :attr:`QCSchemaInput.driver` is `energy`, this value is identical to :attr:`QCSchema.return_result`.""" scf_one_electron_energy: float | None = None """The one-electron energy contribution to the total SCF energy.""" scf_two_electron_energy: float | None = None """The two-electron energy contribution to the total SCF energy.""" nuclear_repulsion_energy: float | None = None """The nuclear repulsion energy contribution to the total SCF energy.""" nuclear_dipole_moment: tuple[float, float, float] | None = None """The nuclear X, Y, and Z dipole components.""" scf_vv10_energy: float | None = None """The VV10 functional energy contribution to the total SCF energy.""" scf_xc_energy: float | None = None """The XC functional energy contribution to the total SCF energy.""" scf_dispersion_correction_energy: float | None = None """The dispersion correction appended to the underlying functional in a DFT-D method.""" scf_dipole_moment: tuple[float, float, float] | None = None """The total SCF X, Y, and Z dipole components.""" scf_total_energy: float | None = None """The total SCF energy.""" scf_iterations: int | None = None """The number of SCF iterations taken during the computation.""" mp2_same_spin_correlation_energy: float | None = None """The MP2 doubles correlation energy contribution from same-spin (e.g. triplet) correlations, without any user scaling.""" mp2_opposite_spin_correlation_energy: float | None = None """The MP2 doubles correlation energy contribution from opposite-spin (e.g. singlet) correlations, without any user scaling.""" mp2_singles_energy: float | None = None """The MP2 singles correlation energy. This value is `0.0` except in ROHF.""" mp2_doubles_energy: float | None = None """The total MP2 doubles correlation energy.""" mp2_correlation_energy: float | None = None """The total MP2 correlation energy.""" mp2_total_energy: float | None = None """The total MP2 energy (i.e. the sum of the SCF energy and MP2 correlation energy).""" mp2_dipole_moment: tuple[float, float, float] | None = None """The total MP2 X, Y, and Z dipole components.""" ccsd_same_spin_correlation_energy: float | None = None """The CCSD doubles correlation energy contribution from same-spin (e.g. triplet) correlations, without any user scaling.""" ccsd_opposite_spin_correlation_energy: float | None = None """The CCSD doubles correlation energy contribution from opposite-spin (e.g. singlet) correlations, without any user scaling.""" ccsd_singles_energy: float | None = None """The CCSD singles correlation energy. This value is `0.0` except in ROHF.""" ccsd_doubles_energy: float | None = None """The total CCSD doubles correlation energy.""" ccsd_correlation_energy: float | None = None """The total CCSD correlation energy.""" ccsd_total_energy: float | None = None """The total CCSD energy (i.e. the sum of the SCF energy and CCSD correlation energy).""" ccsd_prt_pr_correlation_energy: float | None = None """The total CCSD(T) correlation energy.""" ccsd_prt_pr_total_energy: float | None = None """The total CCSD(T) energy (i.e. the sum of the SCF energy and CCSD(T) correlation energy).""" ccsdt_correlation_energy: float | None = None """The total CCSDT correlation energy.""" ccsdt_total_energy: float | None = None """The total CCSDT energy (i.e. the sum of the SCF energy and CCSDT correlation energy).""" ccsdtq_correlation_energy: float | None = None """The total CCSDTQ correlation energy.""" ccsdtq_total_energy: float | None = None """The total CCSDTQ energy (i.e. the sum of the SCF energy and CCSDTQ correlation energy).""" ccsd_dipole_moment: tuple[float, float, float] | None = None """The total CCSD X, Y, and Z dipole components.""" ccsd_prt_pr_dipole_moment: tuple[float, float, float] | None = None """The total CCSD(T) X, Y, and Z dipole components.""" ccsdt_dipole_moment: tuple[float, float, float] | None = None """The total CCSDT X, Y, and Z dipole components.""" ccsdtq_dipole_moment: tuple[float, float, float] | None = None """The total CCSDTQ X, Y, and Z dipole components.""" ccsd_iterations: int | None = None """The number of CCSD iterations taken during the computation.""" ccsdt_iterations: int | None = None """The number of CCSDT iterations taken during the computation.""" ccsdtq_iterations: int | None = None """The number of CCSDTQ iterations taken during the computation."""