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

# This code is part of a Qiskit project.
# (C) Copyright IBM 2022, 2023.
# This code is licensed under the Apache License, Version 2.0. You may
# obtain a copy of this license in the LICENSE.txt file in the root directory
# of this source tree or at
# Any modifications or derivative works of this code must retain this
# copyright notice, and modified files need to carry a notice indicating
# that they have been altered from the originals.

"""The QCSchema model dataclass."""

from __future__ import annotations

from dataclasses import dataclass
from typing import Any, cast

import h5py

from .qc_base import _QCBase
from .qc_basis_set import QCBasisSet

[docs]@dataclass class QCModel(_QCBase): """A dataclass to store the mathematical model information used in the original calculation. For more information refer to [here]( """ method: str """The method used for the computation of this object.""" basis: str | QCBasisSet """The basis set used during the computation. This can be either a simple string or a full :class:`QCBasisSet` specification."""
[docs] @classmethod def from_dict(cls, data: dict[str, Any]) -> QCModel: basis: str | dict[str, Any] | QCBasisSet = data.pop("basis") if isinstance(basis, dict): basis = QCBasisSet.from_dict(basis) return cls(**data, basis=basis)
[docs] def to_hdf5(self, group: h5py.Group) -> None: if isinstance(self.basis, QCBasisSet): basis_group = group.require_group("basis") self.basis.to_hdf5(basis_group) else: group.attrs["basis"] = self.basis group.attrs["method"] = self.method
@classmethod def _from_hdf5_group(cls, h5py_group: h5py.Group) -> QCModel: basis: str | QCBasisSet if "basis" in h5py_group.keys(): basis = cast(QCBasisSet, QCBasisSet.from_hdf5(h5py_group["basis"])) else: basis = h5py_group.attrs["basis"] return cls( method=h5py_group.attrs["method"], basis=basis, )