Código fuente para qiskit_nature.second_q.drivers.gaussiand.gaussian_log_driver

# This code is part of a Qiskit project.
# (C) Copyright IBM 2020, 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 http://www.apache.org/licenses/LICENSE-2.0.
# 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.

""" Gaussian Log Driver """

from __future__ import annotations

from typing import Union
import logging

from qiskit_nature import QiskitNatureError
import qiskit_nature.optionals as _optionals

from ..base_driver import BaseDriver
from .gaussian_utils import run_g16
from .gaussian_log_result import GaussianLogResult

logger = logging.getLogger(__name__)

[documentos]@_optionals.HAS_GAUSSIAN.require_in_instance class GaussianLogDriver(BaseDriver): """Gaussian™ 16 log driver. Qiskit Nature driver using the Gaussian™ 16 program that provides the log back, via :class:`GaussianLogResult`, for access to the log and data recorded there. See http://gaussian.com/gaussian16/ This driver does not use Gaussian 16 interfacing code, as certain data such as forces properties are not present in the MatrixElement file. The log is returned as a :class:`GaussianLogResult` allowing it to be parsed for whatever data may be of interest. This result class also contains ready access to certain data within the log. """ def __init__(self, jcf: Union[str, list[str]]) -> None: r""" Args: jcf: A job control file conforming to Gaussian™ 16 format. This can be provided as a single string with '\\n' line separators or as a list of strings. Raises: QiskitNatureError: Invalid Input """ if not isinstance(jcf, list) and not isinstance(jcf, str): raise QiskitNatureError(f"Invalid input for Gaussian Log Driver '{jcf}'") if isinstance(jcf, list): jcf = "\n".join(jcf) self._jcf = jcf super().__init__()
[documentos] def run(self) -> GaussianLogResult: # type: ignore[override] """Runs the driver to produce a result given the supplied job control file. Returns: A log file result. Raises: QiskitNatureError: Missing output log """ # The job control file, needs to end with a blank line to be valid for # Gaussian to process it. We simply add the blank line here if not. cfg = self._jcf while not cfg.endswith("\n\n"): cfg += "\n" logger.debug( "User supplied job control file raw: '%s'", cfg.replace("\r", "\\r").replace("\n", "\\n"), ) logger.debug("User supplied job control file\n%s", cfg) all_text = run_g16(cfg) if not all_text: raise QiskitNatureError("Failed to capture log from stdout") return GaussianLogResult(all_text)