get_pes_info

optking.optimize.get_pes_info(H: ndarray, computer: ComputeWrapper, o_molsys: Molsys, opt_history: History, params: OptParams, hessian_protocol='update', requires=('energy', 'gradient'))

Calculate, update, or guess hessian as appropriate. Calculate gradient, pulling gradient from hessian output if possible. :param H: current Hessian :type H: np.ndarray :param computer: :type computer: compute_wrappers.ComputeWrapper :param o_molsys: :type o_molsys: molsys.Molsys :param opt_history: :type opt_history: history.History :param params: :type params: op.OptParams :param requires: (“energy”, “gradient”, “hessian”) :type requires: list :param hessian_protocol: one of (“unneeded”, “compute”, “guess”, “update”) :type hessian_protocol: str

Return type

np.ndarray,