RelaxDimerParameters

class RelaxDimerParameters(max_forces=None, max_steps=None, max_step_length=None, finite_difference_method=None, constraints=None, trajectory_filename=None, trajectory_object_id=None, log_filename_prefix=<class 'NL.ComputerScienceUtilities.NLFlag._NLFlag.Automatic'>, trajectory_interval=None, restart_strategy=None, remove_drift=None, enable_optimization_stop_file=None, trial_step_length=None, min_rot_force=None, max_rot_force=None, trial_angle=None, max_number_of_rotations=None, extrapolate_rot_force=None)

Class for representing RelaxDimerParameters.

Parameters:

• max_forces (PhysicalQuantity with force units) – The maximum force convergence criterion.
  Default: 0.05 * eV / Angstrom

• max_steps (int) – The maximum number of optimization steps allowed.
  Default: 200

• max_step_length (PhysicalQuantity with length units) – The maximum step length the optimizer may take.
  Default: 0.2 * Angstrom

• finite_difference_method (NLFlag (Forward | Central)) – The finite difference scheme to use. Forward uses only one configuration for the force calculation, while Central uses two configurations. Thus, Forward is about a third faster than Central. However, Central is more accurate and stable which can result in overall fewer steps to convergence. If Forward is used, it is recommended to adjust the dimer_separation parameter in the class:`~.DimerConfiguration object to a smaller value.
  Default: Central

• constraints (list of ints) – List of atom indices that are kept fixed during optimization.
  Default: [].

• trajectory_filename (str | None) – The filename to write the trajectory to.
  Default: The trajectory is not saved.

• trajectory_object_id (str | None) – The object id to use when saving to HDF5. If the object-id already exists in the given file, it will be overwritten.
  Default: None

• log_filename_prefix (Automatic | str | None) – The logging output from each dimer endpoint will be written to filenames starting with this value. If it is set to Automatic then the prefix will be the name of the calling python script. If it is set to None, then all output will be written to stdout.
  Default: Automatic.

• trajectory_interval (int | PhysicalQuantity of type time) – The resolution used in saving steps to a trajectory file. This can either be given as an integer (a value of 1 results in all steps being saved; a value of 2 results in every second step being saved; etc.) or as a time interval.
  Default: 1

• restart_strategy (NoRestart | RestartFromTrajectory) – The restart mechanism based on trajectory data saved in a given file.
  Default: RestartFromTrajectory()

• remove_drift (bool) – Controls if the drift is removed from the forces.
  Default: True

• enable_optimization_stop_file (bool) – Determines whether to enable a file for stopping the dimer relaxation. If True, creation of the stop file will stop the relaxation at the next step. The name of the stop file will be shown in the log output; it will be stop-dimer-relaxation-uniqueID, where uniqueID is a randomly generated identifier for this relaxation. The file must be created in the current working directory.
  Default: True

• trial_step_length (PhysicalQuantity of type length) – The trial step to determine the ideal step.
  Default: 0.001 * Angstrom

• min_rot_force (PhysicalQuantity of type force) – The minimum rotational force necessary to attempt a rotation.
  Default: 0.1 * eV/Angstrom

• max_rot_force (PhysicalQuantity of type force) – The maximum rotational force that terminates the eigenmode optimization. A rotation will always be performed before checking this parameter.
  Default: 1.0 * eV/Angstrom

• trial_angle (float) – The trial angle in radians.
  Default: pi / 4.0 (45 degrees)

• max_number_of_rotations (Positive int) – The maximum number of rotations.
  Default: 1

• extrapolate_rot_force (bool) – Use an extrapolation scheme to estimate the rotational force.
  Default: False

nlinfo()

Returns:

The nlinfo.

Return type:

dict

uniqueString()

Return a unique string representing the state of the object.