VASP_calc/electrochemistry/echem/neb/__pycache__/autoneb.cpython-312.pyc

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AutoNEB realization from ASE package
E. L. Kolsbjerg, M. N. Groves, and B. Hammer, J. Chem. Phys, 145, 094107, 2016. (doi: 10.1063/1.4961868)
modified by: Sergey Pavlov
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y)<0F>AutoNEBa<42>AutoNEB object.

    The AutoNEB algorithm streamlines the execution of NEB and CI-NEB
    calculations following the algorithm described in:

    E. L. Kolsbjerg, M. N. Groves, and B. Hammer, J. Chem. Phys,
    145, 094107, 2016. (doi: 10.1063/1.4961868)

    The user supplies at minimum the two end-points and possibly also some
    intermediate images.

    The stages are:
        1) Define a set of images and name them sequentially.
                Must at least have a relaxed starting and ending image
                User can supply intermediate guesses which do not need to
                have previously determined energies (probably from another
                NEB calculation with a lower level of theory)
        2) AutoNEB will first evaluate the user provided intermediate images
        3) AutoNEB will then add additional images dynamically until n_max
           is reached
        4) A climbing image will attempt to locate the saddle point
        5) All the images between the highest point and the starting point
           are further relaxed to smooth the path
        6) All the images between the highest point and the ending point are
           further relaxed to smooth the path

           Step 4 and 5-6 are optional steps!

    Parameters:

    attach_calculators:
        Function which adds valid calculators to the list of images supplied.
    prefix: string or path
        All files that the AutoNEB method reads and writes are prefixed with
        prefix
    n_simul: int
        The number of relaxations run in parallel.
    n_max: int
        The number of images along the NEB path when done.
        This number includes the two end-points.
        Important: due to the dynamic adding of images around the peak n_max
        must be updated if the NEB is restarted.
    climb: boolean
        Should a CI-NEB calculation be done at the top-point
    fmax: float or list of floats
        The maximum force along the NEB path
    maxsteps: int
        The maximum number of steps in each NEB relaxation.
        If a list is given the first number of steps is used in the build-up
        and final scan phase;
        the second number of steps is used in the CI step after all images
        have been inserted.
    k: float
        The spring constant along the NEB path
    method: str (see neb.py)
        Choice betweeen three method:
        'aseneb', standard ase NEB implementation
        'improvedtangent', published NEB implementation
        'eb', full spring force implementation (default)
    optimizer: object
        Optimizer object, defaults to FIRE
        Use of the valid strings 'BFGS' and 'FIRE' is deprecated.
    space_energy_ratio: float
        The preference for new images to be added in a big energy gab
        with a preference around the peak or in the biggest geometric gab.
        A space_energy_ratio set to 1 will only considder geometric gabs
        while one set to 0 will result in only images for energy
        resolution.

    The AutoNEB method uses a fixed file-naming convention.
    The initial images should have the naming prefix000.traj, prefix001.traj,
    ... up until the final image in prefix00N.traj
    Images are dynamically added in between the first and last image until
    n_max images have been reached.
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