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Hubbard: add useful utility functions #996

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Commits on Nov 23, 2023

  1. HubbardUtils: nearest neighbour radius finder

    Add the possibility of finding a shell radius defining a sphere
    which contains the first (intersites) neighbours. This is helpful
    when using the `hp.x` code and having a structure containing
    onsite Hubbard atoms with different number of neighbours.
    bastonero committed Nov 23, 2023
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Commits on Nov 27, 2023

  1. Add Hubbard initialization parameters

    The Hubbard parameters can now be initialized simply
    by perfoming a nearest neighbour analysis (pymatgen).
    Standardization of the lattice and the atomic positions
    can also be performed to have all the atoms within the
    unit cell (needed for the `pw.x` routine).
    bastonero committed Nov 27, 2023
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Commits on Dec 6, 2023

  1. Fix logic and atomic ordering

    Pymatgen does not order the atoms by distance.
    There is not apparently any such option in the API.
    Folding is then now sepatated from standardization
    (the latter could produce larger structures).
    bastonero committed Dec 6, 2023
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Commits on Dec 22, 2023

  1. Improve inputs and refold with thr

    The refolding wasn't folding numbers
    close numerically to 1, e.g. 0.99999999.
    To circumvent the issue, a threshold is set,
    and it is possible to control it via input.
    Also, now the inputs for nearest neighbours
    are not passed via kwargs, but via an explicit
    dictionary input, which is then given via kwargs
    to the NN class.
    bastonero committed Dec 22, 2023
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  2. Small adjustments

    bastonero committed Dec 22, 2023
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  3. Fix pymatgen reference target for docs

    The url for pymatgen to generate interlinks
    across API packages is added.
    bastonero committed Dec 22, 2023
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Commits on Oct 2, 2024

  1. Add extra utilities for nearest-neighbour analysis

    A set of methods are added to account for some useful use-cases
    where the number of nearest-neighbours are needed or when only
    the set of indices and the translation vector are required (the latter
    is useful for parsing the Hubbard parameters computed from
    first-principles).
    bastonero committed Oct 2, 2024
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