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Hubbard
: add useful utility functions
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Commits on Nov 23, 2023
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HubbardUtils
: nearest neighbour radius finderAdd 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.
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Commits on Nov 27, 2023
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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).
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Commits on Dec 6, 2023
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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).
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Commits on Dec 22, 2023
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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.
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Fix pymatgen reference target for docs
The url for pymatgen to generate interlinks across API packages is added.
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Commits on Oct 2, 2024
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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).
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