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v0.8.4

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@zerothi zerothi released this 11 Jun 17:54
· 4243 commits to main since this release
  • Added BrillouinZone class to easily create BrillouinZone plots etc.
    When calculating the eigenspectrum of a Hamiltonian one may pass
    the BrillouinZone object instead of the k-point to retrieve all
    eigenvalues for the k-points in the BrillouinZone object.
    Say for a PathBZ one can now easily retrieve the band-structure.

  • Enabled specification of Hamiltonian connections across supercells via
    a tuple index (as the last index):

    >>> H[io, jo, (-1, 0, 0)]
    

    Thus connecting orbital io and jo across the -1 first lattice vector

  • Enabled tbtrans files to attach a geometry (to get correct species).

  • API change of:

    read/write_geom => read/write_geometry
    read/write_sc => read/write_supercell
    read/write_es => read/write_hamiltonian
    

    Moved quantity to physics.

  • Enabled slice deletion in SparseCSR

    Enabled eliminate_zeros() to remove unneeded values.

  • Added ScaleUp compatibility. sisl now acceps ScaleUp files which is
    a 2nd principles code for large scale calculations using Wannier
    functions.

  • Added Hamiltonian.sub/remove/tile for easy extension of Hamiltonian
    without having to construct the larger geometries.
    This should speed up the creation of really large structures
    as one may then simply "update" the Hamiltonian elements subsequently.