0.8.4

Released 11 of June 2017.

Contributors

A total of 1 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Nick Papior

Pull requests merged

A total of 0 pull requests were merged for 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.