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v0.9.0
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@zerothi zerothi released this 16 Oct 08:01
· 3868 commits to main since this release
v0.9.0
be62516

  • Enabled reading a tabular data-file

  • Lots of updates to the spin-class. It should now be more coherent.

  • Added rij and Rij to the sparse_geometry classes to extract orbital or
    atomic distance matrices (returing the same sparsity pattern).

  • Renamed which keyword in Geometry.center to what

  • Added uniq keyword to o2a for better handling of orbitals -> atoms.

  • Fixed a performance bottleneck issue related to the scipy.linalg.solve
    routine which was changed since 0.19.0.

  • Changed internal testing scheme to pytest

  • Lots of bug-fixes here and there

  • Geometry files used in the command-line has updated these arguments:

    • tile
    • repeat
    • rotate

    The order of the arguments are interchanged to be similar to the
    scripting capabilities.

    Also fixed an issue related to moving atoms into the unit-cell.

  • Enabled deleting supercell elements of a sparse Geometry. This
    will come in handy when calculating the self-energies and Green
    functions. I.e. Hamiltonian.set_nsc(...) will truncate entries
    based on the new supercell.

  • Preliminary testing of reading Siesta binary output (.RHO, .VT, etc.)

  • Added parsing the Siesta EIG file (easy plotting, reading in Python)

  • Changed interface for BrillouinZone objects.
    Now a BrillouinZone accepts any object which has cell/rcell entries.
    Any function call on the BrillouinZone object will transfer the call to the
    passed object and evaluate that function for all k-points in the BrillouinZone.

  • sisl.io.siesta.tbtrans

    • Added current calculator to TBT.nc sile to calculate the current as TBtrans
      does it (this requires the latest commit in SIESTA which defines the
      chemical potential and electronic structure of all electrodes).

    • Bug-fixes for TBT.nc sile, the bond-currents for multi-orbital systems
      were in some cases wrong.

    • Huge performance increase for TBT.nc data processing. Now the majority
      of routines are based on array-indexing, rather than sparse loops.

    • Changed the DOS retrieval functions to be more flexible. The default is
      now to return the summed DOS across the selected atoms.

    • Added a TBTGFSileSiesta which enables one to create external self-energies
      to be read in by TBtrans (complete electrode control).

    • Added deltancSileSiesta as a replacement for dHncSileSiesta, TBtrans 4.1b4
      will have two delta terms, dH (adds to bond-currents) and dSigma (does not
      add to bond-currents).

    • BEWARE, lots of defaults has changed in this release.

  • Hamiltonian.tile is now even faster, only utilizing
    intrinsic numpy array functionality.

  • Greatly speeded up Hamiltonian.remove/sub functions.
    Now there are no for-loops in the remove/sub routines which
    will greatly increase performance.
    It will now be much faster to generate the Hamiltonian for
    a small reference cell, tile/repeat it, remove atoms.

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