0.9.0

Released 16 of October 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.

  • 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.