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@zerothi zerothi released this 18 Jun 12:22
v0.9.6
88f92df

  • Officially added real-space self-energy calculations

  • Cleaned TBT vs. PHT for class name structures

  • Bugfix for reading MD output from Siesta out-files #130

  • Bugfix for tbtse files when requesting pivoting indices using this
    combination in_device=True, sort=False which in most cases
    return wrong indices, thanks to J. Bertelsen for bug-find!

  • Added several routines for retrieving transposed coupling elements.
    When having connections i -> j it may be beneficial to easily get
    the transposed connection j -> i by taking into account the
    supercell. Geometry.a2transpose enables this functionality making
    construct functions much simpler when having edges/boundaries.

  • Bug-fix for reading white-space prefixed keywords in XSF files, #127

  • Performance increase for self-energy calculations for very small
    systems

  • Huge memory reduction for Geometry.o2a with very large system

  • Enabled pickling on BrillouinZone objects

  • Added spin_moment to Hamiltonian

  • Removed rotate[abc] methods since they were cluttering the name-space
    Codes should simply replace with:

    >>> geometry.rotate(angle, geometry.cell[{012}, :], *)

    for the same effect.

  • Finally removed deprecated write_geom from the API

  • Enabled calculation of <S^2> for spin-polarized calculations, this
    may be used for calculating spin-contaminations

  • added checks for SparseCSR to disallow out-of-bounds keys

  • Bug fixed for reading POSCAR files from VASP (only when multiple species are
    used in a non-ordered fashion)

  • added sisl command line utility, it is exactly the same as sdata

  • Enabled pickling sparse matrices, this allows dask usage of sparse matrices

  • Performance increase for sparse matrix handling

  • Fixed a problem with Fortran IO + Jupyter notebooks, now the file-handles
    are re-used if a code block is terminated before closing the file

  • Added SparseOrbital append + transpose
    This enables appending Hamiltonian's (append) and makes hermiticity
    checks possible (transpose)

  • Enabled complex averaged calculations using oplist
    The oplist object is a container allowing inter-element operations

      >>> l1 = oplist([0, 1])
  >>> l2 = oplist([2, 3])
  >>> l = l1 + l2
  >>> print(l)
      [2, 4]

    This is extremely handy for BrillouinZone.asaverage/assum when calculating
    multiple values using eigenstate objects.

  • Added reflection calculation to tbtncSileTBtrans

  • Added more distribution functions (step and heaviside)

  • Removed numpy deprecated class numpy.matrix, now everything is array

  • Removed possibility of using kavg=list(...) due to complexity, now single
    kavg requests are not k-averaged.

  • Bugfix in calculating shot_noise, noise_power and fano factors in tbtncSileSiesta
    They were only correct for Gamma-point calculations

  • Fixed *.EIG sdata processing when using --dos

  • Fixed reading geometries from grids from VASP (grid values were correct)

  • Toolboxes:

    • Added a toolbox to calculate the Poisson solution for arbitrary
      electrodes for TranSiesta
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