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v0.9.5.rst

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0.9.5

Released 12 of November 2018.

Contributors

A total of 2 people contributed to this release. People with a "+" by their names contributed a patch for the first time.

  • Nick Papior
  • Thomas Frederiksen

Pull requests merged

A total of 2 pull requests were merged for this release.

  • #82: Introduced option for berry_phase(...) to not close the integration...
  • #84: Zak phase from closed-loop integration
  • Fixed temperature for phonon output pht*nc files
  • Added tbtprojncSileTBtrans sile for analyzing projected transmissions
  • Removed deprecated dhSileTBtrans
  • Bug fix for binary grid files with Siesta and also reads using fdf-files
  • Changed default self-energy eta values to 1e-4 eV
  • Added Zak-phase calculations (thanks to T. Frederiksen)
  • Updated lots of State methods
  • added Bloch expansion class which can expand any method
  • self-energy calculations:
    • Much faster
    • enabled left/right self-energies in one method
  • fixed AtomicOrbital copies
  • enabled TSGF reads
  • Added noise-power calculations for TBT.nc files
  • Fixed TBT.SE.nc files, units and scattering matrix retrieval
  • added more VASP files