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Version 3.2.0
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@the-hampel the-hampel released this 01 Sep 09:34
· 9 commits to 3.1.x since this release
3.2.0
8d81828

DFTTools Version 3.2.0 is a release that

  • is compatible with TRIQS 3.2.x
  • introduces a coherent mesh of the SumK object passed on init used throughout all member functions (see below for details)
  • unifies post-processing routines in sumk_dft_tools for all DFT codes to calculate DOS and spectral functions
  • adds support for non-collinear projectors when using Vasp 6
  • adds transport / optics calculation support with Elk
  • introduces a new dft_input variable dft_code that identifies automatically the used dft code
  • adds transport / optics calculation with wannier90 using WannierBerri
  • moves all optics and transport related functions to a new module sumk_dft_transport.py
  • new chemical potential finder (fully backward combatible), that supports besides bisection also gradient finders
  • new double counting routines, moved to a separate function, improving spin-dependent formulas
  • improve performance of all routines performing k-sums. extract_G_loc is up to 5 times faster now

We thank all contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Alyn James, Harrison LaBollita, Dario Fiore Mosca, Oleg Peil, Nils Wentzell

A detailed list of changes is provided in the ChangeLog.

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