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SIRIUS/7.4.0

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@toxa81 toxa81 released this 18 Dec 22:37
· 201 commits to develop since this release
69c0e85

This pre-release contains the following changes:

  • update of the API to pass Fortran arrays natively
  • interface with the Exciting FP-LAPW code
  • add vc-sqnm library for local geometry optimisation
  • fixes in the LDA+U+V implementation for non-magnetic case
  • update Python module; drop Python2 support
  • refactor Wave_function class; simplify and optimise wf::inner(), wf::transform() and wf::ortho() functions
  • introduce output stream; now the output can be directed to stdout, file or buffer
  • allow external order of G-vectors
  • other minor fixes and optimisations in various parts of the code