Version release

Version 1.0.0-alpha released

Version 1.0.0-alpha released

Release notes

First alpha of the 1.0 line. Headline change is full symmetry adaptation across the mean-field and post-HF pipeline.

New features

  • Space-group symmetry: space-group representations are now propagated through the k-mesh on the scalar side
  • X2C/double-group symmetry: the relativistic (X2C/x2c1e) path carries matching double-group SU(2) symmetry so spinor quantities transform correctly across the IBZ
  • SEET preprocessing rewrite: kstruct-driven with full Löwdin / symmetric Löwdin / MO / natural-orbital coverage (Löwdin variants supported for X2C spinor)

Bug fixes

  • Fixed inchworm impurity-solver chemical potential double-counting
  • Fixed X2C HF exchange and MPI broadcast correctness
  • Added HF/GW/GF2 orthogonalization basis-invariance regression test
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