v1.0.0-alpha — Symmetry adaptation: space group (scalar) and double group (X2C)

Summary

First alpha of the 1.0 line for green-mbpt. Headline change is full symmetry adaptation across the mean-field and post-HF pipeline: space-group representations are now propagated through the k-mesh on the scalar side, and the relativistic (X2C/x2c1e) path carries the matching double-group SU(2) lift so spinor quantities transform correctly across the IBZ.

Also in this release: a kstruct-driven SEET preprocessing rewrite with full Löwdin / symmetric Löwdin / MO / natural-orbital coverage (Löwdin variants supported for X2C spinor), an HF/GW/GF2 orthogonalization basis-invariance regression test, an inchworm impurity-solver μ double-counting fix, X2C HF exchange and MPI broadcast correctness fixes, and assorted build/CI updates (C++17 structured-binding lambda capture, GitHub Actions Node.js 24 migration).

What's Changed

• add local integral decomposition by @sdirnboeck in #19
• Seet by @sdirnboeck in #20
• double counting using mbpt by @sdirnboeck in #24
• fix parameter names, remove unused. params by @gauravharsha in #26
• Rebase SEET onto main, and fix critical bug related to number of orbitals in impurity by @gauravharsha in #30
• add extra include for safety by @gauravharsha in #31
• Add k-point shape validation for X_inv_k after IBZ filtering by @Copilot in #35
• Fix 4 fatal bugs in inchworm post-processing self-energy update by @yangyu-code in #34
• update energy in seet inchworm loop by @gauravharsha in #36
• Space group symmetries by @gauravharsha in #45
• Seet main merge by @egull in #46
• reducint dependencies of mbpt by @egull in #47
• Fix/context macro conflict by @gauravharsha in #48
• Remove redundant mpi_context parameter from HF solver interface by @gauravharsha in #49
• Apply space-group symmetry transform in X2C GW and HF kernels by @gauravharsha in #50
• Fix C++17 warning: copy structured binding before lambda capture by @egull in #51
• Update GitHub Actions to Node.js 24-compatible versions by @egull in #52
• fix(inchworm): don't double-count mu when extracting self-energy by @gauravharsha in #54
• feat: SEET kstruct migration + orth basis-invariance regression test by @gauravharsha in #53

New Contributors

• @Copilot made their first contribution in #35
• @yangyu-code made their first contribution in #34
• @egull made their first contribution in #46

Full Changelog: v0.3.2...v1.0.0a0