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@gauravharsha gauravharsha released this 03 Sep 20:17
v1.0.0
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green-mbtools 1.0.0

Major release of green-mbtools, consolidating the work since 0.3.0. This is a significant milestone that brings together the symmetry-adapted input pipeline, a reworked orthogonalization layer, full X2C/spin-orbit support, and the mint/pesto package split, along with modern Python support. Expect input file (input.h5) format changes relative to 0.3.0; regenerate inputs when upgrading.

Highlights

Symmetry-adapted input generation. k-space symmetry reduction is now first-class. Mean-field input and density-fitted integrals are generated on the irreducible Brillouin zone and transformed to the full BZ using stored space-group and time-reversal symmetry operators. Supports independent nkx/nky/nkz meshes and a separate q-mesh for the auxiliary (j2c) integrals. The mean-field solution is checked for symmetry consistency before a Green's-function calculation runs on it.

X2C and spin-orbit coupling. Full two-component (X2C) support with double-group space-group symmetry for the x2c=2 case, including correct time-reversal treatment at TR-invariant k-points and spinor double-group representations. Validated against PySCF with a Rashba SOC Hubbard reference.

Reworked orthogonalization. Unified mo, lowdin, symmetric_lowdin, and natural orthogonalization modes that are consistent with k-point symmetry. The density matrix is now transformed as a contravariant quantity (electron number preserved), rank-deficient transforms are rejected with clear errors, and the AO to orthogonal transform is stored in input.h5 so downstream tooling uses the exact same transform.

mint / pesto split. The package is organized into 🌿 mint (mean-field input generation) and 🥣 pesto (post-processing: analytic continuation, Mulliken analysis, Fourier transforms, Wannier interpolation, Maxent). The legacy mbanalysis import alias is deprecated and will be removed in v1.1.

Grids and transforms. New example files to navigate across grid data structure with ir2dlr and ir2newgrid conversions between IR, DLR, and uniform Matsubara/tau grids.

Python and performance. Supported Python versions extended through 3.13 and 3.14. einsum calls in the core many-body routines optimized via opt-einsum.

Fixes

  • Correct AO Bloch phase construction for k-space symmetry at time-reversal points (fixes stale/incorrect k_sym_transform_ao; regenerate affected inputs).
  • Restore weighted_coulG after the Ewald build in compute_df_int.
  • Fix coordinate folding for atoms on the cell boundary (e.g. NaCl).
  • Compatibility shim for the changed PySCF init_guess_by_chkfile API; handle GHF chkfile signatures.
  • Refuse MO/natural orthogonalization for X2C, and warn when spin-averaged MOs are used for orth='mo' with ns=2.

Docs and CI

  • Documentation site version and older-versions list derived automatically; mint/pesto docs distinguished.
  • Wheel builds parallelized across the Python matrix.

Full Changelog: v0.3.0...v1.0.0

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