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[wien2k] fix dmftproj port for non-centrosymmetric cells - #19
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krystophny wants to merge 16 commits into
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Port the dmftproj almblm reader and case.oubwin writer to NumPy. Given
case.almblm{up,dn} and the energy window in case.indmftpr, select the
contiguous band range per k-point and spin and write case.oubwin{up,dn}
in the dmftproj format. Support proj_mode 0; band-index modes remain
explicitly unsupported. Part of TRIQS#7.
Keep window-open and window-valid flags separate, as set_projections.f
does. A window opening only at nbmax remains excluded with zero bounds,
including nbmin == nbmax. Preserve this native behavior on both sides.
Reuse the existing compressed CaOs2 almblm fixtures, decompressing into
a temporary directory. Compare both spin outputs with CaOs2.oubwinup,
ignoring only trailing whitespace stripped from the shipped reference.
Add focused checks for the final-band edge cases, energy boundaries,
Fermi shifts, per-k lowest-band weights and excluded output records.
Validation: the generator test passes locally with NumPy, including both
reviewer reproducers and regeneration of the 43-92 CaOs2 band window.
This was referenced Oct 12, 2026
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GPT Sol rebased this onto the reviewed odd-l stack and completed the local-frame fix across ctqmcout, parproj and outband. Preserved the p-basis and antiunitary corrections, removed the struct guard only after every projector writer used the composed frame, and added an independent Te rotation regression. Seven affected local tests pass; CI is running. Chris&AI |
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Read the almblm coefficients, assemble and locally rotate correlated projectors, apply the cubic/complex basis, and Loewdin-orthonormalize the stacked shells before writing ctqmcout. Part of TRIQS#7, following TRIQS#8. Keep the native separate window-open/valid flags. Validate matching SO spin windows and use each spin's own band offsets. Reject unsupported non-SO, band-index, cubic p/f and non-identity struct rotation paths instead of producing misleading files; subsequent port stages add them. Reuse the current full-rank CaOs2 inputs and TRIQS#8 fixture handling. Compare integer fields exactly and finite float fields at atol=1e-7, rtol=0. Add regressions for final-band-only windows and mismatched SO spins. Local validation gives max native residual 1.3e-8 and full 20x50 projector orthonormality error 3.2e-15. The old rank-deficient-window claims no longer apply to this fixture.
Generate symmetry matrices for every included shell, including the uncorrelated Ca d shell in the native partial fixture. Rebase onto the corrected projector stack and reuse source fixtures without unused build-directory copies. Correct the cubic p normalization/order and use the dmftsym iprop parity for improper rotations. Add independent inversion and basis-normalization regressions. Reject the unsupported non-SO and cubic f paths until their port stages. Compare headers exactly, finite complex matrices at atol=1e-7 with rtol=0, and verify unitarity at the native basis precision floor.
The port was validated only on centrosymmetric, trivial-rotloc, d-shell fixtures (CaOs2, SrVO3). Non-centrosymmetric spin-orbit cells (the dft_tools#148 regime) hit three convention bugs in the p-shell and local-frame paths: - _CUBIC[1]: the cubic l=1 (p) transform was un-normalized and row-ordered pz,py,px instead of the Fortran px,py,pz, so P P^dag != I. _CUBIC[2] (d) was correct, so the d-shell tests never caught it. - The non-mixing magnetic (time-inversion) operations used conj(P.T) where the antiunitary basis change needs P.T (symqmc and sympar shell matrices, and the ctqmcout Rloc rotrep). The mixing path already used P.T; the non-mixing path was inconsistent. It is a no-op for real bases (complex-identity, cubic-d), so only the p-shell with its imaginary p_y row was affected. - The non-mixing ctqmcout path dropped the struct reference local rotation rotloc_ref (beta=pi/2 for Te) that the mixing path composes via rotloc_rotl_so. Both the Rloc rotrep and the projector rotation now compose it; the projector uses dmat(R[isym]) @ dmat(rotloc_ref), the orbital dmat of the full rotloc (rot_projectmat.f), no spin part, no time reversal. Verified against the dmftproj Fortran on the identical lapw2 -almd output (tellurium, P3_1 21, SP+SO): case.symqmc and case.sympar match to 6e-8 and case.ctqmcout (Rloc rotrep + all projectors) to 2e-8, the float32 cubic-template floor; the only larger field is elecn (36 vs 35.999998, a float32 almblm value). Centrosymmetric CaOs2 is byte-identical. Adds a non-centrosymmetric tellurium case.symqmc regression test (small symmetry inputs, no almblm) and a cubic l=1 unitarity check.
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GPT Sol re-reviewed the non-centrosymmetric changes using the linked Te discussion and restacked them on updated #16. The Te symmetry, shared-parser, partial-projector and non-SO regressions pass. Generator and converter frame fixes remain distinct; this PR is ready for review. Latest-head CI is running/queued. Chris&AI |
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Fixes the non-centrosymmetric generator paths; stacks on #16. This is separate from the converter-frame correction in #18.
The tellurium context from dft_tools#148 exposes three conventions hidden by centrosymmetric d-shell fixtures: normalized
px,py,pzcubic p harmonics, transpose basis changes for antiunitary operations, and composition of the representative local frame with the atom-mapping symmetry operation.The composed local rotation is now shared by ctqmcout, parproj and outband, including the non-SO local matrix path. Symqmc and sympar use the antiunitary transpose. The earlier nonidentity-struct rejection is removed because every affected projector writer now applies the reference frame.
Validation: the small Te symmetry reference agrees with native dmftproj at
1e-7and all matrices are unitary. An independent test checks that Te's composed p-shell rotation is unitary and differs from the mapping operation alone. The common, Te, odd-l, non-SO, ctqmcout, parproj and outband tests pass locally. The out-of-tree full Te comparison remains limited by the retained 193 MB almblm input and is documented in the discussion.Chris&AI