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[wien2k] port and verify the non-spin-orbit (ifSO=0) path - #15
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krystophny wants to merge 14 commits into
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run_dmftproj writes every case.* file the converter reads (band mode writes case.outband), a drop-in for the dmftproj Fortran binary. Delete fortran/dmftproj and its build. End-to-end: driver -> converter -> h5diff. The Fortran precision fix is TRIQS#14; non-SO support is TRIQS#15. Closes the port. Part of TRIQS#7.
This was referenced Jun 16, 2026
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.
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GPT Sol rebased this onto the reviewed shared implementation and completed the non-SO fixes. Preserved odd-l parity and per-shell density keys, added a multi-shell regression, made golden comparisons NaN-safe, and reject mismatched two-spin windows instead of silently using the wrong offsets. All nine local generator 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.
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GPT Sol fixed acceptance of single-channel SO projectors and spinor bases in non-SO symmetry writers. The new rejection regressions and existing native-reference non-SO tests pass. Restacked on updated #12. Latest-head CI is running/queued. Chris&AI |
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Part of #7; stacks on #12 and feeds #16/#13.
Ports the non-spin-orbit projector paths:
(2l+1)symmetry and local-rotation matrices, per-spin Loewdin orthonormalization, two independent density blocks, and no magnetic time-reversal phase. The retained spin-polarized CaOs2 references cover ctqmcout, symqmc, sympar and parproj.The rebase preserves shell-specific density tables and odd-l parity from the preceding reviews. A regression keeps different
lshells on one atom independent. Two-spin inputs with different band windows now fail explicitly because this implementation requires matching absolute windows.Validation: all nine local generator tests pass, including the non-SO native references with finite
1e-11comparisons. Full TRIQS integration runs in CI.Chris&AI