[wien2k] fix dmftproj port for non-centrosymmetric cells - #19

Draft

krystophny wants to merge 16 commits into

TRIQS:unstablefrom

krystophny:fix/dmftproj-noncentrosym

Commits on Jun 15, 2026

[test] add spin-orbit + spin-polarized Wien2k converter golden test (CaOs2)
krystophny
committed
830cb84
[wien2k] pure-Python case.symqmc generator (first dmftproj port step)
krystophny
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7d21b9c

Commits on Jun 16, 2026

[wien2k] pure-Python case.oubwin band-window generator
krystophny
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334a8a7
[wien2k] pure-Python case.ctqmcout correlated-shell projectors
krystophny
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5a805f7
[wien2k] pure-Python case.sympar partial-shell symmetry matrices
krystophny
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d5eaaa4
[wien2k] pure-Python case.parproj partial projectors
krystophny
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2623102
[wien2k] extract shared dmftproj machinery into _dmftproj
krystophny
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317bf91
[wien2k] exact double-precision reproduction (with the dmftproj precision fix)
krystophny
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36b8868
[test] regenerate SOC converter reference h5 from the full-precision fixtures
krystophny
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9967dc0
[wien2k] port the fromfile mixing basis and proj_mode 1/2 band-index window
krystophny
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cf069b4
[wien2k] port case.outband band-structure projectors (-band mode)
krystophny
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4161ed9
restore fortran/dmftproj (accidentally removed in the outband commit)
krystophny
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fff6016
[wien2k] fix stale docstrings: generators use exact harmonics, not the float32 cast
krystophny
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49d1618
[wien2k] port and verify the non-spin-orbit (ifSO=0) path
krystophny
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4c34cd7
[wien2k] fix improper-rotation parity for odd l; cover p and f shells
krystophny
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4cdaa37

Commits on Jun 24, 2026

[wien2k] fix dmftproj port for non-centrosymmetric cells
krystophny
committed
cef9678