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[wien2k] pure-Python case.sympar partial-shell symmetry matrices - #10
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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.
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GPT Sol rebased this onto the corrected #9 and fixed cubic p normalization/order plus improper-rotation parity. Added independent inversion, normalization and unitarity checks; native headers are exact and finite matrices compare at 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 per-shell representation parsing and inconsistent SO flags in the standalone sympar implementation, with a multi-angular-momentum regression. Its native-reference test passes. Restacked on updated #9. Latest-head CI is running/queued. Chris&AI |
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Part of #7, stacked on the corrected #9.
Generate
case.sympar, the symmetry matrices for all included shells. The native CaOs2 partial fixture includes an uncorrelated Ca d shell in addition to the two correlated Os d shells.The review fixes cubic p normalization and row order to match the native template, and uses
ipropfor improper-rotation parity. Tests independently check odd-l inversion and p-basis normalization. This stage supports SO; non-SO, fromfile and cubic f inputs are explicitly rejected until their port stages.The generator test runs in a temporary directory, compares the complete native header exactly, compares finite complex matrices at
atol=1e-7, rtol=0, and checks unitarity at1e-7to allow the retained native basis rounding. Local checks pass. The CMake registration reads source fixtures directly.Chris&AI