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[wien2k] pure-Python case.parproj partial projectors - #11
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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 reviewed #10 and completed the remaining fixes: shell-specific projector/density tables, native window selection, spin-window validation and per-spin offsets. Added a two-shell identity-symmetry regression and tightened the native comparison to finite values within 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 local-rotation parsing when atomic sorts outnumber symmetry operations, corrected per-shell representation parsing, and rejected unsupported multiple local orbitals. The P1 regression and all four preceding generator tests pass. Restacked on updated #10. Latest-head CI is running/queued. Chris&AI |
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Part of #7; stacks on #10. Adds the raw radial-normalized partial projectors, density matrices and local spinor rotations written to
case.parprojfor the non-mixing SP+SO path.The generator keeps separate data for every
(atom, l)shell, validates matching spin windows and uses each spin's own band offset. Unsupported projection modes, non-SO inputs, cubic p/f bases and nonidentity struct rotations fail explicitly pending their later port steps.Validation: native CaOs2 partial-projector fixture agrees within
1e-7with exact integer fields and finite floating-point comparisons. An independent identity-symmetry regression preserves distinct s and p density blocks on the same atom. Local NumPy tests pass; full TRIQS integration runs in CI. The tighter double-precision comparison belongs to #12 with #14.Chris&AI