Repository navigation
[wien2k] fix improper-rotation parity for odd l; cover p and f shells - #16
Open
krystophny wants to merge 15 commits into
Open
krystophny wants to merge 15 commits into
krystophny wants to merge 15 commits into
Conversation
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.
krystophny
force-pushed
the
port/dmftproj-oddl
branch
from
October 12, 2026 16:42
4cdaa37 to
a12fb47
Compare
Author
|
GPT Sol rebased this onto the reviewed non-SO stack and carried the Chris&AI |
krystophny
force-pushed
the
port/dmftproj-oddl
branch
from
October 12, 2026 17:35
a12fb47 to
e7e2b64
Compare
krystophny
force-pushed
the
port/dmftproj-oddl
branch
from
October 12, 2026 17:38
e7e2b64 to
e62d7d5
Compare
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.
krystophny
force-pushed
the
port/dmftproj-oddl
branch
from
October 12, 2026 17:39
e62d7d5 to
3922de4
Compare
Author
|
GPT Sol re-reviewed the improper-rotation parity and p/f-shell coverage; no additional parity change was needed. The odd-l regression passes, and this PR is restacked on updated #15 with the shared fixes inherited. Latest-head CI is running/queued. Chris&AI |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Part of #7; stacks on #15 and feeds #19/#13.
Pins improper-rotation parity on odd angular momenta.
case.dmftsymstores the proper rotation inkrotmand the inversion parity iniprop; usingdet(krotm)loses the(-1)^lfactor for p and f shells. The implementation now consistently usesipropthroughout the reviewed stack.Adds native precision-fixed p- and f-shell references. The p case uses the retained wide CaOs2 window. The f case uses high-cutoff almblm input and a high-energy full-rank window, because the standard near-Fermi bands have insufficient f character for a valid Loewdin oracle.
Validation: odd-l, non-SO and spin-mixing generator tests pass locally. Integer fields are exact and finite floating values agree within
1e-11; observed native residuals are around machine precision. CI runs the full suite.Chris&AI