Comments (11)
Testing code (local only) D:\code\ePSproc\python_dev\ePSproc_MFBLM_dev_tests_050919.py
Notebook demo (ongoing): ePSproc_BLM_calc_demo_Sept2019.ipynb
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Basic code now working & verified. Pretty slow.
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Should be able to get a good speed-up on repetitive function calls with caching: https://docs.python.org/dev/library/functools.html#functools.lru_cache.
See also numba development branch for other methods.
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Normalisation by SF and B00 > X-section now in MF-BLM calcs (dev version).
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Initial version of AF-BLM code added. Running, not verified (almost certainly wrong).
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Updated AF-BLM code for Xarray ADMs. Sort-of working. Careful testing still required.
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Tensor formalism now basically working. Debugged for N2 (z,x,y) case, and verified against existing loop code. A few issues left to clear up, mainly consistency and tidy-up, plus some new capabilities.
TODO:
- Check for source of small differences (but >threshold) between old and new calcs. Look to be Eke dependent, so likely SF and/or/with thresholding method.
- Test for other pol geoms and sym mixing.
- Plotting.
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Tensor formalism also now used for LF case, for direct comparison with ePS GetCro outputs, see https://epsproc.readthedocs.io/en/dev/methods/LF_AF_verification_tests_260620_tidy.html.
Still TODO:
- Verify for AF case.
- Degeneracy factors for general/AF case.
- General tidy & rewrite dev code.
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Revisiting AF case, looks like 'it' degeneracy needs some work - implicit frame rotation here? For N2 pi-g test case, get -ve X-sections with current calculation, which implies phase issues and/or renorm issue.
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ALSO: seem to have an inconsistency with (x,y) pol geometries here - should check source code & fix. Likely due to mix-up in frame defns., i.e. need to define (x,y) in LF not MF?
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See #26 for ongoing issues for geometric/tensor versions.
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Related Issues (20)
- Data structures: Xarray datasets and class-based methods HOT 1
- GeomFunc todo & tidy-up HOT 6
- Plotting routines HOT 14
- Code structure, things to tidy up
- Fix Sphinx-RTD build chain HOT 2
- Symmetry and matrix element handling
- ePSdata interface HOT 1
- Wavefunction class and plotting HOT 2
- Spherical functions
- Verify/fix degenerate state handling. HOT 1
- Tests and CI HOT 2
- Backend package updates HOT 1
- Main IO routines
- Xarray attrs (attributes) nested case propagation HOT 2
- Xarray IO code and stacking
- Sample data
- Add citation file and links
- XR selection routines
- MFPADs with polarization calculations
- Holoviews HTML exports in notebook
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