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Speed up construction of the `ClebschGordanProduct` class and introduce a high default for param `max_angular`.

Open jwa7 opened this issue 5 months ago • 0 comments

Currently, construction of a ClebschGordanProduct object involves calculation of CG coefficients with wigners and then some processing, namely: real <-> complex conversion, reshaping into sparse/dense formats, and wrapping in metadata for storage in a TensorMap. While the computation itself is fast, the code for processing was inherited from (very) old versions of the CG code, and is slow and scales poorly with max_angular. Profiling and redesign of this part of the code is required and, once faster, introduce a high default value for max_angular (~ 30 - 50) to make usage of ClebschGordanProduct and wrapping classes more user friendly.

jwa7 avatar Sep 18 '24 10:09 jwa7