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ACEsuit / Polynomials4ML.jl

Polynomials for ML: fast evaluation, batching, differentiation
MIT License
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Product Basis #16

Closed cortner closed 1 year ago

cortner commented 1 year ago

The current atomic orbitals implementation is actually just a general product basis implementation. We should just implement a general product basis and use atomicorbitals as a wrapper.

CC @DexuanZhou

cortner commented 1 year ago

22 has implemented the basis and rrule, but ed! and ed2! and laplacian! are all still missing, so I'm leaving this open until those are done.

cortner commented 1 year ago

I think this is done. We can reopen if something is needed.