Many Zero-Columns in A2B

ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems

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Closed cortner closed 2 years ago

cortner commented 3 years ago

the A2B map has many zero columns for all of the symmetries we are considering:

[ ] introduce a filter mechanism
[x] possibly modify the construction pibasis -> symmbasis to `coupling -> pibasis -> symmbasis\
[ ] is there an analytic reduction that we've missed?

cortner commented 3 years ago

these zeros are shown during the unit tests

cortner commented 3 years ago

since we are now passing phi to the PIBasis construction we may wish to introduce a new method

ACEBasis( basis1p, degree, phi )

cortner commented 3 years ago

this is done. Time to fix the filtering mechanism.

cortner commented 2 years ago

we can probably address this together with sparsification

cortner commented 2 years ago

addressed by #107 and available from v0.12.29