WIP: Retire Rn1pBasis and Scal1pBasis -> XScal1pBasis - Githubissues

ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems

66 stars 15 forks source link

WIP: Retire Rn1pBasis and Scal1pBasis -> XScal1pBasis #119

Closed cortner closed 2 years ago

cortner commented 2 years ago

This adresses #114

TODO

[ ] To decide: should we now rename XScal -> Scal
[ ] fix the issue that the B1p basis changes during sparsification and then the next time constructing a symmetric basis, something goes wrong.
[ ] Allow general matrix instead of only Matrix for the transformation

Leave for future PRs; much to decide here first. (should file issue to discuss in more detail)

consider removing the transform from the polynomial basis and implement as a generic Compose object.
remove the getval from the XScal1pBasis and implement as a generic Compose object.
Possibly rewrite the XScal1pBasis to be a generic 1PBasisComponent that stores a basis,(could even be Ylm) and just does all the rest of the work...

cortner commented 2 years ago

seems to be efficient overall to merge this now and take care the generic 1pBasisComponent in a separate PR and then take care of the rest.