Basis Selectors and Basis Constraints

ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems

66 stars 15 forks source link

Basis Selectors and Basis Constraints #74

Open cortner opened 2 years ago

cortner commented 2 years ago

I am thinking of retiring the BasisSelectors interface in favour of a BasisConstraints interface. E.g., I could imagine things like the following:

Bsel = Order(3) ∩ TotalDegree(10)
Bsel = Order(5) ∩ WTotalDegree(Dict(...)) ∩ Order(:bond, 1)

etc... no rush, but to me this feels much more intuitive than the fiddling around we are doing right now.

cortner commented 2 years ago

CC @MatthiasSachs @davkovacs (David - it would be useful if you could follow this discussion and chime in to explain what you would find intuitive or not.)