diff --git a/src/utils.jl b/src/utils.jl index 692843e..825896f 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -9,22 +9,23 @@ export SymmetricEllipsoidBondBasis p = 1, weight = Dict(:l => 1.0, :n => 1.0), default_maxdeg = nothing, - maxlevels::Dict{Any, Float64} = nothing, + #maxlevels::Dict{Any, Float64} = nothing, r0 = .4, rin=.0, trans = PolyTransform(2, r0), pcut=2, pin=2, - bondsymmetry=nothing) + bondsymmetry=nothing, + kvargs...) # kvargs = additional optional arguments for EllipsoidBondBasis: i.e., species =[:X], isym=:mube, bond_weight = 1.0, species_minorder_dict = Dict{Any, Float64}(), species_maxorder_dict = Dict{Any, Float64}(), species_weight_cat = Dict(c => 1.0 for c in species), Bsel = SparseBasis(; maxorder = maxorder, p = p, weight = weight, - default_maxdeg = default_maxdeg, - maxlevels = maxlevels ) - return SymmetricEllipsoidBondBasis(ϕ, Bsel; r0=r0, rin=rin,trans=trans, pcut=pcut, pin=pin,bondsymmetry=bondsymmetry) + default_maxdeg = default_maxdeg) + #maxlevels = maxlevels ) + return SymmetricEllipsoidBondBasis(ϕ, Bsel; r0=r0, rin=rin,trans=trans, pcut=pcut, pin=pin,bondsymmetry=bondsymmetry, kvargs...) end - + function SymmetricEllipsoidBondBasis(ϕ::ACE.AbstractProperty, Bsel::ACE.SparseBasis; r0 = .4, rin=.0, diff --git a/test/test_ellipsoidbondpot.jl b/test/test_ellipsoidbondpot.jl index 4b0d22a..d52439f 100644 --- a/test/test_ellipsoidbondpot.jl +++ b/test/test_ellipsoidbondpot.jl @@ -26,7 +26,7 @@ Bsel = ACE.SparseBasis(; maxorder=maxorder, p = 2, default_maxdeg = maxdeg ) # using ACE: Prodb, Onepb,minorder, maxorder basis = SymmetricEllipsoidBondBasis(Invariant(), Bsel; species=[:Si] ); -length(basis) + @show length(basis) # for s in ACE.get_spec(basis) # println(s)