Adapt to latest EQM to remove complex couplings

Author: zhanglw0521

Project.toml

@@ -56,7 +56,7 @@ AtomsCalculators = "0.2"
 AtomsCalculatorsUtilities = "0.1"
 Bumper = "0.6" 
 ChunkSplitters = "3.0"
-EquivariantModels = "0.0.5"
+EquivariantModels = "0.0.6"
 ExtXYZ = "0.2.0"
 Interpolations = "0.15"
 PrettyTables = "1.3, 2.0"
@@ -65,7 +65,7 @@ StaticArrays = "1"
 YAML = "0.4"
 Lux = "0.5"
 LuxCore = "0.1"
-RepLieGroups = "0.0.3"
+RepLieGroups = "0.1.1"
 Optimisers = "0.3.4"
 Polynomials4ML = "0.3" 
 Zygote = "0.6"

src/models/ace.jl

@@ -104,8 +104,7 @@ function _generate_ace_model(rbasis, Ytype::Symbol, AA_spec::AbstractVector,
    model_meta = Dict{String, Any}()
 
    # generate the coupling coefficients 
-   cgen = EquivariantModels.Rot3DCoeffs_real(0)
-   AA2BB_map = EquivariantModels._rpi_A2B_matrix(cgen, AA_spec)
+   AA2BB_map = EquivariantModels._rpi_A2B_matrix(0, AA_spec; basis = real)
 
    # find which AA basis functions are actually used and discard the rest 
    keep_AA_idx = findall(sum(abs, AA2BB_map; dims = 1)[:] .> 0)