Support for Wigner matrices

Project.toml

@@ -1,12 +1,14 @@
 name = "e3nn"
 uuid = "1c50a8ea-cbe2-4d3e-83e0-d59f5e8851b3"
-authors = ["Deeptendu Santra <deeptendu.santra@protonmail.com> and contributors"]
+authors = [
+    "Deeptendu Santra <deeptendu.santra@protonmail.com> and contributors",
+]
 version = "0.1.0"
 
 [deps]
 CoordinateTransformations = "150eb455-5306-5404-9cee-2592286d6298"
-FFTW = "7a1cc6ca-52ef-59f5-83cd-3a7055c09341"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+MLUtils = "f1d291b0-491e-4a28-83b9-f70985020b54"
 Quaternions = "94ee1d12-ae83-5a48-8b1c-48b8ff168ae0"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 Rotations = "6038ab10-8711-5258-84ad-4b1120ba62dc"

src/o3/o3.jl

@@ -6,13 +6,20 @@ export remove_zero_multiplicities, num_irreps, ls, lmax
 # not implemented yet
 export D_from_angles, D_from_quaternion, D_from_axis_angle, D_from_matrix
 
+include("irrepsarray.jl")
+export IrrepsArray
+
+include("wigner.jl")
+export so3_generators, su2_generators, wigner_D
+
 include("rotations.jl")
 using .rot
-export Quaternion
-export RotMatrix, RotMatrix3, AngleAxis, RotYXY, QuatRotation
 export euler_angles, CartesianToSphericalAngles, SphercialAnglesToCartesian
 
 include("spherical_harmonics.jl")
 export spherical_harmonics, SphericalHarmonics
 
+include("s2grid.jl")
+using .S2Grid
+
 end

src/o3/rotations.jl

@@ -1,5 +1,6 @@
 module rot
 
+using LinearAlgebra
 using Quaternions
 using Rotations
 using StaticArrays
@@ -41,14 +42,13 @@ function (::Type{Q})(R::RotMatrix3) where {Q <: Quaternion}
     return QuatRotation(R).q |> Q
 end
 
-function CartesianToSphericalAngles(x::AbstractVector{T}) where {T <: Real}
-    length(x) == 3 || error("Spherical transform takes a 3D coordinate")
+function CartesianToSphericalAngles(x::SVector{3, T}) where {T <: Real}
 
     # done in e3nn to remove NaNs
     # need to check for Julia
-    normalize!(x, p = 2)
+    normalize!(x, 2)
     clamp!(x, -1, 1)
-    return SVector(acosx[2], atan(x[1], x[3]))
+    return SVector(acos[2], atan(x[1], x[3]))
 end
 
 function SphercialAnglesToCartesian(α::Real, β::Real)

src/o3/s2grid.jl

@@ -1,7 +1,6 @@
 module S2Grid
 
 using LinearAlgebra
-using FFTW
 using StaticArrays
 
 import Base: *, +, -, /
@@ -20,7 +19,7 @@ struct SphericalSignal{T <: AbstractArray}
                 throw(ArgumentError("Grid values should have at least 2 axes. Got grid_values of shape $(size(grid_values))."))
             end
 
-            if !(quadraturie in ["soft", "gausslegendre"])
+            if !(quadrature in ["soft", "gausslegendre"])
                 throw(ArgumentError("Invalid quadrature for SphericalSignal: $quadrature"))
             end
 

src/o3/spherical_harmonics.jl

@@ -1,3 +1,5 @@
+using LinearAlgebra
+
 struct SphericalHarmonics
     normalize::Bool
     normalization::String

src/o3/wigner.jl

@@ -0,0 +1,59 @@
+using LinearAlgebra
+using StaticArrays
+
+function su2_generators(j::Int)
+    m = range(-j, j - 1, step = 1)
+    raising = diagm(-1 => -sqrt.(j * (j + 1) .- m .* (m .+ 1)))
+
+    m = range(-j + 1, j, step = 1)
+    lowering = diagm(1 => sqrt.(j * (j + 1) .- m .* (m .- 1)))
+
+    m = range(-j, j, step = 1)
+    return stack(
+        [0.5 * (raising + lowering),             # x (usually)
+            Diagonal(1im * m),                   # z (usually)
+            -0.5im * (raising - lowering)],      # -y (usually)
+        dims = 3)
+end
+
+function change_basis_real_to_complex(l::Int)
+    # https://en.wikipedia.org/wiki/Spherical_harmonics#Real_form
+    q = zeros(ComplexF64, 2 * l + 1, 2 * l + 1)
+    for m in (-l):-1
+        q[l + m + 1, l + abs(m) + 1] = 1 / sqrt(2)
+        q[l + m + 1, l - abs(m) + 1] = -im / sqrt(2)
+    end
+    q[l + 1, l + 1] = 1
+    for m in 1:l
+        q[l + m + 1, l + abs(m) + 1] = (-1)^m / sqrt(2)
+        q[l + m + 1, l - abs(m) + 1] = im * (-1)^m / sqrt(2)
+    end
+    q = (-im)^l * q  # Added factor of im^l to make the Clebsch-Gordan coefficients real
+    return q
+end
+
+function so3_generators(l::Int)
+    X = su2_generators(l)
+    Q = change_basis_real_to_complex(l)
+    Q_c_T = conj(transpose(Q))
+
+    for i in 1:size(X, 3)
+        @views X[:, :, i] = Q_c_T * X[:, :, i] * Q
+    end
+    return real.(X)
+end
+
+function wigner_D(l::Int, α::T, β::T, γ::T) where {T <: Real}
+    X = so3_generators(l)
+    return exp(α * X[:, :, 2]) * exp(β * X[:, :, 1]) * exp(γ * X[:, :, 2])
+end
+
+function wigner_D(l::Int, angles::Tuple{Vararg{T, 3}}) where {T <: Real}
+    return wigner_D(l, angles[1], angles[2], angles[3])
+end
+
+function wigner_D(l::Int, angles::SVector{3, T}) where {T <: Real}
+    return wigner_D(l, angles[1], angles[2], angles[3])
+end
+
+Broadcast.broadcast(::typeof(wigner_D), l, α, β, γ) = broadcast(wigner_D, Ref(l), α, β, γ)

test/o3/wigner.jl

@@ -0,0 +1,13 @@
+using e3nn.o3
+using Test
+using Rotations
+using MLUtils: batch
+
+@testset "WignerD" begin
+    @testset "basic" begin
+        R = rand(RotYXY, 10)
+        angles = R .|> Rotations.params
+        D = wigner_D.(1, angles)
+        @test batch(R - D) .|> abs |> maximum < 1e-8
+    end
+end