DVR-jl/irrep.jl

73 lines
2.4 KiB
Julia

using DelimitedFiles, LinearAlgebra
function calculate_all_data(N::Int)
ks = -N÷2:N÷2-1
lattice = hcat((collect.(Iterators.product(ks, ks, ks)))...)
labels = reshape(collect(1:N^3), (N, N, N))
unique_i = collect(1:N^3)
multiplicity = fill(1, length(unique_i))
unique_point = transpose(lattice)
return unique_i, unique_point, multiplicity, labels
end
function calculate_A1_data(N::Int)
rotations = readdlm("rotations.mat", ',', Int, '\n')
rotations = reshape(rotations, (24, 3, 3))
ks = -N÷2:N÷2-1
lattice = hcat((collect.(Iterators.product(ks, ks, ks)))...)
labels = reshape(collect(1:N^3), (N, N, N))
for r in 1:24
rotated_lattice = Matrix(rotations[r, :, :]) * lattice
for index in 1:N^3
rotated_lattice_point = rotated_lattice[:, index]
(i, j, k) = mod1.(rotated_lattice_point .+ (N÷2 + 1), N)
old_label = max(labels[index], labels[i, j, k])
new_label = min(labels[index], labels[i, j, k])
if old_label != new_label
for o in findall(isequal(old_label), labels)
labels[o] = new_label
end
end
end
end
unique_i = unique(labels)
multiplicity = [count(labels.==i) for i in unique_i]
unique_point = transpose(lattice[:, unique_i])
return unique_i, unique_point, multiplicity, labels
end
function sym_reduce(s, K_partial)
I = one(K_partial)
K_partial_x1 = kron(kron(K_partial, I), I)
K_partial_y1 = kron(kron(I, K_partial), I)
K_partial_z1 = kron(kron(I, I), K_partial)
K_partial_x2 = kron(kron(K_partial, I), I)
K_partial_y2 = kron(kron(I, K_partial), I)
K_partial_z2 = kron(kron(I, I), K_partial)
for (i, label) in enumerate(s.labels)
if i != label
K_partial_x2[:, label] .+= K_partial_x2[:, i]
K_partial_y2[:, label] .+= K_partial_y2[:, i]
K_partial_z2[:, label] .+= K_partial_z2[:, i]
end
end
K_partial_x1 = K_partial_x1[s.unique_i, :]
K_partial_y1 = K_partial_y1[s.unique_i, :]
K_partial_z1 = K_partial_z1[s.unique_i, :]
K_partial_x2 = K_partial_x2[:, s.unique_i]
K_partial_y2 = K_partial_y2[:, s.unique_i]
K_partial_z2 = K_partial_z2[:, s.unique_i]
return (K_partial_x1, K_partial_y1, K_partial_z1), (K_partial_x2, K_partial_y2, K_partial_z2)
end