Compare commits
26 Commits
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6d557c58cf |
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@ -1,9 +1,3 @@
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# VSCode
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.vscode/
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# HPC scripts and logs
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hpc/
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# Calculation outputs
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# Calculation outputs
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*.dat
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*.dat
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*.csv
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*.csv
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@ -9,6 +9,9 @@ struct Hamiltonian{T}
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K_partial::Matrix{Complex{T}}
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K_partial::Matrix{Complex{T}}
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K_diag::Union{CuTensor{Complex{T}},Nothing}
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K_diag::Union{CuTensor{Complex{T}},Nothing}
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K_mixed::Union{CuTensor{Complex{T}},Nothing}
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K_mixed::Union{CuTensor{Complex{T}},Nothing}
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K_partial_1::Union{Tuple,Nothing}
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K_partial_2::Union{Tuple,Nothing}
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K_partial_c::Union{Tuple,Nothing}
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Vs::Union{Array{Complex{T}},CuArray{Complex{T}}}
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Vs::Union{Array{Complex{T}},CuArray{Complex{T}}}
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hermitian::Bool
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hermitian::Bool
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mode::Hamiltonian_backend
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mode::Hamiltonian_backend
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@ -16,25 +19,27 @@ struct Hamiltonian{T}
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function Hamiltonian{T}(s::system{T}, V_twobody::Function, ϕ::Real, n_image::Int, mode::Hamiltonian_backend) where {T<:Float}
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function Hamiltonian{T}(s::system{T}, V_twobody::Function, ϕ::Real, n_image::Int, mode::Hamiltonian_backend) where {T<:Float}
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@assert mode != gpu_cutensor || CUDA.functional() && CUDA.has_cuda() && CUDA.has_cuda_gpu() "CUDA not available"
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@assert mode != gpu_cutensor || CUDA.functional() && CUDA.has_cuda() && CUDA.has_cuda_gpu() "CUDA not available"
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k = -s.N÷2:s.N÷2-1
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k = -s.N÷2:s.N÷2-1
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Vs = calculate_Vs(s, V_twobody, convert(T, ϕ), n_image)
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hermitian = ϕ == 0.0
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hermitian = ϕ == 0.0
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K_partial = (exp(-im * convert(T, ϕ)) * im / sqrt(2 * s.μ)) .* ∂_1DOF.(Ref(s), k, k')
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K_partial = (exp(-im * convert(T, ϕ)) * im / sqrt(2 * s.μ)) .* ∂_1DOF.(Ref(s), k, k')
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K_diag = nothing
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K_partial_1, K_partial_2, K_partial_c = sym_reduce(s, K_partial)
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K_mixed = nothing
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Vs = calculate_Vs(s, V_twobody, convert(T, ϕ), n_image)
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if mode == gpu_cutensor
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if mode == gpu_cutensor
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K_diag = CuTensor(CuArray(K_partial * K_partial), ['a', 'A'])
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K_diag = CuTensor(CuArray(K_partial * K_partial), ['a', 'A'])
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K_mixed = CuTensor(CuArray(K_partial), ['a', 'A']) * CuTensor(CuArray(K_partial), ['b', 'B'])
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K_mixed = CuTensor(CuArray(K_partial), ['a', 'A']) * CuTensor(CuArray(K_partial), ['b', 'B'])
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Vs = CuArray(Vs)
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Vs = CuArray(Vs)
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else
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K_diag = nothing
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K_mixed = nothing
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end
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end
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return new{T}(s, K_partial, K_diag, K_mixed, Vs, hermitian, mode)
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return new{T}(s, K_partial, K_diag, K_mixed, K_partial_1, K_partial_2, K_partial_c, Vs, hermitian, mode)
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end
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end
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end
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end
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Base.size(H::Hamiltonian, i::Int)::Int = (i == 1 || i == 2) ? H.s.N^(H.s.d * (H.s.n - 1)) : throw(ArgumentError("Hamiltonian only has 2 dimesions"))
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Base.size(H::Hamiltonian, i::Int)::Int = (i == 1 || i == 2) ? H.s.N^(H.s.d * (H.s.n - 2)) * length(H.s.unique_i) : throw(ArgumentError("Hamiltonian only has 2 dimesions"))
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Base.size(H::Hamiltonian)::Dims{2} = (size(H, 1), size(H, 2))
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Base.size(H::Hamiltonian)::Dims{2} = (size(H, 1), size(H, 2))
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"Dimensions of a vector to which 'H' can be applied"
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"Dimensions of a vector to which 'H' can be applied"
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vectorDims(H::Hamiltonian)::Dims = tuple(fill(H.s.N, H.s.d * (H.s.n - 1))...)
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vectorDims(H::Hamiltonian)::Dims = tuple(length(H.s.unique_i), fill(H.s.N, H.s.d * (H.s.n - 2))...)
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"Apply 'H' on 'v' and store the result in 'out' using the 'cpu_tensor' backend"
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"Apply 'H' on 'v' and store the result in 'out' using the 'cpu_tensor' backend"
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function LinearAlgebra.mul!(out::Array{Complex{T}}, H::Hamiltonian{T}, v::Array{Complex{T}})::Array{Complex{T}} where {T<:Float}
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function LinearAlgebra.mul!(out::Array{Complex{T}}, H::Hamiltonian{T}, v::Array{Complex{T}})::Array{Complex{T}} where {T<:Float}
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@ -42,10 +47,9 @@ function LinearAlgebra.mul!(out::Array{Complex{T}}, H::Hamiltonian{T}, v::Array{
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# apply V operator
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# apply V operator
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@. out = H.Vs * v
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@. out = H.Vs * v
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# apply K opereator
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# apply K opereator
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coords = H.s.n - 1
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nconList_v_template = -collect(1:(H.s.d * (H.s.n - 2) + 1))
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nconList_v_template = -collect(1:H.s.d*(coords))
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for dim = 1:H.s.d
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for dim = 1:H.s.d
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for coord1 = 1:coords
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for coord1 = 1:(H.s.n - 1)
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for coord2 = 1:coord1
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for coord2 = 1:coord1
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i1 = which_index(H.s, dim, coord1)
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i1 = which_index(H.s, dim, coord1)
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i2 = which_index(H.s, dim, coord2)
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i2 = which_index(H.s, dim, coord2)
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@ -58,7 +62,17 @@ function LinearAlgebra.mul!(out::Array{Complex{T}}, H::Hamiltonian{T}, v::Array{
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nconList_v[i1] = 1
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nconList_v[i1] = 1
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end
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end
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nconList_v[i2] = 2
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nconList_v[i2] = 2
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v_new = @ncon((H.K_partial, H.K_partial, v), (nconList_1, nconList_2, nconList_v))
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if coord1 == 1 && coord2 == 1
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tensor1 = H.K_partial_1[dim]
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tensor2 = H.K_partial_2[dim]
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else
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tensor1 = coord1 == 1 ? H.K_partial_c[dim] : H.K_partial
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tensor2 = coord2 == 1 ? H.K_partial_c[dim] : H.K_partial
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end
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v_new = @ncon((tensor1, tensor2, v), (nconList_1, nconList_2, nconList_v))
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out = axpy!(1, v_new, out)
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out = axpy!(1, v_new, out)
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end
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end
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end
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end
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@ -68,8 +82,8 @@ end
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"cuTENSOR contraction and accumulation (C = A * B + C)"
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"cuTENSOR contraction and accumulation (C = A * B + C)"
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function contract_accumulate!(C::CuTensor, A::CuTensor, B::CuTensor)::CuTensor
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function contract_accumulate!(C::CuTensor, A::CuTensor, B::CuTensor)::CuTensor
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cuTENSOR.contraction!(one(eltype(C)), A.data, A.inds, cuTENSOR.CUTENSOR_OP_IDENTITY, B.data, B.inds, cuTENSOR.CUTENSOR_OP_IDENTITY,
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CUTENSOR.contraction!(one(eltype(C)), A.data, A.inds, CUTENSOR.CUTENSOR_OP_IDENTITY, B.data, B.inds, CUTENSOR.CUTENSOR_OP_IDENTITY,
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one(eltype(C)), C.data, C.inds, cuTENSOR.CUTENSOR_OP_IDENTITY, cuTENSOR.CUTENSOR_OP_IDENTITY)
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one(eltype(C)), C.data, C.inds, CUTENSOR.CUTENSOR_OP_IDENTITY, CUTENSOR.CUTENSOR_OP_IDENTITY)
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return C
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return C
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end
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end
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@ -134,7 +148,8 @@ function eig(H::Hamiltonian{T}, levels::Int; resonances = !H.hermitian)::Tuple{V
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x₀ = CUDA.rand(Complex{T}, vectorDims(H)...)
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x₀ = CUDA.rand(Complex{T}, vectorDims(H)...)
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synchronize()
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synchronize()
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end
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end
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evals, evecs, info = eigsolve(H, x₀, levels, resonances ? :LI : :SR; ishermitian = H.hermitian, tol = tolerance, krylovdim = levels * 8)
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KrylovKit_hermitian = H.hermitian && H.s.sym == all
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evals, evecs, info = eigsolve(H, x₀, levels, resonances ? :LI : :SR; ishermitian = KrylovKit_hermitian, tol = tolerance, krylovdim = levels * 4)
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info.converged < levels && throw(error("Not enough convergence"))
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info.converged < levels && throw(error("Not enough convergence"))
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if H.hermitian evals = real.(evals) end
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if H.hermitian evals = real.(evals) end
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if H.mode == gpu_cutensor # to avoid possible GPU memory leak
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if H.mode == gpu_cutensor # to avoid possible GPU memory leak
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@ -1,2 +0,0 @@
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[TensorOperations]
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precompile_workload = true
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@ -1,7 +0,0 @@
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[deps]
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||||||
CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba"
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KrylovKit = "0b1a1467-8014-51b9-945f-bf0ae24f4b77"
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NVTX = "5da4648a-3479-48b8-97b9-01cb529c0a1f"
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Preferences = "21216c6a-2e73-6563-6e65-726566657250"
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TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
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cuTENSOR = "011b41b2-24ef-40a8-b3eb-fa098493e9e1"
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27
README.md
27
README.md
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@ -1,27 +0,0 @@
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# DVR-jl
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||||||
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Solves the quantum $n$-body problem in finite volume (lattice) with periodic boundary conditions. Uses discrete variable representation (DVR) with optional support for complex scaling to study resonances. All details can be found in [H. Yu, N. Yapa, and S. König, Complex scaling in finite volume, Phys. Rev. C 109, 014316 (2024)](https://doi.org/10.1103/PhysRevC.109.014316).
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||||||
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||||||
Written in Julia with optional CUDA GPU acceleration (experimental).
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|
||||||
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||||||
## Installation
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|
||||||
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|
||||||
Make sure you have Julia installed. Required packages can be installed with a single command:
|
|
||||||
```bash
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|
||||||
julia --project=. -e 'import Pkg; Pkg.instantiate()'
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|
||||||
```
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## Usage
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|
||||||
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|
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See `calculations/3b_bound.jl` for an example on a 3-body bound state.
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See `calculations/3b_res_from_paper.jl` for an example of a 3-body resonance via complex scaling.
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## Planned features
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- [ ] Spin and isospin degrees of freedom for nuclear calculations
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- [ ] Multi-node HPC support
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- [ ] Parity and cubic symmetries ($S_4$)
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## Acknowledgments
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The author gratefully acknowledges the guidance from Sebastian König.
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@ -1,19 +0,0 @@
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include("../Hamiltonian.jl")
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mode = cpu_tensor
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T = Float32
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V_gauss(r2) = -2 * exp(-r2 / 4)
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d = 3
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n = 3
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N = 20
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L = 15
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n_imag = 1
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ϕ = 0
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s = system{T}(d, n, N, L)
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H = Hamiltonian{T}(s, V_gauss, ϕ, n_imag, mode)
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|
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@time evals, _, info = eig(H, 5)
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|
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|
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print(info.numops, " operations")
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display(evals)
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@ -1,36 +0,0 @@
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# 10.1007/s00601-020-01550-8
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# Fig. 7
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# E_R = 4.18(8)
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|
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|
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#./En.run -d 3 -n 3 -N 16 -c pot=v_shifted_gauss,v0=2.0,r=1.5,a=3.0 -c n_eig=20 -c which=li -c tol=1e-6 -L 16 -c phi=0.3 -v
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|
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|
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include("../Hamiltonian.jl")
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|
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mode = cpu_tensor
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|
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T = Float32 # single-precision mode
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|
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using Plots
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|
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|
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V_gauss(r2) =
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|
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2 * exp(-((sqrt(r2) - 3) / 1.5) ^ 2)
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|
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d = 3
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|
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n = 3
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N = 16
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L = 16
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|
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n_imag = 0
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|
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|
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for ϕ::T in 0.2:0.05:0.4
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|
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s = system{T}(d, n, N, L)
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|
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H = Hamiltonian{T}(s, V_gauss, ϕ, n_imag, mode)
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|
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@time evals, _, info = eig(H, 20)
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|
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|
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print(info.numops, " operations")
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|
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display(evals)
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|
||||||
|
|
||||||
scatter(real.(evals), imag.(evals); legend=false)
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|
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xlabel!("Re E")
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|
||||||
ylabel!("Im E")
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|
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xlims!(0, 6)
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|
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ylims!(-0.6, 0)
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|
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savefig("temp/phi$(Int(round(ϕ * 100))).png")
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|
||||||
end
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|
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@ -1,24 +0,0 @@
|
||||||
include("../Hamiltonian.jl")
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|
||||||
mode = cpu_tensor
|
|
||||||
T = Float32 # single-precision mode
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|
||||||
|
|
||||||
V_gauss(r2) =
|
|
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-10 * exp(-(sqrt(r2)) ^ 2)
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|
||||||
|
|
||||||
d = 3
|
|
||||||
n = 2
|
|
||||||
N = 96
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|
||||||
ϕ = pi/6
|
|
||||||
n_imag = 1
|
|
||||||
|
|
||||||
open("ComplexScaling-FV-P-res.dat", "w") do f
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|
||||||
for L = range(20, 35, length=16)
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|
||||||
println("Calculating L=", L)
|
|
||||||
s = system{T}(d, n, N, L)
|
|
||||||
H = Hamiltonian{T}(s, V_gauss, ϕ, n_imag, mode)
|
|
||||||
@time evals, _, info = eig(H, 40)
|
|
||||||
|
|
||||||
dataline = vcat([L], hcat(real.(evals), imag.(evals))'[:])
|
|
||||||
println(f, join(dataline, '\t'))
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|
||||||
end
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|
||||||
end
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|
||||||
|
|
@ -1,24 +0,0 @@
|
||||||
include("../Hamiltonian.jl")
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|
||||||
mode = cpu_tensor
|
|
||||||
T = Float32 # single-precision mode
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|
||||||
|
|
||||||
V_gauss(r2) =
|
|
||||||
-10 * exp(-(sqrt(r2)) ^ 2)
|
|
||||||
|
|
||||||
d = 3
|
|
||||||
n = 2
|
|
||||||
N = 30
|
|
||||||
L = 6
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|
||||||
n_imag = 1
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|
||||||
|
|
||||||
open("ComplexScaling-FV-S-bound-phi.dat", "w") do f
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|
||||||
for ϕ = range(0.0, 0.5, length=11)
|
|
||||||
println("Calculating ϕ=", ϕ)
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|
||||||
s = system{T}(d, n, N, L)
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|
||||||
H = Hamiltonian{T}(s, V_gauss, ϕ, n_imag, mode)
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|
||||||
@time evals, _, info = eig(H, 10, resonances = false)
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|
||||||
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|
||||||
dataline = vcat([ϕ], hcat(real.(evals), imag.(evals))'[:])
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|
||||||
println(f, join(dataline, '\t'))
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|
||||||
end
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|
||||||
end
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|
||||||
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@ -1,24 +0,0 @@
|
||||||
include("../Hamiltonian.jl")
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|
||||||
mode = cpu_tensor
|
|
||||||
T = Float32 # single-precision mode
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|
||||||
|
|
||||||
V_gauss(r2) =
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|
||||||
2 * exp(- ((sqrt(r2)-3)/1.5) ^ 2)
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|
||||||
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|
||||||
d = 3
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|
||||||
n = 2
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|
||||||
N = 96
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|
||||||
L = 30
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|
||||||
n_imag = 1
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|
||||||
|
|
||||||
open("ComplexScaling-FV-S-res-phi.dat", "w") do f
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|
||||||
for ϕ = range(0.1, 0.6, length=26)
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|
||||||
println("Calculating ϕ=", ϕ)
|
|
||||||
s = system{T}(d, n, N, L)
|
|
||||||
H = Hamiltonian{T}(s, V_gauss, ϕ, n_imag, mode)
|
|
||||||
@time evals, _, info = eig(H, 40, resonances = true)
|
|
||||||
|
|
||||||
dataline = vcat([ϕ], hcat(real.(evals), imag.(evals))'[:])
|
|
||||||
println(f, join(dataline, '\t'))
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|
||||||
end
|
|
||||||
end
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|
||||||
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@ -1,67 +0,0 @@
|
||||||
using Plots, Arpack
|
|
||||||
|
|
||||||
include("../helper.jl")
|
|
||||||
include("../Hamiltonian.jl")
|
|
||||||
|
|
||||||
mode = cpu_tensor
|
|
||||||
T = Float32 # single-precision mode
|
|
||||||
|
|
||||||
V_r2(c) = r2 -> c * (-5 * exp(-r2/3) + 2 * exp(-r2/10))
|
|
||||||
|
|
||||||
d = 3
|
|
||||||
n = 2
|
|
||||||
N = 48
|
|
||||||
L = 30
|
|
||||||
ϕ = pi/6
|
|
||||||
n_imag = 1
|
|
||||||
s = system{T}(d, n, N, L)
|
|
||||||
|
|
||||||
train_cs = range(0.78, 0.45, length=5)
|
|
||||||
train_ref = reverse([0.05387926313545913-0.008900278182520881im,
|
|
||||||
0.11254295298924327-0.020515067379548786im,
|
|
||||||
0.16060154707503538-0.03716539208626717im,
|
|
||||||
0.19741353362674618-0.05994519982799412im,
|
|
||||||
0.2219100763497223-0.08959449893439568im])
|
|
||||||
|
|
||||||
extrapolate_cs = range(0.38, 0.22, length=5)
|
|
||||||
extrapolate_ref = reverse([0.23165109150003316-0.12052751440975719im,
|
|
||||||
0.23190549514995962-0.1406687118589838im,
|
|
||||||
0.22763660218046278-0.1626190970863793im,
|
|
||||||
0.21807104244164865-0.18635600686249373im,
|
|
||||||
0.2020979906072586-0.21180157628258728im])
|
|
||||||
|
|
||||||
training_E = ComplexF64[]
|
|
||||||
training_vec = Array[]
|
|
||||||
exact_E = ComplexF64[]
|
|
||||||
extrapolated_E = ComplexF64[]
|
|
||||||
|
|
||||||
for c in train_cs
|
|
||||||
println("Training c=", c)
|
|
||||||
H = Hamiltonian{T}(s, V_r2(c), ϕ, n_imag, mode)
|
|
||||||
@time evals, evecs, info = eig(H, 20, resonances = true)
|
|
||||||
i = nearestIndex(evals, pop!(train_ref))
|
|
||||||
push!(training_E, evals[i])
|
|
||||||
push!(training_vec, evecs[i])
|
|
||||||
end
|
|
||||||
|
|
||||||
N_EC = [sum(x .* y) for (x, y) in Iterators.product(training_vec, training_vec)]
|
|
||||||
|
|
||||||
for c in extrapolate_cs
|
|
||||||
println("Extrapolating c=", c)
|
|
||||||
H = Hamiltonian{T}(s, V_r2(c), ϕ, n_imag, mode)
|
|
||||||
@time evals, _, info = eig(H, 40, resonances = true)
|
|
||||||
nearestE = nearest(evals, pop!(extrapolate_ref))
|
|
||||||
push!(exact_E, nearestE)
|
|
||||||
|
|
||||||
# EC extrapolation
|
|
||||||
H_training_vec = H.(training_vec)
|
|
||||||
H_EC = [sum(x .* y) for (x, y) in Iterators.product(training_vec, H_training_vec)]
|
|
||||||
|
|
||||||
evals = eigvals(H_EC, N_EC)
|
|
||||||
push!(extrapolated_E, nearestE)
|
|
||||||
end
|
|
||||||
|
|
||||||
scatter(real.(training_E), imag.(training_E), label="training")
|
|
||||||
scatter!(real.(exact_E), imag.(exact_E), label="exact")
|
|
||||||
scatter!(real.(extrapolated_E), imag.(extrapolated_E), label="extrapolated")
|
|
||||||
savefig("temp/EC-R2R-S.pdf")
|
|
||||||
40
common.jl
40
common.jl
|
|
@ -1,4 +1,7 @@
|
||||||
|
include("irrep.jl")
|
||||||
|
|
||||||
Float = Union{Float32,Float64}
|
Float = Union{Float32,Float64}
|
||||||
|
@enum rep all A1
|
||||||
|
|
||||||
"A few-body system defined by its physical parameters"
|
"A few-body system defined by its physical parameters"
|
||||||
struct system{T}
|
struct system{T}
|
||||||
|
|
@ -8,7 +11,23 @@ struct system{T}
|
||||||
L::T
|
L::T
|
||||||
μ::T
|
μ::T
|
||||||
|
|
||||||
system{T}(d::Int, n::Int, N::Int, L::Real, μ::Real=0.5) where {T<:Float} = new{T}(d, n, N, convert(T, L), convert(T, μ))
|
sym::rep
|
||||||
|
unique_i::Array{Int}
|
||||||
|
unique_point::Array{Int}
|
||||||
|
multiplicity::Array{Int}
|
||||||
|
labels::Array{Int}
|
||||||
|
|
||||||
|
function system{T}(d::Int, n::Int, N::Int, L::Real, μ::Real=0.5, sym::rep=all) where {T<:Float}
|
||||||
|
@assert d == 3 "Only supports 3D"
|
||||||
|
if sym == all
|
||||||
|
unique_i, unique_point, multiplicity, labels = calculate_all_data(N)
|
||||||
|
elseif sym == A1
|
||||||
|
unique_i, unique_point, multiplicity, labels = calculate_A1_data(N)
|
||||||
|
else
|
||||||
|
throw(ArgumentError("Symmetry not yet implemented"))
|
||||||
|
end
|
||||||
|
return new{T}(d, n, N, convert(T, L), convert(T, μ), sym, unique_i, unique_point, multiplicity, labels)
|
||||||
|
end
|
||||||
end
|
end
|
||||||
|
|
||||||
norm_square(x::Array{Int})::Int = sum(x .* x)
|
norm_square(x::Array{Int})::Int = sum(x .* x)
|
||||||
|
|
@ -23,18 +42,27 @@ function ∂_1DOF(s::system{T}, k::Int, l::Int)::Complex{T} where {T<:Float}
|
||||||
end
|
end
|
||||||
|
|
||||||
"Which index (dimension of the multidimensional array) corresponds to spatial dimension 'dim' and particle 'p'?"
|
"Which index (dimension of the multidimensional array) corresponds to spatial dimension 'dim' and particle 'p'?"
|
||||||
which_index(s::system, dim::Int, p::Int)::Int = (dim - 1) * (s.n - 1) + p
|
which_index(s::system, dim::Int, p::Int)::Int = p == 1 ? 1 : (dim - 1) * (s.n - 2) + p
|
||||||
|
|
||||||
|
"Δk (distance in terms of lattice paramter) between two particles along the given dimension"
|
||||||
|
function get_k(s::system, i::CartesianIndex, dim::Int, p::Int)::Int
|
||||||
|
if p == 1
|
||||||
|
s.unique_point[i[1], dim]
|
||||||
|
else
|
||||||
|
return i[which_index(s, dim, p)] - s.N ÷ 2 - 1
|
||||||
|
end
|
||||||
|
end
|
||||||
|
|
||||||
"Δk (distance in terms of lattice paramter) between two particles along the given dimension"
|
"Δk (distance in terms of lattice paramter) between two particles along the given dimension"
|
||||||
function get_Δk(s::system, i::CartesianIndex, dim::Int, p1::Int, p2::Int)::Int
|
function get_Δk(s::system, i::CartesianIndex, dim::Int, p1::Int, p2::Int)::Int
|
||||||
if p1 == p2
|
if p1 == p2
|
||||||
return 0
|
return 0
|
||||||
elseif p1 == s.n
|
elseif p1 == s.n
|
||||||
return -(i[which_index(s, dim, p2)] - s.N ÷ 2 - 1)
|
return -get_k(s, i, dim, p2)
|
||||||
elseif p2 == s.n
|
elseif p2 == s.n
|
||||||
return i[which_index(s, dim, p1)] - s.N ÷ 2 - 1
|
return get_k(s, i, dim, p1)
|
||||||
else
|
else
|
||||||
return i[which_index(s, dim, p1)] - i[which_index(s, dim, p2)]
|
return get_k(s, i, dim, p1) - get_k(s, i, dim, p2)
|
||||||
end
|
end
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
@ -42,7 +70,7 @@ end
|
||||||
function calculate_Vs(s::system{T}, V_twobody::Function, ϕ::T, n_image::Int)::Array{Complex{T}} where {T<:Float}
|
function calculate_Vs(s::system{T}, V_twobody::Function, ϕ::T, n_image::Int)::Array{Complex{T}} where {T<:Float}
|
||||||
coeff² = (exp(im * ϕ) * s.L / s.N)^2
|
coeff² = (exp(im * ϕ) * s.L / s.N)^2
|
||||||
images = collect.(Iterators.product(fill(-n_image:n_image, s.d)...)) # TODO: Learn how to use tuples instead of vectors
|
images = collect.(Iterators.product(fill(-n_image:n_image, s.d)...)) # TODO: Learn how to use tuples instead of vectors
|
||||||
Vs = zeros(Complex{T}, fill(s.N, s.d * (s.n - 1))...)
|
Vs = zeros(Complex{T}, length(s.unique_i), fill(s.N, s.d * (s.n - 2))...)
|
||||||
Threads.@threads for i in CartesianIndices(Vs)
|
Threads.@threads for i in CartesianIndices(Vs)
|
||||||
for p1 in 1:s.n
|
for p1 in 1:s.n
|
||||||
for p2 in (p1 + 1):s.n
|
for p2 in (p1 + 1):s.n
|
||||||
|
|
|
||||||
|
|
@ -1,5 +0,0 @@
|
||||||
"Index of the nearest value in a list to a given reference point"
|
|
||||||
nearestIndex(list::Array, ref) = argmin(norm.(list .- ref))
|
|
||||||
|
|
||||||
"Nearest value in a list to a given reference point"
|
|
||||||
nearest(list::Array, ref) = list[nearestIndex(list, ref)]
|
|
||||||
|
|
@ -0,0 +1,77 @@
|
||||||
|
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_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 = 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_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]
|
||||||
|
|
||||||
|
K_partial_xc = K_partial_x2[s.unique_i, :]
|
||||||
|
K_partial_yc = K_partial_y2[s.unique_i, :]
|
||||||
|
K_partial_zc = 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), (K_partial_xc, K_partial_yc, K_partial_zc)
|
||||||
|
end
|
||||||
|
|
@ -0,0 +1,24 @@
|
||||||
|
1,0,0,0,1,0,0,0,1
|
||||||
|
1,0,0,0,0,-1,0,1,0
|
||||||
|
0,0,1,0,1,0,-1,0,0
|
||||||
|
0,-1,0,1,0,0,0,0,1
|
||||||
|
1,0,0,0,-1,0,0,0,-1
|
||||||
|
-1,0,0,0,1,0,0,0,-1
|
||||||
|
-1,0,0,0,-1,0,0,0,1
|
||||||
|
1,0,0,0,0,1,0,-1,0
|
||||||
|
0,0,-1,0,1,0,1,0,0
|
||||||
|
0,1,0,-1,0,0,0,0,1
|
||||||
|
0,0,-1,1,0,0,0,-1,0
|
||||||
|
0,0,1,-1,0,0,0,-1,0
|
||||||
|
0,0,-1,-1,0,0,0,1,0
|
||||||
|
0,0,1,1,0,0,0,1,0
|
||||||
|
0,1,0,0,0,-1,-1,0,0
|
||||||
|
0,-1,0,0,0,-1,1,0,0
|
||||||
|
0,-1,0,0,0,1,-1,0,0
|
||||||
|
0,1,0,0,0,1,1,0,0
|
||||||
|
0,1,0,1,0,0,0,0,-1
|
||||||
|
0,-1,0,-1,0,0,0,0,-1
|
||||||
|
0,0,1,0,-1,0,1,0,0
|
||||||
|
0,0,-1,0,-1,0,-1,0,0
|
||||||
|
-1,0,0,0,0,1,0,1,0
|
||||||
|
-1,0,0,0,0,-1,0,-1,0
|
||||||
|
|
@ -0,0 +1,23 @@
|
||||||
|
include("Hamiltonian.jl")
|
||||||
|
|
||||||
|
println("Running with ",Threads.nthreads()," thread(s)")
|
||||||
|
|
||||||
|
T=Float32
|
||||||
|
|
||||||
|
function V_test(r2)
|
||||||
|
return -4*exp(-r2/4)
|
||||||
|
end
|
||||||
|
|
||||||
|
n = 3
|
||||||
|
N = 8
|
||||||
|
println("\n$n-body system with N=$N")
|
||||||
|
|
||||||
|
for L::T in [16]
|
||||||
|
println("L=$L")
|
||||||
|
println("Constructing Hamiltonian")
|
||||||
|
s=system{T}(3,n,N,L,0.5,A1)
|
||||||
|
@time H=Hamiltonian{T}(s,V_test,0,0,cpu_tensor)
|
||||||
|
println("Solving eigenvalues")
|
||||||
|
@time evals,_,_ = eig(H,5)
|
||||||
|
println(evals)
|
||||||
|
end
|
||||||
Loading…
Reference in New Issue