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🧪 Calls to `nullspace` in `QuantisedDiatomic` give LAPACK errors

Open Alexsp32 opened this issue 8 months ago • 0 comments
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ArgumentError: invalid argument #4 to LAPACK call
  Stacktrace:
    [1] chklapackerror
      @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/lapack.jl:38 [inlined]
    [2] gesdd!(job::Char, A::Matrix{Float64})
      @ LinearAlgebra.LAPACK /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/lapack.jl:1714
    [3] _svd!
      @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:125 [inlined]
    [4] svd!(A::Matrix{Float64}; full::Bool, alg::LinearAlgebra.DivideAndConquer)
      @ LinearAlgebra /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:105
    [5] svd!
      @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:100 [inlined]
    [6] svd(A::Matrix{Float64}; full::Bool, alg::LinearAlgebra.DivideAndConquer)
      @ LinearAlgebra /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:179
    [7] svd
      @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:178 [inlined]
    [8] nullspace(A::Matrix{Float64}; atol::Float64, rtol::Float64)
      @ LinearAlgebra /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/dense.jl:1618
    [9] nullspace
      @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/dense.jl:1615 [inlined]
   [10] NQCDynamics.InitialConditions.QuantisedDiatomic.EvaluationEnvironment(molecule_indices::Vector{Int64}, system_size::Tuple{Int64, Int64}, other_atoms::Matrix{Float64}, height::Float64, surface_normal::Vector{Float64})

Possibly a Julia v1.11 thing, still need to triage.

Alexsp32 avatar Feb 28 '25 15:02 Alexsp32