Decouple eigen type annotations from FastLapackInterface in dynamics integrators by Copilot · Pull Request #472 · NQCD/NQCDynamics.jl

Copilot · 2026-03-20T07:08:57Z

Dynamics methods on NQCModels.QuantumModels broke because mint.jl had hard ::HermitianEigenWs type constraints, and density_matrix_dynamics.jl accessed cache.eigen.Z directly — both coupling NQCDynamics internals to FastLapackInterface's concrete workspace type.

Changes

mint.jl: Removed using FastLapackInterface. Changed set_C_propagator! and set_D_propagator! to accept eigenvalues::AbstractVector and eigenvectors::AbstractMatrix instead of the monomorphic ::HermitianEigenWs. Call sites now pass eigen.w and eigen.Z explicitly.

# Before
function set_C_propagator!(C, integrator_cache, eigen::HermitianEigenWs, dt::Real)
    C[i,i] = cos(eigen.w[i] * dt)
    transform_matrix!(C, eigen.Z, integrator_cache.tmp_mat)
end

# After
function set_C_propagator!(C, integrator_cache, eigenvalues::AbstractVector, eigenvectors::AbstractMatrix, dt::Real)
    C[i,i] = cos(eigenvalues[i] * dt)
    transform_matrix!(C, eigenvectors, integrator_cache.tmp_mat)
end

density_matrix_dynamics.jl: Replaced direct cache.eigen.Z / cache.centroid_eigen.Z field access with NQCCalculators.get_eigen(cache, r).Z / NQCCalculators.get_centroid_eigen(cache, r).Z, going through the proper cache accessor API instead of reaching into the workspace struct.

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<issue_title>Ensure compatability with FastLapackInterface.jl for dynamics on NQCModels.QuantumModels</issue_title>
<issue_description>Some dynamics methods break for quantum models as the eigen-solver used in calculators is not one that is expected

we need to define versions of functions that call cache.eigen to instead call cache.w and cache.Z

</issue_description>

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Fixes Ensure compatability with FastLapackInterface.jl for dynamics on NQCModels.QuantumModels #466

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…jl and density_matrix_dynamics.jl Co-authored-by: Alexsp32 <39826690+Alexsp32@users.noreply.github.com>

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Copilot AI assigned Copilot and Alexsp32 Mar 20, 2026

Copilot started work on behalf of Alexsp32 March 20, 2026 07:09 View session

Fix FastLapackInterface compatibility: decouple eigen type from mint.…

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…jl and density_matrix_dynamics.jl Co-authored-by: Alexsp32 <39826690+Alexsp32@users.noreply.github.com>

Copilot AI changed the title ~~[WIP] Ensure compatibility with FastLapackInterface.jl for dynamics~~ Decouple eigen type annotations from FastLapackInterface in dynamics integrators Mar 20, 2026

Copilot AI requested a review from Alexsp32 March 20, 2026 08:01

Copilot finished work on behalf of Alexsp32 March 20, 2026 08:01

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Decouple eigen type annotations from FastLapackInterface in dynamics integrators#472

Decouple eigen type annotations from FastLapackInterface in dynamics integrators#472
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Copilot AI commented Mar 20, 2026 •

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