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Decouple eigen type annotations from FastLapackInterface in dynamics integrators #472

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Decouple eigen type annotations from FastLapackInterface in dynamics integrators #472

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Copilot Mar 20, 2026
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Fix FastLapackInterface compatibility: decouple eigen type from mint.…
Copilot Mar 20, 2026
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17 changes: 8 additions & 9 deletions src/DynamicsMethods/IntegrationAlgorithms/mint.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,6 @@ using UnPack: @unpack
using MuladdMacro: @muladd
using StaticArrays: SMatrix
using LinearAlgebra: Hermitian, tr, dot
using FastLapackInterface
using NQCDynamics.DynamicsMethods: MappingVariableMethods
using NQCModels: nstates, NQCModels

Expand Down Expand Up @@ -98,8 +97,8 @@ function propagate_mapping_variables!(integrator_cache, cache, X, P, rtmp, dt)
NQCCalculators.update_cache!(cache, rtmp)
eigen = NQCCalculators.get_eigen(cache, rtmp)

set_C_propagator!(C, integrator_cache, eigen, dt)
set_D_propagator!(D, integrator_cache, eigen, dt)
set_C_propagator!(C, integrator_cache, eigen.w, eigen.Z, dt)
set_D_propagator!(D, integrator_cache, eigen.w, eigen.Z, dt)

# tmp_vec1 = C*X - D*P
mul!(tmp_vec1, C, X)
Expand All @@ -114,21 +113,21 @@ function propagate_mapping_variables!(integrator_cache, cache, X, P, rtmp, dt)
end

"Get the `C` propagator for the mapping variables."
function set_C_propagator!(C, integrator_cache, eigen::HermitianEigenWs, dt::Real)
function set_C_propagator!(C, integrator_cache, eigenvalues::AbstractVector, eigenvectors::AbstractMatrix, dt::Real)
fill!(C, zero(eltype(C)))
for i in axes(C,1)
C[i,i] = cos(eigen.w[i] * dt)
C[i,i] = cos(eigenvalues[i] * dt)
end
transform_matrix!(C, eigen.Z, integrator_cache.tmp_mat)
transform_matrix!(C, eigenvectors, integrator_cache.tmp_mat)
end

"Get the `D` propagator for the mapping variables."
function set_D_propagator!(D, integrator_cache, eigen::HermitianEigenWs, dt::Real)
function set_D_propagator!(D, integrator_cache, eigenvalues::AbstractVector, eigenvectors::AbstractMatrix, dt::Real)
fill!(D, zero(eltype(D)))
for i in axes(D,1)
D[i,i] = sin(-eigen.w[i] * dt)
D[i,i] = sin(-eigenvalues[i] * dt)
end
transform_matrix!(D, eigen.Z, integrator_cache.tmp_mat)
transform_matrix!(D, eigenvectors, integrator_cache.tmp_mat)
end

function transform_matrix!(M, transform, tmp_mat)
Expand Down
6 changes: 2 additions & 4 deletions src/DynamicsUtils/density_matrix_dynamics.jl
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Expand Up @@ -76,12 +76,10 @@ end

function evaluate_transformation(cache::Abstract_QuantumModel_Cache, r::AbstractMatrix)
NQCCalculators.update_cache!(cache, r)
#NQCCalculators.evaluate_eigen!(cache, r)
return cache.eigen.Z
return NQCCalculators.get_eigen(cache, r).Z
end

function evaluate_transformation(cache::Abstract_QuantumModel_Cache, r::AbstractArray{T,3}) where {T}
NQCCalculators.update_cache!(cache, r)
#centroid_eigs = NQCCalculators.get_centroid_eigen(cache, r)
return cache.centroid_eigen.Z
return NQCCalculators.get_centroid_eigen(cache, r).Z
end