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Changed location of get_hopping_eigenvalues() to SurfaceHoppingMethods.jl #353

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merged 3 commits into from
Oct 30, 2024
Merged

Changed location of get_hopping_eigenvalues() to SurfaceHoppingMethods.jl #353

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7722a47
changed location of get_hopping_eigenvalues()
Ash-Baldwin Oct 30, 2024
c9efd17
fixing mistake in previous commit
Ash-Baldwin Oct 30, 2024
96081d1
added RingPolymerSimulation as dependency in SurfaceHoppingMethods.jl
Ash-Baldwin Oct 30, 2024
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9 changes: 9 additions & 0 deletions src/DynamicsMethods/SurfaceHoppingMethods/SurfaceHoppingMethods.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -16,6 +16,7 @@ using NQCDynamics:
NQCDynamics,
AbstractSimulation,
Simulation,
RingPolymerSimulation,
Calculators,
DynamicsMethods,
DynamicsUtils,
Expand Down Expand Up @@ -84,6 +85,14 @@ function DynamicsMethods.create_problem(u0, tspan, sim::AbstractSimulation{<:Sur
callback=DynamicsMethods.get_callbacks(sim))
end

function DynamicsUtils.get_hopping_eigenvalues(sim::Simulation, r::AbstractMatrix)
return Calculators.get_eigen(sim.calculator, r).values
end

function DynamicsUtils.get_hopping_eigenvalues(sim::RingPolymerSimulation, r::AbstractArray{T,3}) where {T}
return Calculators.get_centroid_eigen(sim.calculator, r).values
end

include("decoherence_corrections.jl")
include("surface_hopping.jl")
include("fssh.jl")
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4 changes: 0 additions & 4 deletions src/DynamicsMethods/SurfaceHoppingMethods/fssh.jl
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Expand Up @@ -83,10 +83,6 @@ function DynamicsUtils.get_hopping_velocity(::Simulation, v::AbstractMatrix)
return v
end

function DynamicsUtils.get_hopping_eigenvalues(sim::Simulation, r::AbstractMatrix)
return Calculators.get_eigen(sim.calculator, r).values
end

function fewest_switches_probability!(probability, v, σ, s, d, dt)
probability .= 0 # Set all entries to 0
for m in axes(σ, 1)
Expand Down
4 changes: 0 additions & 4 deletions src/DynamicsMethods/SurfaceHoppingMethods/rpsh.jl
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Expand Up @@ -35,10 +35,6 @@ function DynamicsUtils.get_hopping_velocity(::RingPolymerSimulation, v::Abstract
return get_centroid(v)
end

function DynamicsUtils.get_hopping_eigenvalues(sim::RingPolymerSimulation, r::AbstractArray{T,3}) where {T}
return Calculators.get_centroid_eigen(sim.calculator, r).values
end

function perform_rescaling!(
sim::RingPolymerSimulation{<:SurfaceHopping}, velocity, γ, d
)
Expand Down
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