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Moving general surface hopping functions to SurfaceHoppingMethods.jl #357

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Moving general surface hopping functions to SurfaceHoppingMethods.jl #357

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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
3d82977
Moved general surface hopping functions to SurfaceHoppingMethods.jl (…
Ash-Baldwin Oct 31, 2024
e51b264
Merge branch 'main' into origin/Ash
Ash-Baldwin Nov 1, 2024
5315c99
Imported get_centroid() to SurfaceHoppingMethods
Ash-Baldwin Nov 5, 2024
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17 changes: 17 additions & 0 deletions src/DynamicsMethods/SurfaceHoppingMethods/SurfaceHoppingMethods.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@ using ComponentArrays: ComponentVector
using DiffEqBase: DiffEqBase
using LinearAlgebra: LinearAlgebra, lmul!
using OrdinaryDiffEq: OrdinaryDiffEq
using RingPolymerArrays: get_centroid

using NQCDynamics:
NQCDynamics,
Expand Down Expand Up @@ -93,6 +94,22 @@ function DynamicsUtils.get_hopping_eigenvalues(sim::RingPolymerSimulation, r::Ab
return Calculators.get_centroid_eigen(sim.calculator, r).values
end

function DynamicsUtils.get_hopping_nonadiabatic_coupling(sim::Simulation, r::AbstractMatrix)
return Calculators.get_nonadiabatic_coupling(sim.calculator, r)
end

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

function DynamicsUtils.get_hopping_velocity(::Simulation, v::AbstractMatrix)
return v
end

function DynamicsUtils.get_hopping_velocity(::RingPolymerSimulation, v::AbstractArray{T,3}) where {T}
return get_centroid(v)
end

include("decoherence_corrections.jl")
include("surface_hopping.jl")
include("fssh.jl")
Expand Down
8 changes: 0 additions & 8 deletions src/DynamicsMethods/SurfaceHoppingMethods/fssh.jl
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Expand Up @@ -75,14 +75,6 @@ function evaluate_hopping_probability!(sim::AbstractSimulation{<:FSSH}, u, dt)
fewest_switches_probability!(sim.method.hopping_probability, v, σ, s, d, dt)
end

function DynamicsUtils.get_hopping_nonadiabatic_coupling(sim::Simulation, r::AbstractMatrix)
return Calculators.get_nonadiabatic_coupling(sim.calculator, r)
end

function DynamicsUtils.get_hopping_velocity(::Simulation, v::AbstractMatrix)
return v
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
8 changes: 0 additions & 8 deletions src/DynamicsMethods/SurfaceHoppingMethods/rpsh.jl
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Expand Up @@ -27,14 +27,6 @@ function DynamicsMethods.motion!(du, u, sim::RingPolymerSimulation{<:SurfaceHopp
DynamicsUtils.set_quantum_derivative!(dσ, u, sim)
end

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

function DynamicsUtils.get_hopping_velocity(::RingPolymerSimulation, v::AbstractArray{T,3}) where {T}
return get_centroid(v)
end

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