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

* changed location of get_hopping_eigenvalues()

changed the location of the definition of the get_hopping_eigenvalues() function to SurfaceHoppingMethods.jl so this general surface hopping function is defined in a more appropriate location

* fixing mistake in previous commit

Previous commit copied over the wrong function from SurfaceHoppingMethods\rpsh.jl

* added RingPolymerSimulation as dependency in SurfaceHoppingMethods.jl

Author: Ash-Baldwin

src/DynamicsMethods/SurfaceHoppingMethods/SurfaceHoppingMethods.jl

@@ -16,6 +16,7 @@ using NQCDynamics:
     NQCDynamics,
     AbstractSimulation,
     Simulation,
+    RingPolymerSimulation,
     Calculators,
     DynamicsMethods,
     DynamicsUtils,
@@ -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")

src/DynamicsMethods/SurfaceHoppingMethods/fssh.jl

@@ -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)

src/DynamicsMethods/SurfaceHoppingMethods/rpsh.jl

@@ -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
 )