bugfix

Project.toml

@@ -14,13 +14,14 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665"
 SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
+UnicodePlots = "b8865327-cd53-5732-bb35-84acbb429228"
 
 [compat]
-FunctionZeros = "0.3"
 Bessels = "0.2"
 Dierckx = "0.5"
 FFTW = "1"
 ForwardDiff = "0.10"
+FunctionZeros = "0.3"
 Hankel = "0.5"
 Roots = "2.0"
 SpecialFunctions = "2"

src/Solvers.jl

@@ -156,13 +156,15 @@ function DensityRamp(method, densities::AbstractVector{T}; verbose=true) where T
         return DensityRamp(method, densities, verbose)
     elseif T <: AbstractVector
         @assert issorted(sum.(densities))
+        Ns = length(densities[1])
+        @assert allequal(length.(densities))
         densities = Diagonal.(SVector{Ns}.(densities))
         return DensityRamp(method, densities, verbose)
-    elseif T <: AbstractMatrix
+    elseif T <: Diagonal
         @assert issorted(sum.(densities))
-        @assert all(isdiag.(densities))
         return DensityRamp(method, densities, verbose)
     end
+    error("Invalid type for densities.")
 end
 
 """

src/Solvers/DensityRamp.jl

@@ -1,3 +1,16 @@
+function recast_γ(γ::Array{T, 3}) where {T}
+    Ns = size(γ, 2)
+    Nk = size(γ, 1)
+    γ2 = zeros(SMatrix{Ns, Ns, T, Ns^2}, Nk)
+    for i = 1:Nk
+        γ2[i] = γ[i, :, :]
+    end
+    return γ2
+end
+
+recast_γ(γ::Array{T, 1}) where {T} = γ
+
+
 function solve(system::SimpleLiquid, closure::Closure, method::DensityRamp)
     densities = method.densities
     ρtarget = system.ρ
@@ -14,15 +27,17 @@ function solve(system::SimpleLiquid, closure::Closure, method::DensityRamp)
             println("\nSolving the system at ρ = $(densities[i]).\n")
         end
         system.ρ = densities[i]
-        sol = solve(system, closure, method.method, init=γ_old)
+        γ_old2 = recast_γ(γ_old)
+        sol = solve(system, closure, method.method, init=γ_old2)
         push!(sols, sol)
         @. γ_old =  sol.gr - one(eltype(sol.gr)) - sol.cr
     end
     if method.verbose
         println("\nSolving the system at ρ = $(ρtarget).\n")
     end
     system.ρ = ρtarget
-    sol = solve(system, closure, method.method, init=γ_old)
+    γ_old2 = recast_γ(γ_old)
+    sol = solve(system, closure, method.method, init=γ_old2)
     push!(sols, sol)
     return sols
 end 

src/Solvers/NgIteration.jl

@@ -122,21 +122,28 @@ function solve(system::SimpleLiquid{dims, species, T1, T2, P}, closure::Closure,
     Ĉ = copy(mayer_f)
     Γ_new = copy(mayer_f)
 
+
     gn = initialize_vector_of_vectors(TT, N_stages+1, Ns*Ns*Nr) # first element is g_n, second is g_{n-1} etc
     fn = initialize_vector_of_vectors(TT, N_stages+1, Ns*Ns*Nr)
     dn = initialize_vector_of_vectors(TT, N_stages+1, Ns*Ns*Nr)
     d0n = initialize_vector_of_vectors(TT, N_stages, Ns*Ns*Nr) # first element is d01 second is d02 etc
-    if !(isnothing(init))
-        fn[end] .= init.*r
-    else
-        fn[end] .= zero(eltype(eltype(fn)))
-    end
+    # the elements of fn etc are vectors of length Ns*Ns*Nr
+
+
+
     A = zeros(TT, N_stages, N_stages)
     b = zeros(TT, N_stages)
     Γ_new_full = reshape(reinterpret(reshape, TT, Γ_new), Ns*Ns*Nr) # for going back and forth between vec{float} and vec{Smat}
     gn_red = reinterpret_vector_of_vectors(gn, T, Ns*Ns, Nr)#[reinterpret(reshape, T, reshape(gn[i], (Ns*Ns, Nr))) for i in eachindex(gn)]
     fn_red = reinterpret_vector_of_vectors(fn, T, Ns*Ns, Nr)#[reinterpret(reshape, T, reshape(fn[i], (Ns*Ns, Nr))) for i in eachindex(fn)]
 
+    if !(isnothing(init))
+        fn_red[end] .= init.*r
+    else
+        @show zero(eltype(eltype(fn_red)))
+        fn_red[end] .= (zero(eltype(eltype(fn_red))), )
+    end
+
     max_iterations = method.max_iterations
     tolerance = method.tolerance