allow to supply position and make bare_position fixed size array

Author: AFeuerpfeil

Project.toml

@@ -9,6 +9,7 @@ Carlo = "780c37f4-4e5a-43de-9e79-65c261e525a4"
 ChunkSplitters = "ae650224-84b6-46f8-82ea-d812ca08434e"
 DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
 Distributions = "31c24e10-a181-5473-b8eb-7969acd0382f"
+FixedSizeArrays = "3821ddf9-e5b5-40d5-8e25-6813ab96b5e2"
 HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
@@ -20,6 +21,7 @@ Carlo = "0.3.1"
 ChunkSplitters = "3.1.2"
 DataFrames = "1.8.1"
 Distributions = "0.25.123"
+FixedSizeArrays = "1.3.0"
 HDF5 = "0.17.2"
 Printf = "1.11.0"
 Random = "1.11.0"

src/WaveMC.jl

@@ -21,6 +21,7 @@ using ThreadsX
 using ChunkSplitters
 using CairoMakie
 using DataFrames
+using FixedSizeArrays
 
 include("wavefunction/wavefunction.jl")
 include("acceptance_rate/acceptance_rate_adapter.jl")

src/WavefunctionMC.jl

@@ -53,7 +53,17 @@ function WavefunctionMC(params::AbstractDict)
     sigma_dist = get(params, :sigma_distribution, 0.3)
     distribution = get(params, :distribution, S <: Complex ? ComplexNormal(0, sigma_dist) : Normal(0, sigma_dist))
     dynamic_pos = get(params, :dynamic_positions, (N, 1:N))
-    position = [i in dynamic_pos ? coordinate_proj(100 * rand(distribution)) : coordinate_proj(0 * rand(distribution)) for i in 1:N]
+
+    position = get(params, :position, missing)
+    if ismissing(position)
+        position = [i in dynamic_pos ? 100 * rand(distribution) : 0 * rand(distribution) for i in 1:N]
+    end
+    if missing in position || nothing in position 
+        inds = findall(x -> x === missing || x === nothing, position)
+        position[inds] = [i in dynamic_pos ? 100 * rand(distribution) : 0 * rand(distribution) for i in inds]
+    end
+    position = FixedSizeArray(coordinate_proj.(position))
+    @show typeof(position)
 
     observables = get(params, :observables, NoObservables())
 

src/state.jl

@@ -1,5 +1,5 @@
-mutable struct State{S, B <: Buffer, F, C <: Integer} 
-    bare_position::Vector{S}
+mutable struct State{S, B <: Buffer, F, C <: Integer, A<:AbstractVector{S}} 
+    bare_position::A
     position::B
     logdensity::F
     num_accepts::C