fix normscale! for Gs :: Nothing and normalize rescaling for `Gs …

…:: ReciprocalLattice`
thchr · Mar 11, 2022 · 387362a · 387362a · thchr · Mar 11, 2022
1 parent 166e995
commit 387362a
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "Crystalline"
 uuid = "ae5e2be0-a263-11e9-351e-f94dad1eb351"
 authors = ["Thomas Christensen <[email protected]>"]
-version = "0.4.14"
+version = "0.4.15"
 
 [deps]
 Bravais = "ada6cbde-b013-4edf-aa94-f6abe8bd6e6b"

diff --git a/src/lattices.jl b/src/lattices.jl
@@ -387,13 +387,14 @@ In-place equivalent of [`normscale`](@ref): mutates `flat`.
 """
 function normscale!(flat::ModulatedFourierLattice{D}, expon::Real,
                     Gs::Union{ReciprocalBasis{D}, Nothing} = nothing) where D
+    n₀ = isnothing(Gs) ? 1.0 : sum(norm, Gs)./D
     if !iszero(expon)
         orbits = getorbits(flat)
         @inbounds for i in eachindex(orbits)
             n = if isnothing(Gs)
-                norm(first(orbits[i]))^expon
+                norm(first(orbits[i]))
             else
-                norm(dot(Gs, first(orbits[i])))
+                norm(dot(Gs, first(orbits[i]))) / n₀
             end
             rescale_factor = n^expon
             rescale_factor == zero(rescale_factor) && continue # for G = [0,0,0] case