More type widening for robustness

Author: Liozou

src/minimization.jl

@@ -316,7 +316,7 @@ function find_transformation_matrix(t::SVector{D,T}) where {D,T}
     elseif D == 2
         push!(images, SA[one(T), zero(T)], SA[zero(T), one(T)])
         n += 2
-        transformation2 = zero(MMatrix{2,2,T,4})
+        transformation2 = zero(T == Rational{BigInt} ? SizedMatrix{2,2,T,2,Matrix{T}} : MMatrix{2,2,T,4})
         mindet2 = (typemax(Int)-1)//1
         best2 = (0,0)
         for i in 1:(n-1)
@@ -336,7 +336,7 @@ function find_transformation_matrix(t::SVector{D,T}) where {D,T}
         oT = one(T); zT = zero(T)
         push!(images, SA[oT, zT, zT], SA[zT, oT, zT], SA[zT, zT, oT])
         n += 3
-        transformation3 = zero(MMatrix{3,3,T,9})
+        transformation3 = zero(T == Rational{BigInt} ? SizedMatrix{3,3,T,2,Matrix{T}} : MMatrix{3,3,T,9})
         mindet3 = (typemax(Int)-1)//1
         best3 = (0,0,0)
         for i in 1:(n-1)
@@ -872,13 +872,13 @@ function reduce_with_matrix(c::Crystal{Nothing}, _mat)
     cell = Cell(c.pge.cell, c.pge.cell.mat * mat)
 
     imat = round.(Int, inv(mat)) # The inverse should only have integer coefficients
-    poscol = (imat,) .* c.pge.pos # position in the new reference, will be in [0,1)
+    poscol = [imat * round.(x; digits=12) for x in c.pge.pos] # position in the new reference, will be in [0,1)
     n = length(poscol)
     offset = Vector{SVector{D,Int}}(undef, n) # offsets in the new reference
     for (i, pos) in enumerate(poscol)
         ofs = floor.(Int, pos)
         offset[i] = ofs
-        poscol[i] = pos .- ofs
+        poscol[i] = round.(pos .- ofs; digits=12)
     end
     I_sort = sort(1:n; by=i->(poscol[i], hash_position(offset[i])))
     _i = popfirst!(I_sort)

src/stability.jl

@@ -320,7 +320,7 @@ function candidate_key_unstable(net::CrystalNet{D,T}, shrunk_candidate, u_s, bas
     n = nv(net.pge.g)
     newpos_s, offsets_s, vmap_s = shrunk_candidate
 
-    newpos = Vector{SVector{D,T}}(undef, n) # positions of the kept representatives
+    newpos = Vector{SVector{D,widen(T)}}(undef, n) # positions of the kept representatives
     offsets = Vector{SVector{D,Int32}}(undef, n) # offsets of the new representatives w.r.t. the original one, in the original basis
     vmap = Vector{Int}(undef, n) # bijection from the old to the new node number
     rev_vmap = Vector{Int}(undef, n)
@@ -346,9 +346,9 @@ function candidate_key_unstable(net::CrystalNet{D,T}, shrunk_candidate, u_s, bas
 
     u = u_s ≤ first_collision_m1 ? u_s : first(collision_ranges[u_s - first_collision_m1])
     origin = net.pge.pos[u]
-    edgs = Tuple{Int,Int,SVector{D,T}}[]
+    edgs = Tuple{Int,Int,SVector{D,widen(T)}}[]
     bigbasis = T == Rational{BigInt} ? basis : widen(T).(basis)
-    mat = T == Rational{BigInt} ? inv(bigbasis) : T.(inv(bigbasis))
+    mat = T == Rational{BigInt} ? inv(bigbasis) : widen(T).(inv(bigbasis))
     for t in 1:n # t is the node being processed
         neighs = neighbors(net.pge.g, vmap[t])
         ofst = offsets[t]