Merge pull request #40 from numericalEFT/dev_kun

minor updates
numericalEFT · Oct 29, 2022 · 34a611d · 34a611d
2 parents 151a9ed + d5a3b88
commit 34a611d
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Showing 3 changed files with 12 additions and 8 deletions.
diff --git a/src/BZMeshes.jl b/src/BZMeshes.jl
@@ -71,7 +71,7 @@ function UniformBZMesh(;
     _shift = [s == true ? 1 // 2 : 0 for s in shift]
 
     return UniformBZMesh{T,DIM}(
-        br, (br.recip_lattice * ones(T, DIM)) * origin, size, _shift
+        br, (br.recip_lattice * ones(T, DIM)) * origin, tuple(size...), _shift
     )
 end
 
@@ -83,7 +83,7 @@ function DFTK_Monkhorst_Pack(;
     return UniformBZMesh(
         br=br,
         origin=-1 // 2, #origin
-        size=size,
+        size=tuple(size...),
         shift=kshift
     )
 end

diff --git a/src/BaseMesh.jl b/src/BaseMesh.jl
@@ -373,7 +373,7 @@ end
     return c0 * (1 - yd) + c1 * yd
 end
 
-function interp(data, mesh::UniformMesh{3,N,MT}, x) where {T,N,MT}
+function interp(data, mesh::UniformMesh{3,N,MT}, x) where {N,MT}
     # find floor index and normalized x y z
     displacement = SVector{3,Float64}(x) - mesh.origin
     xyz = (mesh.invlatvec * displacement) .* N .+ (1 - meshshift(MT)) .* (1 + 4 * eps(N * 1.0))
@@ -382,7 +382,7 @@ function interp(data, mesh::UniformMesh{3,N,MT}, x) where {T,N,MT}
     return linear3D(data, xi, yi, zi, xyz..., N)
 end
 
-@inline function linear3D(data, xi, yi, zi, x, y, z, N) where {T}
+@inline function linear3D(data, xi, yi, zi, x, y, z, N)
     xd, yd, zd = x - xi, y - yi, z - zi
 
     c00 = data[xi+(yi-1)*N+(zi-1)*N^2] * (1 - xd) + data[xi+(yi-1)*N+(zi-1)*N^2] * xd

diff --git a/src/Model.jl b/src/Model.jl
@@ -88,8 +88,8 @@ end
 
 function Brillouin(;
     lattice::Matrix{T},
-    atoms::AbstractVector{Int}=Vector{Int}([]),
-    positions=nothing,
+    atoms::AbstractVector{Int}=Vector{Int}([1,]),
+    positions=[zeros(size(lattice, 1)),],
     G_vector=nothing) where {T}
 
     DIM = size(lattice, 1)
@@ -161,8 +161,11 @@ function standard_brillouin(;
     tol_symmetry=PointSymmetry.SYMMETRY_TOLERANCE,
     G_vector=nothing)
 
+
     DIM = size(lattice, 1)
 
+    # @assert DIM == 3 "Only 3D lattices are supported."
+
     # Atoms and terms
     if length(atoms) != length(positions)
         error("Length of atoms and positions vectors need to agree.")
@@ -184,6 +187,7 @@ function standard_brillouin(;
     # magnetic_moments = normalize_magnetic_moment.(std_cell.magmoms)
 
     ### truncate 3D convention to DIM
+    lattice = zeros(dtype, DIM, DIM)
     lattice[1:DIM, 1:DIM] .= _lattice[1:DIM, 1:DIM]
     positions = []
     for i in eachindex(_positions)
@@ -192,8 +196,8 @@ function standard_brillouin(;
 
     ## make sure the truncation doesn't cause error
     __lattice, __positions = PointSymmetry._make3D(lattice, positions)
-    @assert __lattice ≈ _lattice
-    @assert __positions ≈ _positions
+    @assert __lattice ≈ _lattice "lattice $_lattice is truncated to $__lattice"
+    @assert __positions ≈ _positions "position $_positions is truncated to $__position"
 
     return Brillouin(;
         lattice=lattice,