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Merged
Br0kenSmi1e merged 1 commit into from
Feb 25, 2025
Merged

Simplify code #2

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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -6,3 +6,4 @@
/docs/build/

.DS_Store
.vscode/
32 changes: 6 additions & 26 deletions src/struct.jl
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@@ -1,33 +1,13 @@
struct Lattice{T}
vectors::AbstractMatrix{T}
pbc::AbstractVector{Bool}
vectors::Matrix{T}
pbc::Vector{Bool}
end

struct Ion{T}
species::String
species::Symbol
charge::Int
frac_pos::AbstractVector{T}
frac_pos::Vector{T}
end

function periodic_vectors(lattice::Lattice{T}) where T
periodic_vectors = Matrix{T}(undef, size(lattice.vectors)[1], sum(lattice.pbc))
for column in range(1, size(lattice.vectors)[2])
if lattice.pbc[column]
periodic_vectors[:, column] = lattice.vectors[:, column]
end
end
return periodic_vectors
end

function build_grid(nsize::AbstractVector{Int})
function decompose(n::Int)
remain = n
result = Vector{Int}(undef, length(nsize))
for i in range(1, length(nsize))
result[i] = remain ÷ prod(nsize[i+1:end])
remain = remain % prod(nsize[i+1:end])
end
return result
end
return [decompose(n) for n in range(0, prod(nsize) - 1)]
end
periodic_vectors(lattice::Lattice) = lattice.vectors[:, lattice.pbc]
build_grid(nsize::AbstractVector{Int}) = map(x->collect(x.I[end:-1:1] .- 1), vec(CartesianIndices(Tuple(nsize[end:-1:1]))))
12 changes: 6 additions & 6 deletions test/interaction.jl
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Expand Up @@ -7,8 +7,8 @@ using CrystalStructurePrediction
end

@testset "real_space_sum" begin
ion_a = Ion("", rand(3), 1)
ion_b = Ion("", rand(3), 2)
ion_a = Ion(:none, 1, rand(3))
ion_b = Ion(:none, 2, rand(3))
lattice = Lattice(rand(3,3), [true, true, true])
alpha = 2.0
for depth in range(0,4)
Expand All @@ -18,8 +18,8 @@ end
end

@testset "reciprocal_space_sum" begin
ion_a = Ion("", rand(3), 1)
ion_b = Ion("", rand(3), 2)
ion_a = Ion(:none, 1, rand(3))
ion_b = Ion(:none, 2, rand(3))
lattice = Lattice(rand(3,3), [true, true, true])
alpha = 2.0
for depth in range(0,4)
Expand All @@ -29,8 +29,8 @@ end
end

@testset "buckingham_sum" begin
ion_a = Ion("Sr", rand(3), 1)
ion_b = Ion("O", rand(3), 2)
ion_a = Ion(:Sr, 1, rand(3))
ion_b = Ion(:O, 2, rand(3))
lattice = Lattice(rand(3,3), [true, true, true])
for depth in range(0,4)
depth_list = [depth for _ in range(1,3)]
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