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Method to create supercell #2

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Oct 19, 2022
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Method to create supercell #2

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1 change: 1 addition & 0 deletions src/DFTK.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -61,6 +61,7 @@ export irfft
export ifft!
export fft
export fft!
export create_supercell
export cell_to_supercell
include("Smearing.jl")
include("Model.jl")
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42 changes: 26 additions & 16 deletions src/supercell.jl
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@@ -1,3 +1,24 @@
"""
Construct a supercell of size `supercell_size` from a unit cell described by its `lattice`,
`atoms` and their `positions`.
"""
function create_supercell(lattice, atoms, positions, supercell_size)
lattice_supercell = reduce(hcat, supercell_size .* eachcol(lattice))

# Compute atoms reduced coordinates in the supercell
atoms_supercell = eltype(atoms)[]
positions_supercell = eltype(positions)[]
nx, ny, nz = supercell_size

for (atom, position) in zip(atoms, positions)
append!(positions_supercell, [(position .+ [i;j;k]) ./ [nx, ny, nz]
for i in 0:nx-1, j in 0:ny-1, k in 0:nz-1])
append!(atoms_supercell, vcat([atom for _ in 1:nx*ny*nz]...))
end

(; lattice=lattice_supercell, atoms=atoms_supercell, positions=positions_supercell)
end

@doc raw"""
Construct a plane-wave basis whose unit cell is the supercell associated to
an input basis ``kgrid``. All other parameters are modified so that the respective physical
Expand All @@ -8,24 +29,13 @@ function cell_to_supercell(basis::PlaneWaveBasis)
model = basis.model

# Compute supercell model and basis parameters
supercell_size = Int64.(basis.kgrid) # Renaming for clarity
lattice_supercell = reduce(hcat, supercell_size .* eachcol(model.lattice))
fft_size_supercell = basis.fft_size .* supercell_size

# Compute atoms reduced coordinates in the supercell
atoms_supercell = eltype(model.atoms)[]
positions_supercell = eltype(model.positions)[]
nx, ny, nz = supercell_size

for (atom, position) in zip(model.atoms, model.positions)
append!(positions_supercell, [(position .+ [i;j;k]) ./ [nx, ny, nz]
for i in 0:nx-1, j in 0:ny-1, k in 0:nz-1])
append!(atoms_supercell, vcat([atom for _ in 1:nx*ny*nz]...))
end
supercell_size = Int64.(basis.kgrid) # Renaming for clarity
supercell = create_supercell(model.lattice, model.atoms, model.positions, supercell_size)
supercell_fft_size = basis.fft_size .* supercell_size
# Assemble new model and new basis
model_supercell = Model(lattice_supercell, atoms_supercell, positions_supercell;
model_supercell = Model(supercell.lattice, supercell.atoms, supercell.positions;
terms=model.term_types, symmetries=false)
PlaneWaveBasis(model_supercell, basis.Ecut, fft_size_supercell,
PlaneWaveBasis(model_supercell, basis.Ecut, supercell_fft_size,
basis.variational,
[zeros(Float64, 3)], # kcoords
[one(Float64)], # kweights
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