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Remove save_ldos (since broken)
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mfherbst committed Feb 1, 2021
1 parent 101c9ca commit 4853570
Showing 1 changed file with 1 addition and 9 deletions.
10 changes: 1 addition & 9 deletions src/external/vtkio.jl
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,6 @@ The function takes in the VTK filename and the scfres structure and stores into
Parameters
- `save_ψ`: Store the orbitals or not. By default they are not stored.
- `save_ldos`: Store the LDOS or not. By default the LDOS is computed and stored.
Grid Values:
- ``\rho`` -> Density in real space
Expand All @@ -19,7 +18,7 @@ MetaData:
- energies, eigenvalues, Fermi level and occupations.
"""
function save_scfres_master(filename::AbstractString, scfres::NamedTuple, ::Val{:vts};
save_ψ=false, save_ldos=true, extra_data=Dict{String,Any}())
save_ψ=false, extra_data=Dict{String,Any}())
!mpi_master() && error(
"This function should only be called on MPI master after the k-point data has " *
"been gathered with `gather_kpts`."
Expand Down Expand Up @@ -68,12 +67,5 @@ function save_scfres_master(filename::AbstractString, scfres::NamedTuple, ::Val{
vtkfile[key] = value
end

if scfres.basis.model.temperature > 0 && save_ldos
for σ in 1:scfres.basis.model.n_spin_components
ldos = compute_ldos(scfres.εF, scfres.ham.basis, scfres.eigenvalues,
scfres.ψ, spins=[σ])
vtkfile["LDOS_spin"] = ldos
end
end
only(vtk_save(vtkfile))
end

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