Projected density of states #951
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Thanks, looks good! Can you add a test for it? And did you test it with dissociated silicon? |
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No problem. Is there a test file for dos or ldos? Then I write the test file with the same format. |
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No there's no test right now - it's only covered in chi0.jl. Can you add a new test, dos.jl which tests the DOS, LDOS and PDOS ? |
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fix the projected dos bug |
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Nice! Can you add an example to examples/, in the same format as the others? |
No problem! |
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Thanks very much. Here are some comments.
We also found with @tyjerome that there are indeed additional normalisation issues in the projectors, so they need orthonormalisation before they are fully "correct". For the plots it should not matter as the accuracy we found is 1e-2, but just a note.
| @@ -108,4 +108,98 @@ function plot_dos(basis, eigenvalues; εF=nothing, unit=u"hartree", | |||
| end | |||
| plot_dos(scfres; kwargs...) = plot_dos(scfres.basis, scfres.eigenvalues; scfres.εF, kwargs...) | |||
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| function plot_ldos(basis, eigenvalues, ψ; εF=nothing, unit=u"hartree", | |||
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Is this plot easy to read. I mean it is a 3D thing mapped onto a single axis, indexed in the real-space grid, right ? Would a heatmap or something like this not be better ?
ext/DFTKPlotsExt.jl
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| end | ||
| plot_ldos(scfres; kwargs...) = plot_ldos(scfres.basis, scfres.eigenvalues, scfres.ψ; scfres.εF, kwargs...) | ||
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| function plot_pdos(p, i::Integer, l::Integer, iatom::Integer, basis, eigenvalues, ψ; εF=nothing, unit=u"hartree", |
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To me i l and iatom live in the same category as εF. Maybe make them kwargs ? For sure in the ordering they should come ofter the basis / eigenvalues and \psi.
ext/DFTKPlotsExt.jl
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| temperature=basis.model.temperature, | ||
| smearing=basis.model.smearing, | ||
| εrange=default_band_εrange(eigenvalues; εF), n_points=1000, kwargs...) |
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can you indent this more to make it clearer that it's a continuation of the kwargs ?
ext/DFTKPlotsExt.jl
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| if l == 0 | ||
| return [" "] | ||
| elseif l == 1 | ||
| return ["y","z","x"] |
ext/DFTKPlotsExt.jl
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| p | ||
| end | ||
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| function plot_pdos(i::Integer, l::Integer, iatom::Integer, scfres; kwargs...) |
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see my previous comment on argument ordering. The scfres should be the first.
src/postprocess/dos.jl
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| function compute_pdos(ε, i::Integer, l::Integer, | ||
| iatom::Integer, basis, eigenvalues, ψ; kwargs...) | ||
| compute_pdos(ε, basis, eigenvalues, ψ, i, l, basis.model.atoms[iatom].psp, basis.model.positions[iatom]; kwargs...) | ||
| end | ||
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| function compute_pdos(i::Integer, l::Integer, iatom::Integer, scfres::NamedTuple; | ||
| ε=scfres.εF, kwargs...) | ||
| scfres = unfold_bz(scfres) | ||
| compute_pdos(ε, i, l, iatom, scfres.basis, scfres.eigenvalues, scfres.ψ; kwargs...) | ||
| end |
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see previous comments on formatting and argument ordering
src/postprocess/dos.jl
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| pdos = map(x->zeros(typeof(ε[1]),length(ε), 2l + 1), 1:basis.model.n_spin_components) | ||
| for j = 1 : 2l+1 | ||
| projs_lj = [projsk[:,j] for projsk in projs] | ||
| for (i,εi) in enumerate(ε) | ||
| pdos_ij = compute_pdos(εi, basis, eigenvalues, projs_lj; kwargs...) | ||
| for n_spin = 1 : basis.model.n_spin_components | ||
| pdos[n_spin][i,j] = pdos_ij[n_spin] | ||
| end | ||
| end | ||
| end |
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After discussion with @xuequan818 : she'll implement a |
| @@ -0,0 +1,32 @@ | |||
| # # Densities of states (DOS) | |||
| # In this example, we'll plot the DOS, local DOS, and projected DOS of Silicon. | |||
| # DOS computation only supports finite temperature. | |||
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You should run the SCF computation at zero temperature but the DOSes at finite temperature. Also be careful that the computation time is not too large (haven't checked)
src/postprocess/dos.jl
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| end | ||
| D | ||
| end | ||
| function compute_pdos(ε, basis, eigenvalues, ψ, iatom::Integer; kwargs...) |
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Pretty confusing to have all these functions, why not have just this one and the one below?
src/postprocess/dos.jl
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| for (i, ix) in enumerate(ε) | ||
| Dx = compute_pdos(ix, basis, eigenvalues, projs; kwargs...) | ||
| for σ = 1 : basis.model.n_spin_components | ||
| D[i+(σ-1)*length(ε), :] = Dx[σ, :] |
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Didn't we say you'd just sum these? Ie D[i,:] += Dx[sigma, :]? Also use views for this
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Yes, I don't consider the spin for ldos. But I see that dos is differentiated by spin, and we plot dos and pdos on a single picture, so I keep spin for the pdos. Should I also sum spin for pdos?
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Sure, whatever is the simplest
src/terms/nonlocal.jl
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| """ | ||
| function build_form_factors(psp, G_plus_k::AbstractVector{Vec3{TT}}) where {TT} | ||
| abstract type AtomicFunction end |
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This is very complicated and not very flexible if we want to add a new type of thing to compute. Just take as input a function, ie atomic_centered_function_form_factors(fun, Gplusk, lmax, n_funs_per_l)
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