Rewrite Wannier interface #854
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Oh it miserably failed since my packages are not registered yet, it's ongoing qiaojunfeng/WannierIO.jl#1 |
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Oh wow that's awesome, thanks so much for doing this! Give me a couple days and I'll review. In the meantime @LaurentVidal95 can you maybe take a look? |
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Super nice ! I'll give it a look tomorrow with pleasure 👍 |
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Very nice. Thanks for the PR @qiaojunfeng. I'll make a pass as well within the next few days. |
| # | ||
| # DFTK features an interface with the program |
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To avoid code duplication here, can't we just merge it with the wannier90 example? In fact I would even suggest to make this the main example and then just add a small section, that show how one could do the same thing with wannier90, but explaining the details a second time.
| exclude_bands = DFTK._default_exclude_bands(scfres) | ||
| basis, ψ, eigenvalues = DFTK.unfold_scfres_wannier(scfres, exclude_bands) |
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No need to give the argument if it's the default parameter I would say. That's why we have these default_ functions in the code. Also we usually don't prefix them _default_, but just default_
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(BTW I'm reading this top to bottom, so some of my comments might better apply to the wannierio.jl files)
| μ, σ = 0.0, 0.01 | ||
| f = DFTK.scdm_f_erfc(basis, eigenvalues, μ, σ) |
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If you make \mu and \sigma kwargs, then this is obvious without the extra line assigning \mu and sigma
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We should bikeshed these names ... scdm_f_erfc is quite cryptic to someone who does not already know wannier90.
| n_wann = 5 | ||
| A = DFTK.compute_amn_scdm(basis, ψ, n_wann, f) |
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also better spell it out n_wannier
| fileprefix="wannier/graphene", | ||
| n_wann, | ||
| A, | ||
| dis_froz_max=0.1, |
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I guess you use these cryptic keyword arguments for compatability with wannier90, but I'm really not a fan of this. Can we not avoid that somehow and give it more descriptive names?
If not: at least add a comment here.
| - `α`: diffusivity, ``\frac{Z}/{a}`` where ``Z`` is the atomic number and | ||
| ``a`` is the Bohr radius. | ||
| """ | ||
| function radial_hydrogenic(r::AbstractVector{T}, n::Integer, α::Real=1.0) where {T<:Real} |
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these hydrogenic things should live in common or maybe even in pspio. They sound like the could be useful for other things, too.
src/external/wannierio.jl
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| for (ik, εk) in enumerate(eigs) | ||
| for (n, εnk) in enumerate(εk) | ||
| E[n, ik] = auconvert(Unitful.eV, εnk).val |
| function unfold_scfres_wannier( | ||
| scfres::NamedTuple, | ||
| exclude_bands::Union{AbstractArray{<:Integer},Nothing}=nothing, | ||
| ) |
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@LaurentVidal95 Didn't you write a function at some point that does more or less this?
| In principle, one should use better initial guesses, e.g., | ||
| [`guess_amn_hydrogenic`](@ref), [`guess_amn_psp`](@ref). | ||
| """ | ||
| function save_wannier( |
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Is there a way to run Wannier.jl without saving these?
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Also I don't like this monolithic function. I think it's much better to have individual functions to write these files (e.g. by providing DFTK-specific methods to WannierIO.write_amn etc.) and then the user just has to call them in the right order and supplying the right guess methods etc.
| function _default_exclude_bands(scfres::NamedTuple) | ||
| n_bands = length(scfres.eigenvalues[1]) | ||
| exclude_bands = (scfres.n_bands_converge+1):n_bands | ||
| exclude_bands | ||
| end |
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Thanks for the pass @mfherbst , I'll take the next one! |
Finally, it's here! 🚀
Now I have finished the rewriting of Wannier function interface, including
wannier90_jllexample, added an example of usingWannier.jlto construct Wannier functionsPspUpfsince it contains thepswfcsfield:collinearcalculationStill have to add some more tests, but maybe now we can discuss the file/function namings, design, etc.