Update constructor for positions and lattice in Model and basis #675
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| Creates a new basis, identical to `basis`, but different `lattice` or `positions`. | ||
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| function PlaneWaveBasis(basis::PlaneWaveBasis, lattice::AbstractMatrix, |
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How about just PlaneWaveBasis(basis, model)?
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Hmm. Not so sure. My idea was to have a way to update position and lattice really from a high level with one function and exactly not needing to go through the separate construction of model and basis "by hand".
| basis.Ecut, basis.fft_size, basis.variational, | ||
| basis.kcoords_global, basis.kweights_global, | ||
| basis.kgrid, basis.kshift, basis.symmetries_respect_rgrid, | ||
| basis.comm_kpts) |
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Hm this can have unintended consequences, ie the model can change symmetries, lattice leading to different fft_size, etc...
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There are two possible intended behaviors here: either keep the basis as much the same as possible, or keep it as close to a new basis as possible. This sort of does neither. Not sure what to do here.
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I think it should be as close to the new basis as possible, i.e. it should be a new consistent basis with the new structure. So yes, I think this should change the FFT size if needed. I did not think about that.
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Then I'm not sure this can be done sensibly, because we have different ways of constructing a pwbasis. I think we should move towards encapsulating the kpoint grid (and possibly the G grid ?) better,and then have a unique pwbasis(::Model, ::Kgrid) constructor, which would then make what you want to do here more straightforward.
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By Kgrid I mean the specification (uniform/custom/symmetrized/shifted/..., with symmetries or not, not the actual instantiation) of the kgrid. Same for the G grid (fft_size, variational, )
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