Add hamiltonian_with_total_potential function #267
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mfherbst
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Jun 23, 2020
src/terms/Hamiltonian.jl
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| @assert Hk.basis.model.spin_polarization in (:none, :spinless) | ||
| operators = [op for op in Hk.operators if !(op isa RealSpaceMultiplication)] | ||
| push!(operators, RealSpaceMultiplication(Hk.basis, Hk.kpoint, V)) | ||
| HamiltonianBlock(Hk.basis, Hk.kpoint, operators, operators, Hk.scratch) |
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This skips doing the optimisation of operators. Are you sure this is a good idea?
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Also why not make this a constructor?
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It doesn't in this case, but I agree let's go through the constructor
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It's pretty specific, I don't know if it should be a constructor
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Well we still went for a constructor in this case:
https://github.com/JuliaMolSim/DFTK.jl/blob/master/src/PlaneWaveBasis.jl#L371
which is pretty specific as well. I'm not saying constructor is the right way to go, but would not be the first specific constructor.
mfherbst
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