Fix ForwardDiff for lattice strain DFPT response #1054
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mfherbst
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Feb 5, 2025
src/terms/Hamiltonian.jl
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| # need `deepcopy` here to copy the elements of the array of arrays ψ (not just pointers) | ||
| Base.:*(H::Hamiltonian, ψ) = mul!(deepcopy(ψ), H, ψ) | ||
| function Base.:*(H::Hamiltonian, ψ) | ||
| result = ψ * one(eltype(H.basis)) # Includes type promotion |
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This is not the same thing as a deepcopy, be careful !
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This is allocating new memory recursively since the multiplication-by-scalar is broadcasted automatically for abstract arrays. I now expanded the comment to clarify the intent of allocation.
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Just for my edification, what was wrong with the deepcopy?
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The deepcopy was missing a type promotion to be able to hold the result, for the case when the Hamiltonian contains Duals but psi is Float64
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I'm opening this as an ongoing draft to fix ForwardDiff derivatives for strain (lattice distortion), which were not giving correct results yet.
TODO list:
(i.e. scaling
lattice(x::Real) = (1 + x) * lattice)(i.e.
dir = randn(3,3); lattice(x::Real) = lattice + x * dir)