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[WIP] Forwarddiff dipole moment example #520

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merged 12 commits into from
Oct 7, 2021

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@niklasschmitz niklasschmitz commented Aug 23, 2021

This draft PR contains a rough example of calculating a dipole moment via ForwardDiff. As an example of forward-mode implicit differentiation beyond Hellmann-Feynman, it builds upon our previous ForwardDiff rules (#476) and externally adds a (currently quite hacky) dual-number version of self_consistent_field. This also re-uses the compute_δρ and solve_ΩplusK from #433 by @gkemlin .

@niklasschmitz niklasschmitz marked this pull request as draft August 23, 2021 14:22
@niklasschmitz niklasschmitz marked this pull request as ready for review October 7, 2021 12:41
@mfherbst mfherbst enabled auto-merge (squash) October 7, 2021 12:42
@mfherbst mfherbst disabled auto-merge October 7, 2021 12:56
@mfherbst mfherbst merged commit 2b02cf4 into JuliaMolSim:master Oct 7, 2021
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