Refinement of density and forces #881
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4 tasks
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Closed in favour of #1016 |
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DRAFT
Added postprocess/refine.jl
New functions
refine_scfres,refine_forcesandrefine_densitiesshould be the blackbox version of what described in the Practical error bounds for the forces example.MPI:
Temporarily replaced
solve_ΩplusKwithsolve_ΩplusK_split, that is MPI-compatible.TODO check that the
pre_refinementkey ofscfresis saved correctly when using MPI.