Tutorial on Kohn-Sham inversion and fixes
Description
Tutorial on Kohn-Sham inversion and fixes.
This also revisit the two-particle part of the Kohn-Sham inversion. In particular, in the 1D case, the computation of the Laplacian is replaced by the evaluation of the second derivatives using splines, with a staggered grid in order to force interpolation. This allows for reducing the threshold of what is a small density to a much lower value of 5e-12 with almost no numerical noise.
Closes #924 (closed)
News snippet
Tutorial and improvements on Kohn-Sham inversion in the two-particle case.
Checklist
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I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean