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Noncollinear functionals

Nicolas Tancogne-Dejean requested to merge noncollinear_becke_roussel into main

Description

First implementation of noncollinear functionals in Octopus. This merge request also contains

  • the infrastructures for the noncollinear functionals (not libxc)
  • a noncollinear exchange MGGA, derived from the short-range behavior of the noncollinear exchange hole.
  • a noncollinear correlation MGGA, from the extansion of the Cole-Salvetti functional to the noncollinear case
  • a mixer for vtau, to improve convergence

Tests are added to check for the new functionals within generalized Kohn-Sham and Kohn-Sham using OEP.

News snippet

Initial support of noncollinear functionals.

Checklist

  • 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

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