Noncollinear functionals
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