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Oep general fixes spin polarized and mixing scheme

Description

This merge request

  • fixes the spin polarized OEP routine.
  • adds a new mixing mode for the OEP (Barzilai-Borwein (BB)) Reference: T. W. Hollins, S. J. Clark, K. Refson, and N. I. Gidopoulos, !%Phys. Rev. B 85<\b>, 235126 (2012)
  • prints the convergence of the OEP potential to the static/convergence file

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 Martin Lueders

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