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Bugfix: Slater X

Nicolas Tancogne-Dejean requested to merge bugfix_slater into release-10.0

Description

Bugfix: The OEP routines should not be called if the slater potential is requested. Otherwise, both are computed.

Also, when the spin-density matrix becomes singular, the analytical expression of the Slater potential is not the same, and reduces to the diagonal term only.

News snippet

Bugfix: The OEP routines should not be called if the slater potential is requested. Otherwise, both are computed.

When the spin-density matrix becomes singular, the analytical expression of the Slater potential is not the same, and reduces to the diagonal term only.

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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