Bugfix: Slater X
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
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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 Martin Lueders