Fixes SIC correction and frozen orbitals
Description
Fixes SIC correction and frozen orbitals.
In the case of Amaldi SIC and PZ SIC, the code is now stoped as the results would be inconsistent.
For ADSIC, the code was also wrong as the occupations cannot be used to know the integral of the density in each spin channel, as this ignores the frozen-density part. This is now fixed by computing on the fly the integral of the density used for ADSIC in case of frozen orbitals.
The comparison of the ionization of a water molecule under intense field can be found in the attached pdf, showing that the fix now produces a correct result Freeze_orbital_fix.pdf
Thanks to Ofer Neufeuld for reporting this bug.
Closes #971 .
News snippet
Fixes SIC correction and frozen orbitals.
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.