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Refactoring of the SIC code:

Merged Nicolas Tancogne-Dejean requested to merge reorganize_sic into main

Description

Refactoring of the SIC code:

  • The ADSIC is now properly computed for the unpolarized case and now also computes the energy.
  • The polarized and unpolarized cases are now giving exaclty the same result for close-shell systems.
  • A test is added for this.

News snippet

Bugfix for ADSIC in the unpolarized case. ADSIC now properly computes the energy.

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.

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