Refactoring of the SIC code:

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.

changed milestone to %13.0

added Bugfix Refactoring labels

added 1 commit

• 6d672ecd - Refactoring of the SIC code:

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added 1 commit

• 94b1e3c4 - Update reference values.

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• 28a0f52b - Update reference values.

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requested review from @martin.lueders

added 1 commit

• 2535a3cd - Update reference values.

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resolved all threads

approved this merge request

enabled an automatic merge when the pipeline for 2535a3cd succeeds

merged

mentioned in commit 3ffa4996

mentioned in issue #555 (closed)

mentioned in issue #455 (closed)

mentioned in issue #458 (closed)