Nicolas Tancogne-Dejean requested to merge fix_initialization_occupations into hotfix-12.1 Sep 30, 2022

Description

Fix problems with the initialization of the eigenvalues.

For smearing functions, the values was set to zero, producing wrong occupations and Fermi energy
For semiconductor smearing, the un-calculated eigenvalues was wrongly set to zero before calling an allgatherv in the k-point parallel case, causing wrong results in parallel and breaking the compatibility with the serial case.

Normal and alternative LCAO were affected.

News snippet

Bugfixes for LCAO for metallic systems and for k-point parallelization.

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.