Nicolas Tancogne-Dejean requested to merge scdm_for_pzsic into main Nov 23, 2023

Description

Adding the possibility to use the SCDM method for localizing orbitals for PZ-SIC calculations.

A SCDM module is added that allows to get out a states_elec_t object containing the localized states. The SCDM method is also generalized to spinors.

A test is added to cover the new feature.

News snippet

Adding the possibility to use the SCDM method for localizing orbitals for PZ-SIC calculations.

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.