Nicolas Tancogne-Dejean requested to merge fix_hybrid_isolated into main Apr 24, 2023

Description

Fixes hybrid functionals for isolated systems :

Using FFTs, the Coulomb kernel was never initialized for range separated hybrids in the case of isolated systems. This commit fixes this problem.

It also avoids the re-evaluation of the kernel by turning it into a save argument.

News snippet

Fix for range-separated hybrid functionals for isolated systems

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.