Skip to content

Implementation of the multisystem ground state run

Nicolas Tancogne-Dejeanrequested to merge
multisystem_electron_ground_state into main

Description

Implementation of the multisystem ground state run mode.

This introduces a new class of algorithms, the ground state algorithms, with at the moment a SCF one and a static one. At the moment only electrons support the GS algorithm and the other system have a state GS algorithm. However, it is now possible to run calculations with multiple systems, the electronic system been done with GS algorithm and the other one been done with the static propagator.

Some large refactoring was done in order to preserve backaward compatibility. The legacy and mutisystem runs produces the same outputs and results for the test periodic_systems/14-silicon_shift.

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.
Edited by Nicolas Tancogne-Dejean

Merge request reports