Skip to content

LCAO and OEP

Nicolas Tancogne-Dejean requested to merge lcao_orbital_dependent_functional into develop

Description

The orbital dependent potential should not be computed from the LCAO states, as they are only defined up to the cutoff radius, which leads to severe problem for OEP EXX on atoms.

News snippet

The orbital dependent potential should not be computed from the LCAO states, as they are only defined up to the cutoff radius, which leads to severe problem for OEP EXX on atoms.

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.

Merge request reports