Skip to content

Fix species index for ACBN0 functional

Nicolas Tancogne-Dejean requested to merge fix_spec_index into hotfix-11.3

Description

Fixes a problem that could occur with the ACBN0 functional when defining species like Ni1 and Ni2 to describe the same atoms with different magnetic moment. This changes allows for preserving the behavior of the functional in this case, compared to the case with only Ni as species.

News snippet

Fixes a problem that could occur with the ACBN0 functional when defining species like Ni1 and Ni2 to describe the same atoms with different magnetic moment.

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