Skip to content

Optimized commutator

Nicolas Tancogne-Dejean requested to merge optimize_commutator into develop

Description

Optimize the batchified calculation of the commutator. Tests on GaAs, for which the commutator cost was larger than the Laplacian, show a improvement by a factor larger than two.

News snippet

Optimize the batchified calculation of the commutator.

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