Skip to content

Missing force term from SCF

Nicolas Tancogne-Dejeanrequested to merge
missing_scf_force into develop

Description

Implementation of the force term described in Chan et al., Phys. Rev. B 47, 4771 (1993). The convergence of the forces is well accelerated, see attached picture. This is done using the input from the test suite for the forces in periodic systems.Forces.pdf

News snippet

Adding a missing contribution from forces, see Phys. Rev. B 47, 4771 (1993).

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 Henri Menke

Merge request reports