Skip to content

Rewrites the Hartree contribution to the stress

Nicolas Tancogne-Dejean requested to merge stress_from_hartree into main

Description

The prior version was working in Fourier space and was not correct in serveral cases. The new version is much faster, does not rely on global arrays, works equally on GPUs and CPUs, and covers the following cases that were not correct before:

  • nonlinear core correction from the pseudopotential
  • frozen orbitals
  • Amaldi SIC

Closes #667 (closed)

News snippet

Improves the calculation of the Hartree contribution to the stress tensor.

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