Rewrites the Hartree contribution to the stress
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
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I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.