Ewald

[rubengerritsen]

This is the basis for the ewald implementation. There are still some things to do:

• The final energy evaluation is still wrong:
  • For the k-space part it is simply not implemented,
  • For the real-space part it results in NaN at the moment.
• Unit tests are still missing
• The parallelization is tricky, parts were parallelized at some point, but with unpredictable results as a consequence.

The plan is to add unit tests until everything is covered. I also expect that creating the unit tests will help to resolve the energy evaluation issues that are there currently.

[JensWehner]

@rubengerritsen do you want a review already?

[rubengerritsen]

No, a bit to early, let me fix the unit tests and energy evaluation first, then I will press the button for a review. I just made this because I promised to move it from my fork to here last week.

[junghans]

Replaced by https://github.com/votca/votca/pull/847