Implementation of the real-space electrostatic sum outlined in Pickard, Phys. Rev. Mat. 2, 013806, 2018.
Potentially faster than the ubiquitous Ewald sum found in many electronic structure codes and elsewhere.
Repository contains:
- a Fortran module with the main routines;
- a C-style interface;
- a Python wrapper built with ctypes;
- a Jupyter notebook with examples and benchmarking.
Forces and stresses not yet implemented.