Implementation of the real-space electrostatic sum outlined in Pickard, Phys. Rev. Mat. 2, 013806, 2018. Includes force and stress routines.
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;
- a test set for the energy, force, and stress routines.
To build and test:
git clone https://github.com/wcwitt/real-space-electrostatic-sum
cd real-space-electrostatic-sum
mkdir build
cd build
cmake ..
make
cd ..
python test/test.py