sphericart documentation#
sphericart is a multi-language library for the efficient calculation of
spherical harmonics and their derivatives in Cartesian coordinates.
The theory behind this efficient implementation is detailed in this paper.
The core library is implemented in C++, and provides APIs for C, Python and Pytorch, with OpenMPI parallelism. In addition, the PyTorch-based implementation provides fast spherical harmonics evaluation on GPUs using CUDA.
This documentation contains two quick guides on how to install and use the library, as well as a more comprehensive overview of the different APIs.