sirius-quantum-chemistry

Domain specific library for electronic structure calculations

SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is written in C++14 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.