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Sirius

Jul 20, 2023

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.

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