DBCSR: A blocked sparse tensor algebra library

Abstract

Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplications in linear-scaling Kohn-Sham calculations or the efficient determination of the exact exchange energy. When going beyond mean field approaches, e.g. for Moller-Plesset perturbation theory, RPA and Coupled-Cluster methods, or the GW methods, it becomes necessary to manipulate higher-order sparse tensors. Very similar problems are also encountered in other domains, like signal processing, data mining, computer vision, and machine learning. With the idea that the most of the tensor operations can be mapped to matrices, we have implemented sparse tensor algebra functionalities in the frames of the sparse matrix linear algebra library DBCSR (Distributed Block Compressed Sparse Row). DBCSR has been specifically designed to efficiently perform blocked-sparse matrix operations, so it becomes natural to extend its functionality to include tensor operations. We describe the newly developed tensor interface and algorithms. In particular, we introduce the tensor contraction based on a fast rectangular sparse matrix multiplication algorithm.