A general sparse tensor framework for electronic structure theory

S. Manzer, E. Epifanovsky, A.I. Krylov, and M. Head-Gordon
J. Chem. Theo. Comp. 13, 1108 – 1116 (2017)

Linear-scaling algorithms must be developed in order to extend the domain of applicability of electronic structure theory to molecules of any desired size. However, the increasing complexity of modern linear-scaling methods makes code development and maintenance a significant challenge. A major contributor to this difficulty is the lack of robust software abstractions for handling block-sparse tensor operations. We therefore report the development of a highly efficient symbolic block-sparse tensor library in order to provide access to high-level software constructs to treat such problems. Our implementation supports arbitrary multi- dimensional sparsity in all input and output tensors. We avoid cumbersome machine-generated code by implementing all functionality as a high-level symbolic C++ language library and demonstrate that our implementation attains very high performance for linear-scaling sparse tensor contractions.

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