A General Sparse Tensor Framework for Electronic Structure Theory.
- Author(s): Manzer, Samuel;
- Epifanovsky, Evgeny;
- Krylov, Anna I;
- Head-Gordon, Martin
- et al.
Published Web Locationhttps://doi.org/10.1021/acs.jctc.6b00853
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.