Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 11, Pages 842-853Publisher
WILEY
DOI: 10.1002/jcc.24713
Keywords
coupled-cluster; equation-of-motion coupled-cluster; GPGPU; tensor computations; many-body theories; electronic structure
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Funding
- U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program
- U.S. Air Force of Scientific Research (AFOSR) [FA9550-16-1-0051]
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A new hardware-agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand-alone open-source code libxm. This code is also integrated with general tensor library libtensor and with the Q-Chem quantum-chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block-tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)-enabled calculations without modifications of higher-level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all-electron coupled-cluster and equation-of-motion coupled-cluster calculations with single and double substitutions (CCSD and EOM-CCSD) with over 1000 basis functions on a single quad-GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O(N-6), irrespective of the data size on disk. (C) 2017 Wiley Periodicals, Inc.
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