期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3467878
关键词
coupled cluster calculations; matrix multiplication; tensors
资金
- Deutsche Forschungsgemeinschaft [HA 5116/1-1, HA 5116/3-1, SPP 1145]
In this paper, we present an efficient implementation of general tensor contractions, which is part of a new coupled-cluster program. The tensor contractions, used to evaluate the residuals in each coupled-cluster iteration are particularly important for the performance of the program. We developed a generic procedure, which carries out contractions of two tensors irrespective of their explicit structure. It can handle coupled-cluster-type expressions of arbitrary excitation level. To make the contraction efficient without loosing flexibility, we use a three-step procedure. First, the data contained in the tensors are rearranged into matrices, then a matrix-matrix multiplication is performed, and finally the result is backtransformed to a tensor. The current implementation is significantly more efficient than previous ones capable of treating arbitrary high excitations. (C) 2010 American Institute of Physics. [doi:10.1063/1.3467878]
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