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Medientyp:
E-Artikel
Titel:
An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster
Beteiligte:
Hanrath, Michael;
Engels-Putzka, Anna
Erschienen:
AIP Publishing, 2010
Erschienen in:
The Journal of Chemical Physics, 133 (2010) 6
Sprache:
Englisch
DOI:
10.1063/1.3467878
ISSN:
0021-9606;
1089-7690
Entstehung:
Anmerkungen:
Beschreibung:
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.