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New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations
Author(s) -
Epifanovsky Evgeny,
Wormit Michael,
Kuś Tomasz,
Landau Arie,
Zuev Dmitry,
Khistyaev Kirill,
Manohar Prashant,
Kaliman Ilya,
Dreuw Andreas,
Krylov Anna I.
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23377
Subject(s) - tensor (intrinsic definition) , homogeneous space , computer science , symmetry (geometry) , point group , computational science , algebra over a field , theoretical computer science , mathematics , pure mathematics , geometry
This article presents an open‐source object‐oriented C++ library of classes and routines to perform tensor algebra. The primary purpose of the library is to enable post‐Hartree–Fock electronic structure methods; however, the code is general enough to be applicable in other areas of physical and computational sciences. The library supports tensors of arbitrary order (dimensionality), size, and symmetry. Implemented data structures and algorithms operate on large tensors by splitting them into smaller blocks, storing them both in core memory and in files on disk, and applying divide‐and‐conquer‐type parallel algorithms to perform tensor algebra. The library offers a set of general tensor symmetry algorithms and a full implementation of tensor symmetries typically found in electronic structure theory: permutational, spin, and molecular point group symmetry. The Q‐Chem electronic structure software uses this library to drive coupled‐cluster, equation‐of‐motion, and algebraic‐diagrammatic construction methods. © 2013 Wiley Periodicals, Inc.