title: A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches.
abstract: We present a symbolic manipulation algorithm for the efficient automated implementation of rigorously spin-free coupled cluster (CC) theories based on a unitary group parametrization. Due to the lack of antisymmetry of the unitary group generators under index permutations, all quantities involved in the equations are expressed in terms of non-antisymmetric tensors. Given two tensors, all possible contractions are first generated by applying Wick's theorem. Each term is then put down in the form of a non-antisymmetric Goldstone diagram by assigning its contraction topology. The subsequent simplification of the equations by summing up equivalent terms and their factorization by identifying common intermediates is performed via comparison of these contraction topologies. The definition of the contraction topology is completely general for non-antisymmetric Goldstone diagrams, which enables our algorithm to deal with noncommuting excitations in the cluster operator that arises in the unitary group based CC formulation for open-shell systems. The resulting equations are implemented in a new code, in which tensor contractions are performed by successive application of matrix-matrix multiplications. Implementation of the unitary group adapted CC equations for closed-shell systems and for the simplest open-shell case, i.e., doublets, is discussed, and representative calculations are presented in order to assess the efficiency of the generated codes.
authors.affiliation: Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany.
authors.forename: Dipayan
authors.initials: D
authors.lastname: Datta
authors.affiliation: Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany.
authors.forename: Jürgen
authors.initials: J
authors.lastname: Gauss