libtensor

Tensor algebra library for computational chemistry.

Authors: E. Epifanovsky, M. Wormit, A. Dreuw, and A.I. Krylov with portions by I. Kaliman, D. Zuev, K. Khistyaev.

The library is a set of performance linear tensor algebra routines for large tensors found in post-Hartree-Fock methods. The routines are able to dynamically balance the use of physical memory (RAM) and disk and perform computations on multiple CPUs or CPU cores in a shared-memory environment.

Uses

The tensor library powers the implementation of algebraic diagrammatic construction (ADC) methods as well as coupled clusters (CC) and equation-of-motion (EOM) methods in Q-Chem 4 software package.

  • libcc/ccman2: suite of methods based on CC and EOM theories (E. Epifanovsky, T. Kus, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, A.I. Krylov).
  • adcman: suite of methods based on ADC theory (M. Wormit, A. Dreuw).
The library is described in the following publication: E. Epifanovsky, M. Wormit, T. Kus, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw, and A.I. Krylov, New Implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations, J. Comp. Chem., 34, 2293 (2013).

License agreement

Permission is hereby granted, free of charge, to any person or organization obtaining a copy of the software and accompanying documentation covered by this license (the "Software") to use, reproduce, display, distribute, execute, and transmit the Software, and to prepare derivative works of the Software, and to permit third-parties to whom the Software is furnished to do so, all subject to the following:

The copyright notices in the Software and this entire statement, including the above license grant, this restriction and the following disclaimer, must be included in all copies of the Software, in whole or in part, and all derivative works of the Software, unless such copies or derivative works are solely in the form of machine-executable object code generated by a source language processor.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

Download

libtensor source code (latest stable version, released 05/28/2013)

To acknowledge libtensor, use the following citations:

E. Epifanovsky, M. Wormit, T. Kuś, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw, and A.I. Krylov, New implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations, J. Comp. Chem. 34, 2293 (2013).

E. Epifanovsky, M. Wormit, T. Kuś, A. Landau, D. Zuev, K. Khistyaev, I. Kaliman, P. Manohar, A. Dreuw, and A.I. Krylov, libtensor, http://iopenshell.usc.edu/downloads/tensor

If you have any questions, please email Evgeny Epifanovsky (epifanov@usc.edu).