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The basic matrix library (BML) for quantum chemistry

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Abstract

The basic matrix library package (BML) provides a common application programming interface (API) for linear algebra and matrix functions in C and Fortran for quantum chemistry codes. The BML API is matrix format independent. Currently the dense, compressed sparse row, and ELLPACK-R sparse matrix data types are available, each with different implementations. We show how the second-order spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tight-binding Hamiltonian can be successfully implemented with the aid of this library.

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Acknowledgements

This article was approved for unlimited release with the following LA-UR number: ’LA-UR-17-29481’. This library was developed using funding from: (1) Basic Energy Sciences (LANL2014E8AN) and the Laboratory Directed Research and Development Program of Los Alamos National Laboratory. To tests these developments we used resources provided by the Los Alamos National Laboratory Institutional Computing Program, which is supported by the U.S. Department of Energy National Nuclear Security Administration. (2) Exascale Computing Project (17-SC-20-SC), a collaborative effort of two U.S. Department of Energy organizations (Office of Science and the National Nuclear Security Administration) responsible for the planning and preparation of a capable exascale ecosystem, including software, applications, hardware, advanced system engineering, and early testbed platforms, in support of the nation’s exascale computing imperative. First and second authors have equally contributed to the manuscript.

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Authors and Affiliations

  1. Computer, Computational and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Nicolas Bock, Susan M. Mniszewski & Jamaludin Mohd-Yusof

  2. SUSE Linux GmbH, Maxfeldstr. 5, 90409, Nurnberg, Germany

    Nicolas Bock

  3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Christian F. A. Negre, Timothy C. Germann & Anders M. N. Niklasson

  4. Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359, Bremen, Germany

    Bálint Aradi

  5. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37830, USA

    Jean-Luc Fattebert

  6. Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA, 94551, USA

    Daniel Osei-Kuffuor

Authors
  1. Nicolas Bock
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  2. Christian F. A. Negre
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  8. Timothy C. Germann
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  9. Anders M. N. Niklasson
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Corresponding author

Correspondence to Christian F. A. Negre.

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Library title

Basic Matrix Library (BML).

Library URL

https://zenodo.org/badge/latestdoi/20454/qmmd/bml.

Licensing provisions

BSD 3-clause.

Programming language

Fortran 90 and C.

Compilers

GNU and INTEL FORTRAN compilers.

Operating system

Unix/Linux.

Parallelization

Support for OpenMP and MPI.

External libraries

LAPACK and BLAS libraries.

Configuration and building

CMAKE for building, testing and packaging.

Purpose of the library

Matrix operations in several different formats handled through a common API.

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Bock, N., Negre, C.F.A., Mniszewski, S.M. et al. The basic matrix library (BML) for quantum chemistry. J Supercomput 74, 6201–6219 (2018). https://doi.org/10.1007/s11227-018-2533-0

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  • DOI: https://doi.org/10.1007/s11227-018-2533-0

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