The basic matrix library (BML) for quantum chemistry

Bock, Nicolas; Negre, Christian F.  A.; Mniszewski, Susan M.; Mohd-Yusof, Jamaludin; Aradi, Bálint; Fattebert, Jean-Luc; Osei-Kuffuor, Daniel; Germann, Timothy C.; Niklasson, Anders M.  N.

doi:10.1007/s11227-018-2533-0

Title: The basic matrix library (BML) for quantum chemistry

Journal Article · Fri Aug 17 00:00:00 EDT 2018 · Journal of Supercomputing

DOI:https://doi.org/10.1007/s11227-018-2533-0· OSTI ID:1470853

Bock, Nicolas ^[1];

^[2];

^[2]; Aradi, Bálint ^[3]; Fattebert, Jean-Luc ^[4]; Osei-Kuffuor, Daniel ^[5]; Germann, Timothy C. ^[2];

^[2]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States); SUSE Linux GmbH, Nurnberg (Germany)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Bremen (Germany)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC52-07NA27344; 89233218CNA000001

OSTI ID:: 1470853

Alternate ID(s):: OSTI ID: 1489947; OSTI ID: 1819031

Report Number(s):: LA-UR-17-29481; LLNL-JRNL-823445

Journal Information:: Journal of Supercomputing, Vol. 74, Issue 11; ISSN 0920-8542

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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