The basic matrix library (BML) for quantum chemistry

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

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

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.

Original languageEnglish
Pages (from-to)6201-6219
Number of pages19
JournalJournal of Supercomputing
Volume74
Issue number11
DOIs
StatePublished - Nov 1 2018

Funding

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. 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.

Keywords

  • Matrix formats
  • Matrix–matrix operations
  • Quantum chemistry packages

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