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

Journal Article · · Journal of Supercomputing
 [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2];  [3];  [4];  [5];  [2]; ORCiD logo [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); SUSE Linux GmbH, Nurnberg (Germany)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Univ. of Bremen (Germany)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725; AC52-07NA27344
OSTI ID:
1470853
Journal Information:
Journal of Supercomputing, Journal Name: Journal of Supercomputing Journal Issue: 11 Vol. 74; ISSN 0920-8542
Publisher:
SpringerCopyright Statement
Country of Publication:
United States
Language:
English

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97 MATHEMATICS AND COMPUTING
matrix formats
matrix-matrix operations
quantum chemistry packages