An improved criterion for evaluating the efficiency of two-electron integral algorithms

We present a general criterion for theoretical performance assessment of algorithms for two-electron integral computation which is appropriate for most modern computers. The new prescription is to minimize the total number of memory references in the algorithm, as opposed to the traditional approach...

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Bibliographic Details
Published inChemical physics letters Vol. 206; no. 1; pp. 225 - 228
Main Authors Frisch, Michael J., Johnson, Benny G., Gill, Peter M.W., Fox, Douglas J., Nobes, Ross H.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 30.04.1993
Elsevier Science
Subjects
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Theoretical study
Correlation
Algorithm
Calculating time
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ISSN0009-2614
1873-4448
DOI10.1016/0009-2614(93)85545-Y

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Summary:We present a general criterion for theoretical performance assessment of algorithms for two-electron integral computation which is appropriate for most modern computers. The new prescription is to minimize the total number of memory references in the algorithm, as opposed to the traditional approach of minimizing the total number of floating-point operations. CPU timings on a range of machines demonstrate that memory operations are better correlated to machine cycles than are floating-point operations.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)85545-Y