Efficient linear algebra routines for symmetric matrices stored in packed form

Journal of Computational Chemistry

Volumn 23, Issue 2, 2002, Pages 306-309

  Ahlrichs, Reinhart ^a   Tsereteli, Kakha ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

Cholesky factorization; Linear algebra; Matrix diagnolization; RI DFT; SCF

Indexed keywords

EID: 0037196324     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10027     Document Type: Article

References (9)

1. 1 Anderson, E. ; Bai, Z. ; Bischof, C. ; Blackford, S. ; Demmel, J. ; Dongarra, J. ; Du Croz, J. ; Greenbaum, A. ; Hammarling, S. ; McKenny, A. ; Sorensen, D. LAPACK User's Guide ; SIAM: Philadelphia, 1999, 3rd ed. ; also available via WWW under http://www.netlib.org/lapack/lug.
2. 2 Dongarra, J. J. ; Duff, I. ; Du Croz, J. ; Hammarling, S. ACM Trans Math Soft, 1989.
3. 3 Ahlrichs, R. ; Bär, M. ; Häser, M. ; Horn, H. ; Kölmel, Ch. Chem Phys Lett 1989, 162, 165 ; For lastest version see WWW under http://www.chemie.uni‐karlsruhe.de/PC/TheoChem.
4. 4 Press, W. H. ; Teukolsky, S. A. ; Vetterling, W. T. ; Flannery, B. P. Numerical Recipes in FORTRAN: The Art of Scientific Computing ; Cambridge: New York, 1992, 2nd ed.
5. 5 Eichkorn, K. ; Treutler, O. ; Öhm, H. ; Häser, M. ; Ahlrichs, R. Chem Phys Lett 1995, 240, 283.
6. 6 Hintze, J. ; Ahlrichs, R. private communication, 1969.
7. 7 Pulay, P. J Comput Chem 1982, 3, 556.
8. 8 Schreiber, R. ; Loan, C. V. SIAM J Sci Stat Comput 1989, 10, 53.
9. 9 Archive of prebuilt ATLAS libraries. Available via WWW under http://www.netlib.org/atlas/archives/linux/.