From nila@solidmr.kun.nl Fri Nov 1 05:18:41 1996 Received: from wn1.sci.kun.nl for nila@solidmr.kun.nl by www.ccl.net (8.8.2/950822.1) id EAA20187; Fri, 1 Nov 1996 04:49:28 -0500 (EST) Received: from bloch.solidmr.kun.nl by wn1.sci.kun.nl via bloch.solidmr.kun.nl [131.174.41.1] with SMTP for id KAA06265 (8.7.6/3.11); Fri, 1 Nov 1996 10:49:21 +0100 (MET) Received: from stern.solidmr.kun.nl by bloch.solidmr.kun.nl (SMI-8.6/SMI-SVR4) id KAA08355; Fri, 1 Nov 1996 10:49:20 +0100 Received: by stern.solidmr.kun.nl (SMI-8.6/SMI-SVR4) id KAA11098; Fri, 1 Nov 1996 10:49:19 +0100 Date: Fri, 1 Nov 1996 10:49:19 +0100 From: nila@solidmr.kun.nl (Niels van der Laag) Message-Id: <199611010949.KAA11098@stern.solidmr.kun.nl> To: chemistry@www.ccl.net Subject: Summary: algorithm for eigenvalues Dear CCL-ers, Last week I posted a question about eigenvalaues of a large banded hermitian matrices. I got several responses which I summarized here below. The best way to do this is to use the Householder reduction and after that an QR method. With all the answers I recieved,I will try to modify the algorithm so it would fit strictly to my problem. For theoretical explenation: Wilkinson, "The Algebraic Eigenvalue Problem", Clarendon Press, Oxford (1965) (there should be a newer edition, but I didn't find it in our library) Press et. al., Numerical recipes in C, Cambridge University Press", Cambridge (1992) (it's now also on the web: http://cftata2.harvard.edu/nr) Burden and Faires, "Numerical Analysis", PWS Publishing Company, Boston (5th ed., 1993) (This is a , IMHO, good introductionary book in numerical analysis, It could be used in such a course for computational chemists.) Wilkinson and Reinsch, "Handbook for Automatic Computation, Vol. II Linear Algebra", Springer-Verlag, Berlin (1971) Many have already implemented the algorithms. They are stored in several packages. Here are some: LAPACK: http://www.netlib.org/lapack EISPACK: http://www.netlib.org/eispack ARPACK: http://www.caam.rice.edu/~kristyn/parpack_home.html Thanks to all who responded, Niels +----------------------------------------------------------+ | Niels J. van der Laag | | Student Computational Chemistry | | Dept. of Physical Chemistry (Solid State NMR) | | University of Nijmegen | | Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands | | phone: ++31-24-3653112 email: nila@solidmr.kun.nl | | nielsl@sci.kun.nl | +----------------------------------------------------------+