Programs in Physics & Physical Chemistry
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|Manuscript Title: Rotation-vibration eigenvalues and vectors.|
|Authors: B.H. Chang, J.S. Lee, D. Secrest|
|Program title: SLEIGC|
|Catalogue identifier: ABDT_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 51(1988)195|
|Programming language: Fortran.|
|Computer: CRAY XMP/48, VAX11/780.|
|Operating system: CTSS, VMS.|
|Keywords: Matrix eigenvalue, Molecular, Vibration.|
Nature of problem:
This routine finds the lowest eigenvalues and their associated eigenvectors of very large matrices.
The method is an extension of the Davidson method for finding the lowest eigenvalue and eigenvector of a matrix. A discussion of this extension was presented in a short abstract by Liu. The present program started from this root in 1981 and developed to its present form down through the years. More recently a description of a similar approach was given by Kosugi.
This program has been successful in diagonalizing symmetric real matrices of every size we have tried up to 3000 * 3000. There is no reason it should not work for larger matrices.
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