ciudgsort
ciudgsort - sort ciudg wave function output
Sort by the square of the CI coefficients the electron
configurations in the wave function output of the
COLUMBUS ciudg program.
ciudgxform ciudgls | ciudgsort | less
This perl script is not robust with respect to output changes of ciudg.
Because this script only recognizes one line of a configuration,
it is best used with ciudgxform.
Example usage:
ciudgxform ciudgls | ciudgsort | less
This script requires the strict module.
None.
Any.
CPAN/Unknown
Science/Quantum Chemistry
COLUMBUS
(http://www.itc.univie.ac.at/~hans/Columbus/columbus.html)
The program structure is that of a finite automaton.
This script is not robust with respect to output changes of ciudg.
Because this script only recognizes one line of a configuration,
it is best used with ciudgxform.
Scott Brozell <brozell.1@osu.edu>
Copyright (c) 2000 Scott Brozell. All rights reserved. This program is
free software; you can redistribute it and/or modify it under the same
terms as Perl itself.
This software is distributed in the hope that it will be useful, but
is provided ``AS IS'' WITHOUT WARRANTY OF ANY KIND, either expressed or
implied, INCLUDING, without limitation, the implied warranties of
MERCHANTABILITY and FITNESS FOR A PARTICULAR PURPOSE.
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IS WITH YOU (the holder of the software). Should the software prove
defective, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR
CORRECTION.
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MODIFY, OR DISTRIBUTE THE SOFTWARE BE LIABLE OR RESPONSIBLE TO YOU OR TO
ANY OTHER ENTITY FOR ANY KIND OF DAMAGES (no matter how awful - not even
if they arise from known or unknown flaws in the software).