Dr. Jason L. Sonnenberg > Chemistry-ESPT > Chemistry::ESPT::ADFout

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Module Version: 0.02   Source  

NAME ^

Chemistry::ESPT::ADFout - Amsterdam Density Functional (ADF) output file object.

SYNOPSIS ^

   use Chemistry::ESPT::ADFout;

   my $out = Chemistry::ESPT::ADFout->new();

DESCRIPTION ^

This module provides methods to quickly access data contianed in an ADF output file. ADF output files can only be read currently.

ATTRIBUTES ^

All attributes are currently read-only and get populated by reading the assigned ESS file. Attribute values are accessible through the $ADFout->get() method.

COMPILE

String containing the compile architechture.

EELEC

Electronic energy.

EIGEN

A rank two tensor containing the eigenvalues. The eigenvalues correspond to Alpha or Beta depending upon what spin was passesd to $ADFout->analyze().

FUNCTIONAL

String containing the DFT functional utlized in this job.

HOMO

Number corresponding to the highest occupied molecular orbital. The value corresponds to either Alpha or Beta electrons depending upon what spin was passesd to $ADFout->analyze().

MOSYMM

A rank two tensor containing the molecular orbital symmetry labels.

OCC

A rank two tensor containing the molecular orbital occupations.

PG

Array of molecular point group values.

REVISION

ADF revision label.

RUNTIME

Date when the calculation was run.

VERSION

ADF version.

METHODS ^

Method parameters denoted in [] are optional.

$out->new()

Creates a new ADFout object

$out->analyze(filename [spin])

Analyze the spin results in file called filename. Spin defaults to Alpha.

VERSION ^

0.02

SEE ALSO ^

Chemistry::ESPT::ESSfile, http://www.scm.com

AUTHOR ^

Dr. Jason L. Sonnenberg, <sonnenberg.11@osu.edu>

COPYRIGHT AND LICENSE ^

Copyright 2008 by Dr. Jason L. Sonnenberg

This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself. I would like to hear of any suggestions for improvement.

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