NAME

Chemistry::ESPT::ESSfile - Generic Electronic Structure Suite (ESS) file object.

SYNOPSIS

    package Chemistry::ESPT::MyFile;
    use base qw(Chemistry::ESPT::ESSfile);

    package Main;
    my $object = Chemistry::ESPT::MyFile->new();
    $object->prepare(filename);

DESCRIPTION

This module is the base class for all of the Electronic Structure Perl Toolkit (ESPT) ESS file objects. It provides the generic attributes, methods, and subroutines common to all ESPT file objects.

ATTRIBUTES

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

ALPHA

Total number of alpha electrons.

ATOMS

Array of atoms stored as atomic symbols. Array length equals NATOMS.

BASIS

String containing the basis set employed in the calculation.

BETA

Total number of beta electrons.

CHARGE

Total molecular charge.

COMPLETE

Flag indicating ESS job completion (1). Defaults to 0.

DEBUG

Debug flag enabling or disabling (0) verbose output. Useful when writing new code. Defaults to 0. Accessible via the debug() method.

EINFO

Text description of the energy contained in ENERGY.

ENERGY

Total energy as described by EINFO.

FILENAME

Full name of the file, including path if passed, assigned to the object.

JOBTYPE

ESS job type stored as capitalized keyword(s). Current keywords are:

SP

Single Point

OPT

Optimization

OPT FREQ

Optimization & Frequency

OPT SP

Optimization & Single Point

FREQ

Frequency

MULTIPLICITY

Molecular spin multiplicity, 2S+1.

NATOMS

Total number of atoms.

NBASIS

Total number of basis functions in the basis set.

PROGRAM

Full name of the ESS program

SPIN

Type of electrons, Alpha or Beta, to analyse.

THEORY

Theory level used in the calculation.

TITLE

ESS job title.

TIME

Total time for all calculations perfomed in the ESS file. Stored as an array with four elements, [days, hours, minutes, seconds].

TYPE

File type. This usually equal to the file's extension such as log, out, fchk, etc.

METHODS

Method parameters denoted in [ ] are optional.

$object->new()

Creates a new ESSfile object.

$object->prepare(filename [spin])

Set FILENAME, and SPIN. SPIN defaults to Alpha.

$object->atomconvert(atom)

Convert atomic symbols to atomic numbers and vice versa. Atom must be a valid atomic symbol or number.

$object->debug([debuglevel])

Set or retrieve the DEBUG attribute. Passing a debuglevel equal to 1 enables standard debug printing. Verbose debug printing can be enabled by passing integers greater than one.

$object->get(attribute [index1] [index2] ... [indexN])

Get attribute data stored in an N dimensional tensor. If the tensor indicies are not passed, then the last value for that attribute will be passesd. If a requested attribute is not present, then a null string is returned. If the requested datum is not present then undef will be returned as a string.

$object->MOdecoder(MO)

Return the molecular orbital number for the requested MO. MO may be HOMO, LUMO or SHOMO.

VERSION

0.03

AUTHOR

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

COPYRIGHT

Copyright 2008 by Dr. Jason L. Sonnenberg

This module 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.