Chemistry::ESPT::ESSfile - Generic Electronic Structure Suite (ESS) file object.
package Chemistry::ESPT::MyFile; use base qw(Chemistry::ESPT::ESSfile); package Main; my $object = Chemistry::ESPT::MyFile->new(); $object->prepare(filename);
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.
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.
Total number of alpha electrons.
Array of atoms stored as atomic symbols. Array length equals NATOMS.
String containing the basis set employed in the calculation.
Total number of beta electrons.
Total molecular charge.
Flag indicating ESS job completion (1). Defaults to 0.
Debug flag enabling or disabling (0) verbose output. Useful when writing new code. Defaults to 0. Accessible via the debug() method.
Text description of the energy contained in ENERGY.
Total energy as described by EINFO.
Full name of the file, including path if passed, assigned to the object.
ESS job type stored as capitalized keyword(s). Current keywords are:
Molecular spin multiplicity, 2S+1.
Total number of atoms.
Total number of basis functions in the basis set.
Full name of the ESS program
Type of electrons, Alpha or Beta, to analyse.
Theory level used in the calculation.
ESS job title.
Total time for all calculations perfomed in the ESS file. Stored as an array with four elements, [days, hours, minutes, seconds].
File type. This usually equal to the file's extension such as log, out, fchk, etc.
Method parameters denoted in [ ] are optional.
Creates a new ESSfile object.
Set FILENAME, and SPIN. SPIN defaults to Alpha.
Convert atomic symbols to atomic numbers and vice versa. Atom must be a valid atomic symbol or number.
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.
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.
Return the molecular orbital number for the requested MO. MO may be HOMO, LUMO or SHOMO.
Dr. Jason L. Sonnenberg, <email@example.com>
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.