NAME
HackaMol::QmAtomRole - simple role that provides attributes needed for setting up quantum chemistry calculations
VERSION
version 0.00_06
SYNOPSIS
# instance of class that consumes the QmRole.
$obj->basis_geom('spherical');
$obj->basis_geom('cartesian');
$obj->dummy('bq');
print "dummy! " if $obj->is_dummy;
$obj->clear_dummy;
print "not dummy! " unless $obj->is_dummy;
$obj->basis('SDD');
$obj->ecp('SDD');
DESCRIPTION
QmAtomRole provides attributes that will be useful for setting up interfaces to quantum chemistry packages. All attributes are 'rw' and lazy, so they will not contaminate the namespace unless called upon. The functionality for QM calculations is extended in the QmMolRole. I have used earlier versions of these roles to load basis_sets and effective core potentials downloaded from the EMSL basis set exchange as a single Str. https://bse.pnl.gov/bse/portal
A dream is to interface with EMSL library directly.
ATTRIBUTES
basis_geom
isa Str that is lazy and rw
dummy
isa Str that is lazy and rw
basis
isa Str that is lazy and rw
ecp
isa Str that is lazy and rw
SEE ALSO
AUTHOR
Demian Riccardi <demianriccardi@gmail.com>
COPYRIGHT AND LICENSE
This software is copyright (c) 2013 by Demian Riccardi.
This is free software; you can redistribute it and/or modify it under the same terms as the Perl 5 programming language system itself.