NAME

HackaMol::Roles::QmAtomRole - simple role that provides attributes needed for setting up quantum chemistry calculations

VERSION

version 0.041

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

• HackaMol::Atom

• EMSL

AUTHOR

Demian Riccardi <demianriccardi@gmail.com>

COPYRIGHT AND LICENSE

This software is copyright (c) 2017 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.