/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /** * \file fragmentation.dox * * Created on: Oct 28, 2011 * Author: heber */ /** \page fragmentation Fragmentation * * Fragmentation contains all routines that are required to split a given * molecular system into fragments. This is part of the so-called BOSSANOVA * (Bond Order diSSection in an ANOVA-like fashion) approach to get linear * scaling complexity for ab-initio quantum chemistry methods. * * The class Fragmentation contains with Fragmentation::FragmentMolecule() * the main routine that dissect a given system and stores the fragments * as configuration files. * * After these have been treated with a supported ab-initio solver, the * energies and forces can be put together via \b joiner to approximation * to the total energy and forces of the whole molecular system. Later, * \b analyzer additionally gives data on how good this approximation has * worked out in plotable format. * * * \date 2011-10-31 * */