source: src/documentation/constructs/fragmentation.dox@ 0f3042

Last change on this file since 0f3042 was 750cff, checked in by Frederik Heber <heber@…>, 14 years ago

HUGE: Update on documenation.

  • a general skeleton of the documentation is now in place with all the major components of MoleCuilder explained to some extent.
  • some information has been transfered from TRAC (e.g. install procecure) into this doxygen documentation where it is general and not specific to the situation at our institute.
  • Property mode set to 100644
File size: 1.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/**
9 * \file fragmentation.dox
10 *
11 * Created on: Oct 28, 2011
12 * Author: heber
13 */
14
15/** \page fragmentation Fragmentation
16 *
17 * Fragmentation contains all routines that are required to split a given
18 * molecular system into fragments. This is part of the so-called BOSSANOVA
19 * (Bond Order diSSection in an ANOVA-like fashion) approach to get linear
20 * scaling complexity for ab-initio quantum chemistry methods.
21 *
22 * The class Fragmentation contains with Fragmentation::FragmentMolecule()
23 * the main routine that dissect a given system and stores the fragments
24 * as configuration files.
25 *
26 * After these have been treated with a supported ab-initio solver, the
27 * energies and forces can be put together via \b joiner to approximation
28 * to the total energy and forces of the whole molecular system. Later,
29 * \b analyzer additionally gives data on how good this approximation has
30 * worked out in plotable format.
31 *
32 *
33 * \date 2011-10-31
34 *
35 */
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