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Last change
on this file since 0f3042 was 750cff, checked in by Frederik Heber <heber@…>, 14 years ago |
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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.
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Property mode
set to
100644
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File size:
1.2 KB
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| [ce133f] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /**
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| [19bc74] | 9 | * \file fragmentation.dox
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| [ce133f] | 10 | *
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| [19bc74] | 11 | * Created on: Oct 28, 2011
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| [ce133f] | 12 | * Author: heber
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| 13 | */
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| [750cff] | 14 |
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| 15 | /** \page fragmentation Fragmentation
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| 16 | *
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| 17 | * Fragmentation contains all routines that are required to split a given
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| 18 | * molecular system into fragments. This is part of the so-called BOSSANOVA
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| 19 | * (Bond Order diSSection in an ANOVA-like fashion) approach to get linear
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| 20 | * scaling complexity for ab-initio quantum chemistry methods.
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| 21 | *
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| 22 | * The class Fragmentation contains with Fragmentation::FragmentMolecule()
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| 23 | * the main routine that dissect a given system and stores the fragments
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| 24 | * as configuration files.
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| 25 | *
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| 26 | * After these have been treated with a supported ab-initio solver, the
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| 27 | * energies and forces can be put together via \b joiner to approximation
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| 28 | * to the total energy and forces of the whole molecular system. Later,
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| 29 | * \b analyzer additionally gives data on how good this approximation has
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| 30 | * worked out in plotable format.
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| 31 | *
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| 32 | *
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| 33 | * \date 2011-10-31
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| 34 | *
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| 35 | */
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