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FHI Theory
kmos3
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f100e82b
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f100e82b
authored
10 months ago
by
Martin Deimel
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The kmos3
d
ata
m
odel
The kmos3
D
ata
M
odel
====================
====================
The guide explains how kmos3 handles represent
This section explains how kmos3 handles and represents a KMC model internally, which is important
a kmc model internally, which is important to know
to know if one wants to write new functionality.
if one wants to write new functionality.
The different functions and front-ends of
kmos3 all interact in some way or another
with instances of the Project class. A
Project instance is a representation of
a kmc model. If you fire up 'kmos3 edit' (deprecated) with
an xml file, kmos3 validates the XML file and
stores the content in a Project instance.
If you export source code, kmos3 runs over the
Project and creates the necessary Fortran 90
source code.
The different functions and front-ends of kmos3 all interact in some way or another with instances
of the ``Project`` class. A ``Project`` instance is a representation of a KMC model. In a render
script you instantiate a ``Project`` and store it as an XML file, while reading in an XML file
instantiates a ``Project`` again. The XML file is validated by kmos3 and if you export source
code, kmos3 runs over the ``Project`` instance and creates the necessary Fortran 90 source code.
So the following things are in a Project:
So the following things are in a Project:
- meta
- meta
- lattice(layers)
- lattice
(layers)
- species
- species
- parameters
- parameters
- processes
- processes
The language used here stems from modelling atomic
The language used here stems from modeling atomic movement on a fixed or evolving lattice like
movement on a fixed or evolving lattice like
structure. In a more general context one may rephrase them as :
structure. In a more general
context one may rephrase them as :
- meta -> information about project
- meta -> information about project
- lattice -> geometry
- lattice -> geometry
...
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