Reference Pages for ohmms dtd/schema
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Reference Pages for ohmms dtd/schema

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This documention consists of reference pages for xml elements defined in typical DTD/schema rules for ohmms and related applications. ohmms v0.2.3 applies the rule to process a main input file to perform materials simulations. The rules reflect the design of ohmms C++ libraries and applications. However, they are designed to be applicable to a wide range of materials simulations.

The xml file following to the rules is used as an input file for ohmms and an output file that summarizes an execution of an application. The output file, in turn, can be used to continue a simulation with the same or related applications.

A valid input files for ohmms should contain 

<?xml version="1.0"?>
<!DOCTYPE simulation SYSTEM "ohmms.dtd"> 
<simulation> 
  <project id="mysimulation" series="0"/>
  <process>
     ........
  </process>
</simulation>

An example xml input for ohmms.

Table of Contents

acceptor - Decides whether or not to accept a proposed particle configuration change.
application - A description of an application used to perform a simulation
atom - A generic atomic data-type.
attrib - An attribute of a particle set.
ensemble - A method to propagate a particle set.
filename - A file.
freemc - Executes a simulation of free energies using the Wang-Landau method
group - A generic group of one datatype or one kind.
keyword - keywords to classify the project.
kpoint - A description of k-points for quantum Hamiltonians.
loop - A description of how to move a particle set.
mcupdate - Attempts particle configuration moves until one is accepted.
mdsim - An execution thread of a simulation
nebsim - An execution of Nudged-Elastic-Band simulations
neb - A set of controlling parameters for NEB.
parameter - A generic parameter of a simple type.
particlelayout - A description of a particle layout.
particleset - A set of particles with/without a unitcell.
particlesets - A list of any number of particle sets.
potential - A model Hamiltonian.
process - An execution thread of a simulation
project - A description of a simulation or a process of a simulation
random - A description of the random number generator(s)
record - A description of how to report the calculations.
simulation - A start of a simulation
stepper - Generates candidate particle configuration changes by displacing atoms.
summary - A description of a simulation
transform - A transformation on a particle set.
unitcell - A unitcell definition.
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Transformations of old xml files Home acceptor