Input Template
A frequent task in scientific computer simulation is to do many similar calculations, where one needs to vary only one or a few parameters. We refer to this method as the aggregate properties. The preferred way to solve this to us is using XML and XSLT templates.
An example for such a parameter set may be
<?xml version="1.0" encoding="UTF-8" ?> <experiment> <set rgkmax="9" /> <set rgkmax="10" /> <set rgkmax="11" /> <set rgkmax="12" /> </experiment>
It is a convergence test for rgkmax.
The template is a input file where you want to replace the rgkmax attribute by the value of the set and create a separate file and working directory for each calculation. lets again use the aluminum example:
<?xml version="1.0" encoding="UTF-8" ?> <xsl:stylesheet version="1.0" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"> <xsl:output method="text" /> <xsl:template match="/"> <!-- Authors: chm, jus, sag --> <!--/////////////////////////////////////////////////////////////////////////--> <!--/// define the name of the input file ///////////////////////////////////--> <!--/////////////////////////////////////////////////////////////////////////--> <xsl:variable name="inputfilename"><xsl:text>input.xml</xsl:text></xsl:variable> <!-- Loop over all elements named "set" from reference xml-file --> <xsl:for-each select = "/experiment/set"> <!-- Define path here --> <xsl:variable name="path"> <xsl:text>./</xsl:text> <xsl:for-each select="./@*"> <xsl:variable name="attr"><xsl:value-of select="name()"/></xsl:variable> <xsl:if test="$attr!='id'"> <xsl:value-of select="name()"/><xsl:text>_</xsl:text> <xsl:value-of select="."/> <xsl:text>/</xsl:text> </xsl:if> </xsl:for-each> <xsl:value-of select="$inputfilename"/> </xsl:variable> <!-- Write document at Path $path --> <xsl:document href="{$path}" method="xml" indent="yes"> <xsl:comment> This file is generated with XSLTPROC using a template file and a reference file All parameters from the set filled in by XSLTPROC are listed below: <!-- list all attributes in input file --> <xsl:for-each select="./@*"> <xsl:text> </xsl:text> <xsl:value-of select="name()"/><xsl:text> </xsl:text> <xsl:value-of select="."/><xsl:text> </xsl:text> </xsl:for-each><xsl:text></xsl:text> </xsl:comment> <!-- ////////////////////////////////////////////////////////////////////////--> <!-- /// The input file begins here /////////////////////////////////////////--> <!-- ////////////////////////////////////////////////////////////////////////--> <input xsi:noNamespaceSchemaLocation="excitinginput.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"> <title> <xsl:text>Aluminum </xsl:text> <xsl:value-of select="position()"/> </title> <structure> <crystal scale="3.75"> <basevect>1.0 1.0 0.0</basevect> <basevect> 1.0 0.0 1.0</basevect> <basevect> 0.0 1.0 1.0</basevect> </crystal> <species speciesfile="Al.xml"> <atom coord="0.0 0.0 0.0" bfcmt="0.0 0.0 0.0"></atom> </species> </structure> <groundstate fromscratch="true" vkloff="0.5 0.5 0.5" mixer="msec" ngridk="4 4 4"> <xsl:attribute name="rgkmax"><xsl:value-of select="@rgkmax"/></xsl:attribute> </groundstate> </input> <!-- ////////////////////////////////////////////////////////////////////////--> <!-- /// The input file ends here ///////////////////////////////////////////--> <!-- ////////////////////////////////////////////////////////////////////////--> </xsl:document> </xsl:for-each> </xsl:template> </xsl:stylesheet>
The lines where the actual insertion of the rgkmax happens are:
<groundstate solver="Arpack" fromscratch="true" vkloff="0.5 0.5 0.5" mixer="msec" ngridk="4 4 4"> <xsl:attribute name="rgkmax"><xsl:value-of select="@rgkmax"/></xsl:attribute> </groundstate>
The xsl:attribute element will add the rgkmax attribute to its enclosing tag (groundstate).
This template is actually also able to replace many values in the input file and it will create a directory tree resembling the chosen parameters
Generate parameter sets
The simple format of the param sets file can be generated by hand or by some script. If you need a calculation for all permutation of a group of parameters, check Expand All Parameter Permutations.
