Exciting2wienstruct Xsl
Template to create struct file from exciting input.xml.
The wien struct files includes information that on the exciting side is rather held in the species files than in the input file such as Muffin thin radii atomic number or chemical symbol. the template can read this information from the species files if you give the species directory as path option:
xsltproc --path "../../species/" exciting3wienstruct.xsl input.xml
In case of you want to override @rmt @ChemicalSymbol and @atomicNumber from within the input.xml file the defined attributes of the species element will be used instead of the definitions in the speciesfile.
If no species file present:
- R0 and and NPT are set to default values
- @rmt @ChemicalSymbol and @atomicNumber are taken from species element or NaN
<?xml version="1.0" encoding="UTF-8" ?> <!-- ################################################################## Use: xsltproc [dash dash]path "../../species/" exciting3wienstruct.xsl input.xml give the path option when species definitions should be loaded from that path ################################################################### --> <xsl:stylesheet version="1.0" xmlns:xsl="http://www.w3.org/1999/XSL/Transform" xmlns:str="http://exslt.org/strings" xmlns:math="http://exslt.org/math"> <xsl:output method="text" /> <xsl:template match="/"> <xsl:value-of select="//title"/> <xsl:text> P </xsl:text> <xsl:value-of select="format-number(count(//atom),'000000')"/> <xsl:text> RELA </xsl:text><xsl:value-of select="format-number($a,' 00.000000')"/> <xsl:value-of select="format-number($b,' 00.000000 ')"/> <xsl:value-of select="format-number($c,' 00.000000 ')"/> <xsl:value-of select="format-number($alpha,' 00.000000 ')"/> <xsl:value-of select="format-number($beta,' 00.000000 ')"/> <xsl:value-of select="format-number($gamma,' 00.000000 ')"/> <xsl:text> </xsl:text> <xsl:for-each select="//species"> <xsl:variable name="speciesfile"> <xsl:value-of select="@speciesfile"/> </xsl:variable> <xsl:for-each select="atom"> <xsl:text> ATOM </xsl:text> <xsl:value-of select ="format-number(position(),'000')"/> <xsl:text>: X=</xsl:text> <xsl:value-of select ="format-number(str:tokenize(@coord)[1],'0.00000000')"/> <xsl:text> Y=</xsl:text> <xsl:value-of select ="format-number(str:tokenize(@coord)[2],'0.00000000')"/> <xsl:text> Z=</xsl:text> <xsl:value-of select ="format-number(str:tokenize(@coord)[3],'0.00000000')"/> <xsl:text> MULT= 1 ISPLIT= 8 </xsl:text> <xsl:value-of select="../@chemicalSymbol|document($speciesfile)/spdb/sp/@chemicalSymbol"/> <xsl:value-of select="str:padding(10 - string-length(../@chemicalSymbol|document($speciesfile)/spdb/sp/@chemicalSymbol),' ')"/> <xsl:text>NPT=</xsl:text> <xsl:choose> <xsl:when test="document($speciesfile)"> <xsl:value-of select="format-number(document($speciesfile)/spdb/sp/muffinTin/@radialmeshPoints,'00000')"/> </xsl:when> <xsl:otherwise> <xsl:text> 700</xsl:text> </xsl:otherwise> </xsl:choose> <xsl:text> R0=</xsl:text> <xsl:choose> <xsl:when test="document($speciesfile)"> <xsl:value-of select="format-number(document($speciesfile)/spdb/sp/muffinTin/@rmin,'0.00000000')"/> </xsl:when> <xsl:otherwise><xsl:text>0.00005 </xsl:text> </xsl:otherwise> </xsl:choose> <xsl:text> RMT=</xsl:text> <xsl:value-of select="format-number(../@rmt|document($speciesfile)/spdb/sp/muffinTin/@radius,'0000.00000')"/> <xsl:text> Z:</xsl:text> <xsl:value-of select="format-number( math:abs(../@atomicNumber|document($speciesfile)/spdb/sp/@z),'00.00')"/> <xsl:text> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 </xsl:text> </xsl:for-each> </xsl:for-each> <xsl:text> 0 NUMBER OF SYMMETRY OPERATIONS </xsl:text> </xsl:template> <xsl:template name="norm"> <xsl:param name="vectorstring" /> <xsl:value-of select="math:sqrt( math:power(str:tokenize($vectorstring)[1]*$scale,2) +math:power(str:tokenize($vectorstring)[2]*$scale,2) +math:power(str:tokenize($vectorstring)[3]*$scale,2) )" /> </xsl:template> <xsl:variable name="bohr2angstr" select="0.529177" /> <xsl:variable name="scale"> <xsl:choose> <xsl:when test="/input/structure/crystal/@scale"> <xsl:value-of select="/input/structure/crystal/@scale" /> </xsl:when> <xsl:otherwise> <xsl:value-of select="1" /> </xsl:otherwise> </xsl:choose> </xsl:variable> <xsl:variable name="a"> <xsl:call-template name="norm"> <xsl:with-param name="vectorstring" select="/input/structure/crystal/basevect[1]" /> </xsl:call-template> </xsl:variable> <xsl:variable name="b"> <xsl:call-template name="norm"> <xsl:with-param name="vectorstring" select="/input/structure/crystal/basevect[2]" /> </xsl:call-template> </xsl:variable> <xsl:variable name="c"> <xsl:call-template name="norm"> <xsl:with-param name="vectorstring" select="/input/structure/crystal/basevect[3]" /> </xsl:call-template> </xsl:variable> <xsl:template name="angle"> <xsl:param name="vecs1"/> <xsl:param name="vecs2"/> <xsl:variable name="vec1" select="str:tokenize($vecs1)"/> <xsl:variable name="vec2" select="str:tokenize($vecs2)"/> <xsl:variable name="norm1" > <xsl:call-template name="norm"> <xsl:with-param name="vectorstring" select="$vecs1"/> </xsl:call-template> </xsl:variable> <xsl:variable name="norm2"> <xsl:call-template name="norm"> <xsl:with-param name="vectorstring" select="$vecs2"/> </xsl:call-template> </xsl:variable> <xsl:value-of select="57.2957795130823*math:acos(($vec1[1]*$vec2[1]+$vec1[2]*$vec2[2]+$vec1[3]*$vec2[3])div $norm1 div $norm2)"/> </xsl:template> <xsl:variable name="alpha"> <xsl:call-template name="angle"> <xsl:with-param name="vecs1" select="/input/structure/crystal/basevect[2]"/> <xsl:with-param name="vecs2" select="/input/structure/crystal/basevect[3]"/> </xsl:call-template> </xsl:variable> <xsl:variable name="beta"> <xsl:call-template name="angle"> <xsl:with-param name="vecs1" select="/input/structure/crystal/basevect[1]"/> <xsl:with-param name="vecs2" select="/input/structure/crystal/basevect[3]"/> </xsl:call-template> </xsl:variable> <xsl:variable name="gamma"> <xsl:call-template name="angle"> <xsl:with-param name="vecs1" select="/input/structure/crystal/basevect[1]"/> <xsl:with-param name="vecs2" select="/input/structure/crystal/basevect[2]"/> </xsl:call-template> </xsl:variable> </xsl:stylesheet>
