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orbital.line ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idorbital.line
pattern\s*irrep.*
endPattern\s*
endPattern2~
endOffset0
repeat*
xml:baseorbital.line.xml

Input ​

        irrep                  1a1'        2a1'        3a1'        4a1'        5a1' 
 eigenvalues H       -256.02776   -29.97174   -10.18645    -3.38954    -0.88456
            eV       -6966.9251   -815.5790   -277.1896    -92.2348    -24.0702
 occupation              2.0000      2.0000      2.0000      2.0000      2.0000

Output text ​

xml
<comment class="example.output" id="orbital.line">
      <module cmlx:lineCount="5" cmlx:templateRef="orbital">
          <array dataType="xsd:string" size="5" dictRef="cc:irrep">1a1' 2a1' 3a1' 4a1' 5a1'</array>
          <array dataType="xsd:double" size="5" dictRef="t:eigen">-256.02776 -29.97174 -10.18645 -3.38954 -0.88456</array>
          <array dataType="xsd:double" size="5" dictRef="t:orbitalenergy">-6966.9251 -815.579 -277.1896 -92.2348 -24.0702</array>
          <array dataType="xsd:double" size="5" dictRef="cc:occupation">2.0000 2.0000 2.0000 2.0000 2.0000</array>
      </module>
    
    
    </comment>

Template definition ​

xml
<templateList>  <template id="irrep" pattern="\s*irrep.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="irrep">\s*irrep&#123;1_5A,cc:irrep&#125;</record>                                         
        </template>  <template id="eigenvalues" pattern="\s*eigenvalues.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="eigenvalues">\s*eigenvalues\sH&#123;1_5F,t:eigen&#125;</record>                                      
        </template>  <template id="orbitalEnergy" pattern="\s*eV.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="orbitalEnergy">\s*eV&#123;1_5F,t:orbitalenergy&#125;</record>
        </template>  <template id="occupation" pattern="\s*occupation.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="occupation" makeArray="false">\s*occupation&#123;1_5F,cc:occupation&#125;</record>                 
        </template>  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" />  <transform process="delete" xpath="    ./cml:scalar[@dictRef='cc:occupation' and position() > (     ..//cml:array[@dictRef='cc:irrep']/@size -      ..//cml:array[@dictRef='cc:occupation']/@size     )]" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" />  <transform process="addAttribute" xpath=".//cml:array[@dictRef='cc:occupation']" name="dataType" value="xsd:double" />        
                    
    </templateList>