orbital.line

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id orbital.line
pattern \s*irrep.*
endPattern \s*
endPattern2 ~
endOffset 0
repeat *
xml:base orbital.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.

<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.

<templateList>  <template id="irrep" pattern="\s*irrep.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="irrep">\s*irrep{1_5A,cc:irrep}</record>
        </template>  <template id="eigenvalues" pattern="\s*eigenvalues.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="eigenvalues">\s*eigenvalues\sH{1_5F,t:eigen}</record>
        </template>  <template id="orbitalEnergy" pattern="\s*eV.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="orbitalEnergy">\s*eV{1_5F,t:orbitalenergy}</record>
        </template>  <template id="occupation" pattern="\s*occupation.*" endPattern=".*" endPattern2="~" endOffset="0">    <record id="occupation" makeArray="false">\s*occupation{1_5F,cc:occupation}</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>