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orbitals ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idorbitals
nameMolecular orbitals
pattern\s*mo\soccupation.*
endPattern\s*number\sof\soccupied\sorbitals.*
endOffset1
xml:baseorbitals.xml

Input ​

    mo occupation :
   irrep   mo's   occupied
    a      576      135
 
 number of basis functions   :          576
 number of occupied orbitals :          135

Input ​

    mo occupation :
   irrep   mo's   occupied
    a      394       79
    b      389       76
 
 number of basis functions   :          783
 number of occupied orbitals :          155

Output text ​

xml
<comment class="example.output" id="orbitals">
       <module cmlx:lineCount="6" cmlx:templateRef="orbitals">
        <list cmlx:lineCount="1" cmlx:templateRef="mooccupation">
         <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
         <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">576</array>
         <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">135</array>
        </list>
        <scalar dataType="xsd:integer" dictRef="t:basisnumber">576</scalar>
        <scalar dataType="xsd:integer" dictRef="t:occupied">135</scalar>
       </module>     
    </comment>

Output text ​

xml
<comment class="example.output2" id="orbitals">
       <module cmlx:lineCount="7" cmlx:templateRef="orbitals">
        <list cmlx:lineCount="2" cmlx:templateRef="mooccupation">
         <array dataType="xsd:string" dictRef="t:irrep" size="2">a b</array>
         <array dataType="xsd:integer" dictRef="t:numberofmos" size="2">394 389</array>
         <array dataType="xsd:integer" dictRef="t:occupiedmos" size="2">79 76</array>
        </list>
        <scalar dataType="xsd:integer" dictRef="t:basisnumber">783</scalar>
        <scalar dataType="xsd:integer" dictRef="t:occupied">155</scalar>
     </module> 
    </comment>

Template definition ​

xml
<record repeat="2" />
<record id="mooccupation" repeat="*" makeArray="true">&#123;A,t:irrep&#125;&#123;I,t:numberofmos&#125;&#123;I,t:occupiedmos&#125;</record>
<record repeat="1" />
<record>\s*number\sof\sbasis\sfunctions\s*:&#123;I,t:basisnumber&#125;</record>
<record>\s*number\sof\soccupied\sorbitals\s*:&#123;I,t:occupied&#125;</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />