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molecular.orbitals.statistics ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idmolecular.orbitals.statistics
nameMolecular orbital statistic section
pattern\s*Molecular\sOrbital\sStatistic:\s*
endPattern\s*all\stogether\s*:.*$\s*-{20,}\s*
endOffset2
repeat*
xml:basemolecularorbitals/molecular.orbital.statistic.xml

Input ​

   Molecular Orbital Statistic:
   ============================


   ---------------------
    irred. repres.:    a
   ---------------------
   frozen occupied:    0
   active occupied:   16
   active virtual :  132
   frozen virtual :    0
   ---------------------


   -----------------------------
   orbitals in total:
   -----------------------------
    frozen occupied :      0
    active occupied :     16
    active virtual  :    132
    frozen virtual  :      0
    all together    :    148
   -----------------------------

Output text ​

xml
<comment class="example.output" name="molecular.orbitals.statistics">
        <module cmlx:templateRef="molecular.orbitals.statistics">
            <scalar dataType="xsd:integer" dictRef="t:frozenocc">0</scalar>
            <scalar dataType="xsd:integer" dictRef="t:activeocc">16</scalar>
            <scalar dataType="xsd:integer" dictRef="t:activevirt">132</scalar>
            <scalar dataType="xsd:integer" dictRef="t:frozenvirt">0</scalar>
            <scalar dataType="xsd:integer" dictRef="t:orbitalsum">148</scalar>
        </module>   
   </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*orbitals\sin\stotal:\s*" endPattern="\s*all\stogether\s*:.*$\s*-&#123;20,&#125;\s*" endOffset="1">    <record repeat="2" />    <record>\s*frozen\soccupied\s*:&#123;I,t:frozenocc&#125;</record>    <record>\s*active\soccupied\s*:&#123;I,t:activeocc&#125;</record>    <record>\s*active\svirtual\s*:&#123;I,t:activevirt&#125;</record>    <record>\s*frozen\svirtual\s*:&#123;I,t:frozenvirt&#125;</record>    <record>\s*all\stogether\s*:&#123;I,t:orbitalsum&#125;</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />    <transform process="delete" xpath=".//cml:list" />    <transform process="delete" xpath=".//cml:list" />         
        </template>       
    </templateList>