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orbital.specs.fermi ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idorbital.specs.fermi
nameFermi aufbau orbitals
pattern\s*Fermi\saufbau\sprocedure\scompleted!.*
endPattern\s*
repeat*
xml:basemodules/orbital.specs.fermi.xml

Input ​

       Fermi aufbau procedure completed!
      nOcc=   28   24

Input ​

  Fermi aufbau procedure completed!
 nOcc(alpha)=                    29                    24
 nOcc(beta) =                    27                    24

Output text ​

xml
<comment class="example.output" id="orbital.specs.fermi">
         <module cmlx:templateRef="orbital.specs.fermi">
            <list>
                <array dataType="xsd:integer" dictRef="m:occup" size="2">28 24</array>  
            </list>           
         </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="orbital.specs.fermi2">
        <module cmlx:templateRef="orbital.specs.fermi">
            <list>
               <scalar dataType="xsd:string" dictRef="m:spintype">alpha</scalar>
               <array dataType="xsd:integer" dictRef="m:occup" size="2">29 24</array>
            </list>
            <list>
               <scalar dataType="xsd:string" dictRef="m:spintype">beta</scalar>
               <array dataType="xsd:integer" dictRef="m:occup" size="2">27 24</array>
            </list>
         </module>
    </comment>

Template definition ​

xml
<record />
<record repeat="*">\s*nOcc\(?(&#123;X,m:spintype&#125;)\)?\s*=&#123;1_30I,m:occup&#125;</record>
<transform process="pullup" xpath=".//cml:list[child::cml:array]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='m:spintype' and not(text())]" />