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l401.orbsym ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl401.orbsym
namel401 orbital symmetries
repeat*
pattern\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX)).*
pattern2\s*Initial guess orbital symmetries.*$\s*Occupied\s*\(.*
endPattern~
endOffset0
xml:basel401/l401.orbsym.xml

Input ​

 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (T2) (T2) (T2)
       Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
                 (A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
 The electronic state of the initial guess is 1-A.

Output text ​

xml
<comment class="example.output" id="l401.orbsym">
    <module cmlx:templateRef="l401.orbsym">
      <list cmlx:templateRef="harris">
        <scalar dataType="xsd:string" dictRef="g:expmin">functional with IExCor=  402 diagonalized for initial guess.</scalar>
        <scalar dataType="xsd:string" dictRef="g:expmin">= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06</scalar>
        <scalar dataType="xsd:string" dictRef="g:expmin">IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1</scalar>
        <scalar dataType="xsd:string" dictRef="g:expmin">1.000000  1.000000  1.000000  1.000000</scalar>
      </list>
      <module cmlx:lineCount="1" cmlx:templateRef="l4601.occupied">
        <list cmlx:templateRef="occ">
          <array dataType="xsd:string" size="5" dictRef="g:occorbs" delimiter="|">(A1)|(A1)|(T2)|(T2)|(T2)</array>
        </list>        
      </module>
       <module cmlx:lineCount="2" cmlx:templateRef="l4601.virtual">
        <list cmlx:templateRef="virt">
            <array dataType="xsd:string" delimiter="|" dictRef="g:virtorbs" size="18">(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(A1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)</array>
        </list>
      </module>
      <module cmlx:lineCount="1" cmlx:templateRef="l601.state">
        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
      </module>
    </module>
  </comment>

Template definition ​

xml
<templateList>  <template id="harris" pattern="\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX)).*" endPattern="\s*Initial\sguess\sorbital\ssymmetries:.*">    <record id="harris" repeat="*">\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX))&#123;X,g:expmin&#125;</record>      
    </template>  <xi:include href="l401/l4601.occupied.xml" />  <xi:include href="l401/l4601.virtual.xml" />  <xi:include href="l401/../l601/l601.state.xml" />
  </templateList>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='harris']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />