l401.orbsym


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l401.orbsym
name l401 orbital symmetries
repeat *
pattern \s*((Harri s)|(ExpMin)|(HarFok)|(ScaDFX)).*
pattern2 \s*Initial guess orbital symmetries.*$s*Occupieds*(.*
endPattern ~
endOffset 0
xml:base l401/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.

<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.

<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)){X,g:expmin}</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]" />