l401.alphabeta


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l401.alphabeta
name Alpha or Beta orbitals
repeat *
pattern \s *((Alpha)|(Beta))s+Orbitals:s*
endPattern \s*(.*$sS.*
endOffset 1
xml:base l401/l401.alphabeta.xml

Input.

Alpha Orbitals:
      Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A)
      Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A)
Beta  Orbitals:
      Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A)
      Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                (A) (A) (A) (A) (A)

Output text.

<comment class="example.output" id="l401.alphabeta">
    <module cmlx:templateRef="l401.alphabeta">
      <list cmlx:templateRef="alphabeta">
        <scalar dataType="xsd:string" dictRef="g:l401.type">Alpha</scalar>
      </list>
      <list cmlx:templateRef="l401">
        <array dataType="xsd:string" size="13" dictRef="g:l401">Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="2" dictRef="g:l401">(A) (A)</array>
        <array dataType="xsd:string" size="13" dictRef="g:l401">Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="4" dictRef="g:l401">(A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="2" dictRef="g:l401">Beta Orbitals:</array>
        <array dataType="xsd:string" size="13" dictRef="g:l401">Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="1" dictRef="g:l401">(A)</array>
        <array dataType="xsd:string" size="13" dictRef="g:l401">Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="12" dictRef="g:l401">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
        <array dataType="xsd:string" size="5" dictRef="g:l401">(A) (A) (A) (A) (A)</array>
      </list>
    </module>
  </comment>

Template definition.

<record id="alphabeta">\s*{A,g:l401.type}\s*Orbitals:\s*</record>
<record id="l401" repeat="*">\s*{1_20A,g:l401}\s*</record>
<templateList>  <xi:include href="l401/l4601.occupied.xml" />  <xi:include href="l401/l4601.virtual.xml" />
  </templateList>