orbitals

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id orbitals
name Molecular orbitals
pattern \s*mo\soccupation.*
endPattern \s*number\sof\soccupied\sorbitals.*
endOffset 1
xml:base orbitals.xml

Input.

   mo occupation :
  irrep   mo's   occupied
   a      576      135

number of basis functions   :          576
number of occupied orbitals :          135

Input.

   mo occupation :
  irrep   mo's   occupied
   a      394       79
   b      389       76

number of basis functions   :          783
number of occupied orbitals :          155

Output text.

<comment class="example.output" id="orbitals">
       <module cmlx:lineCount="6" cmlx:templateRef="orbitals">
        <list cmlx:lineCount="1" cmlx:templateRef="mooccupation">
         <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
         <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">576</array>
         <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">135</array>
        </list>
        <scalar dataType="xsd:integer" dictRef="t:basisnumber">576</scalar>
        <scalar dataType="xsd:integer" dictRef="t:occupied">135</scalar>
       </module>
    </comment>

Output text.

<comment class="example.output2" id="orbitals">
       <module cmlx:lineCount="7" cmlx:templateRef="orbitals">
        <list cmlx:lineCount="2" cmlx:templateRef="mooccupation">
         <array dataType="xsd:string" dictRef="t:irrep" size="2">a b</array>
         <array dataType="xsd:integer" dictRef="t:numberofmos" size="2">394 389</array>
         <array dataType="xsd:integer" dictRef="t:occupiedmos" size="2">79 76</array>
        </list>
        <scalar dataType="xsd:integer" dictRef="t:basisnumber">783</scalar>
        <scalar dataType="xsd:integer" dictRef="t:occupied">155</scalar>
     </module>
    </comment>

Template definition.

<record repeat="2" />
<record id="mooccupation" repeat="*" makeArray="true">{A,t:irrep}{I,t:numberofmos}{I,t:occupiedmos}</record>
<record repeat="1" />
<record>\s*number\sof\sbasis\sfunctions\s*:{I,t:basisnumber}</record>
<record>\s*number\sof\soccupied\sorbitals\s*:{I,t:occupied}</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />