orbitals

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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

Output text

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

Template definition

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