orbitals

Turbomole log

Table 469. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idorbitals
nameMolecular orbitals
pattern\s*mo\soccupation.*
endPattern\s*number\sof\soccupied\sorbitals.*
endOffset1
xml:baseorbitals.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>