orbital.specs.fermi

Table 615. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idorbital.specs.fermi
nameFermi aufbau orbitals
pattern\s*Fermi\saufbau\sprocedure\scompleted!.*
endPattern\s*
repeat*
xml:basemodules/orbital.specs.fermi.xml


Input. 

       Fermi aufbau procedure completed!
      nOcc=   28   24	
	

Input. 

  Fermi aufbau procedure completed!
 nOcc(alpha)=                    29                    24
 nOcc(beta) =                    27                    24	
	

Output text. 

<comment class="example.output" id="orbital.specs.fermi">
         <module cmlx:templateRef="orbital.specs.fermi">
			<list>
				<array dataType="xsd:integer" dictRef="m:occup" size="2">28 24</array>	
			</list>           
         </module>
	</comment>

Output text. 

<comment class="example.output" id="orbital.specs.fermi2">
		<module cmlx:templateRef="orbital.specs.fermi">
            <list>
               <scalar dataType="xsd:string" dictRef="m:spintype">alpha</scalar>
               <array dataType="xsd:integer" dictRef="m:occup" size="2">29 24</array>
            </list>
            <list>
               <scalar dataType="xsd:string" dictRef="m:spintype">beta</scalar>
               <array dataType="xsd:integer" dictRef="m:occup" size="2">27 24</array>
            </list>
         </module>
	</comment>