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orbitals ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourcexTB log
idorbitals
nameOrbital Energies and Occupation
pattern\s*\*\s*Orbital\sEnergies\sand\sOccupations.*
endPattern\s*Fermi-level.*
endOffset0
xml:baseproperties/orbitals.xml

Input

    * Orbital Energies and Occupations

         #    Occupation            Energy/Eh            Energy/eV
      -------------------------------------------------------------
         1        2.0000           -0.7583335             -20.6353
         2        2.0000           -0.6376937             -17.3525
         3        2.0000           -0.6002961             -16.3349
         4        1.0000           -0.5540899             -15.0776
         5        1.0000            0.0633578               1.7241 (HOMO)
         6                          0.2256727               6.1409 (LUMO)
      -------------------------------------------------------------
                  HL-Gap            0.1623149 Eh            4.4168 eV
             Fermi-level           -0.2163389 Eh           -5.8869 eV

Input

WARNING

Current template has input comments defined but it's output is missing, please notify software developers.

Template definition

xml
<record repeat="4" />
<record id="occupied" repeat="*">&#123;I, cc:serial&#125;&#123;F,cc:occupation&#125;\s+\S+\s+&#123;F,xtb:orbitalenergy&#125;(\(HOMO\))?</record>
<record id="unoccupied" repeat="*">&#123;I, cc:serial&#125;\s+\S+\s+&#123;F,xtb:orbitalenergy&#125;(\(LUMO\))?</record>
<transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='unoccupied']/cml:list" elementName="cml:scalar" id="unoccupied" dictRef="cc:occupation" />
<transform process="setValue" xpath=".//cml:scalar[@id='unoccupied']" value="0.0000" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='xtb:orbitalenergy']" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='xtb:orbitalenergy']" value="nonsi:electronvolt" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:list" />