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orbital.energies ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceADF log
idorbital.energies
nameOrbital Energies, all Irreps
pattern\s+Orbital\sEnergies,\sall\sIrreps\s*
endPattern(\s*\S+\s*){5}+\s*$\s*
endOffset1
repeat*
xml:baseresults/orbital.energies.xml

Input ​

 Orbital Energies, all Irreps
 ========================================

 Irrep        no.  (spin)   Occup              E (au)                E (eV)
 ---------------------------------------------------------------------------
 F             1            14.00       -0.36757674632897E+00       -10.0023
 S             1             2.00       -0.17807967614530E+00        -4.8458
 D             1             1.00       -0.65673904079374E-01        -1.7871
 P             1             0.00       -0.21381529425854E-01        -0.5818
 S             2             0.00        0.26879232235995E-01         0.7314
 D             2             0.00        0.59810837659445E-01         1.6275
 S             3             0.00        0.41593031488421E+00        11.3180
 D             3             0.00        0.55856291553914E+00        15.1993
 F             2             0.00        0.12445144510448E+01        33.8650
 F             3             0.00        0.10105604536582E+02       274.9875
 S             4             0.00        0.28122880530536E+04     76526.2516

Output text ​

xml
<comment class="example.output" id="orbital.energies">
        <module cmlx:lineCount="16" cmlx:templateRef="orbital.energies">
          <list cmlx:lineCount="11" cmlx:templateRef="energies">
            <array dataType="xsd:string" dictRef="cc:irrep" size="11">F S D P S D S D F F S</array>
            <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 1 1 1 2 2 3 3 2 3 4</array>
            <array dataType="xsd:double" dictRef="cc:occup" size="11">14.0 2.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
            <array dataType="xsd:double" dictRef="cc:energy" units="nonsi:electronvolt" size="11">-10.0023 -4.8458 -1.7871 -0.5818 0.7314 1.6275 11.318 15.1993 33.865 274.9875 76526.2516</array>
          </list>
        </module>
    </comment>

Template definition ​

xml
<record repeat="5" />
<record id="energies" repeat="*" makeArray="true">&#123;A,cc:irrep&#125;&#123;I,cc:serial&#125;&#123;F,cc:occup&#125;\s+\S+\s+&#123;F,cc:energy&#125;</record>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />