finalspenergy

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Orca log
id finalspenergy
name Final Single Point Energy
pattern \s*-{20,}.*$\s*FINAL\sSINGLE\sPOINT\sENERGY.*
endPattern \s*
repeat *
xml:base job/energies/final.xml
Input
-------------------------   ----------------
FINAL SINGLE POINT ENERGY    -3947.384041263
-------------------------   ----------------
Input
-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1339.461219357614   (SCF not fully converged!)
-------------------------   --------------------
Output text
<comment class="example.output" id="finalspenergy">
      <module cmlx:templateRef="finalspenergy">
         <scalar dataType="xsd:double" dictRef="cc:energy">-3947.384041263</scalar>
      </module>
    </comment>
Output text
<comment class="example.output" id="finalspenergy2">
      <module cmlx:templateRef="finalspenergy">
         <scalar dataType="xsd:double" dictRef="cc:energy">-1339.461219357614</scalar>
      </module>
    </comment>
Template definition
<record />
<record>\s*FINAL\sSINGLE\sPOINT\sENERGY{F,cc:energy}.*</record>
<transform process="move" xpath=".//cml:scalar[@dictRef='cc:energy']" to="." />
<transform process="delete" xpath=".//cml:list" />