finalspenergy

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id finalspenergy
name Final Single Point Energy
pattern \s*-{20,}.*$s*FINALsSINGLEsPOINTsENERGY.*
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" />