finalspenergy

Implementation level

Type	Status
CML extraction template
HTML5 representation

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&#123;F,cc:energy&#125;.*</record>
<transform process="move" xpath=".//cml:scalar[@dictRef='cc:energy']" to="." />
<transform process="delete" xpath=".//cml:list" />