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

1<comment class="example.output" id="finalspenergy">
2      <module cmlx:templateRef="finalspenergy">
3         <scalar dataType="xsd:double" dictRef="cc:energy">-3947.384041263</scalar>
4      </module>
5    </comment>

Output text

1<comment class="example.output" id="finalspenergy2">
2      <module cmlx:templateRef="finalspenergy">
3         <scalar dataType="xsd:double" dictRef="cc:energy">-1339.461219357614</scalar>
4      </module>
5    </comment>

Template definition

1<record />
2<record>\s*FINAL\sSINGLE\sPOINT\sENERGY{F,cc:energy}.*</record>
3<transform process="move" xpath=".//cml:scalar[@dictRef='cc:energy']" to="." />
4<transform process="delete" xpath=".//cml:list" />