finalspenergy¶
Type | Status |
---|---|
CML extraction template | ![]() |
HTML5 representation | ![]() |
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" />