coupledClusterEnergy

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id coupledClusterEnergy
pattern \s*-{15,}$\s*COUPLED\sCLUSTER\sENERGY\s*
endPattern \s*$\s*-{15,}
endPattern2 \s*\*{20,}\s*
endPattern3 ~
xml:base ci/coupledcluster.xml

Input.

----------------------
COUPLED CLUSTER ENERGY
----------------------

E(0)                                       ...   -227.635883412
E(CORR)                                    ...     -0.665826163
E(TOT)                                     ...   -228.301709575
Singles Norm <S|S>**1/2                    ...      0.074835151
T1 diagnostic                              ...      0.015275661

------------------

Output text.

<comment class="example.output" id="coupledClusterEnergy">
        <module cmlx:templateRef="coupledClusterEnergy">
            <scalar dataType="xsd:double" dictRef="o:t1diag">0.015275661</scalar>
        </module>
    </comment>

Template definition.

<record repeat="4" />
<record>\s*E\(0\)\s*\.\.\.{F,o:e0}</record>
<record>\s*E\(CORR\)\s*\.\.\.{F,o:ecorr}</record>
<record>\s*E\(TOT\)\s*\.\.\.{F,o:etot}</record>
<record>\s*T1\sdiagnostic\s*\.\.\.{F,o:t1diag}</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />