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coupledClusterEnergy ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idcoupledClusterEnergy
pattern\s*-{15,}$\s*COUPLED\sCLUSTER\sENERGY\s*
endPattern\s*$\s*-{15,}
endPattern2\s*\*{20,}\s*
endPattern3~
xml:baseci/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 ​

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

Template definition ​

xml
<record repeat="4" />
<record>\s*E\(0\)\s*\.\.\.&#123;F,o:e0&#125;</record>
<record>\s*E\(CORR\)\s*\.\.\.&#123;F,o:ecorr&#125;</record>
<record>\s*E\(TOT\)\s*\.\.\.&#123;F,o:etot&#125;</record>
<record>\s*T1\sdiagnostic\s*\.\.\.&#123;F,o:t1diag&#125;</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />