coupledClusterEnergy

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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

Template definition

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