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fit.test ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceADF log
idfit.test
nameFit test
pattern\s*Fit\stest:.*
endPattern\s*SCF:.*
endOffset1
repeat*
xml:baseresults/fit.test.xml

Input ​

 Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
         Sum-of-Fragments:                             0.00000604855883
         Orthogonalized Fragments:                     0.01126932738939
         SCF:                                          0.00379056264226

Output text ​

xml
<comment class="example.output" id="fit.test"> 
        <module cmlx:lineCount="4" cmlx:templateRef="fit.test">
            <scalar dataType="xsd:double" dictRef="cc:sumfragments">6.04855883E-6</scalar>
            <scalar dataType="xsd:double" dictRef="cc:ortho">0.01126932738939</scalar>
            <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00379056264226</scalar>
        </module>
    </comment>

Template definition ​

xml
<record repeat="1" />
<templateList>  <template pattern="\s*Sum-of-Fragments.*" endPattern=".*" endOffset="0">    <record>\s*Sum-of-Fragments:&#123;F,cc:sumfragments&#125;</record>
        </template>  <template pattern="\s*Orthogonalized\sFragments.*" endPattern=".*" endOffset="0">    <record>\s*Orthogonalized\sFragments:&#123;F,cc:ortho&#125;</record>
        </template>  <template pattern="\s*SCF.*" endPattern=".*" endPattern2="~" endOffset="0">    <record>\s*SCF:&#123;F,cc:fitscf&#125;</record>
        </template>               
    </templateList>
<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />