fit.test

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id fit.test
name Fit test
pattern \s*Fitstest:.*
endPattern \s*SCF:.*
endOffset 1
repeat *
xml:base results/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.

<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.

<record repeat="1" />
<templateList>  <template pattern="\s*Sum-of-Fragments.*" endPattern=".*" endOffset="0">    <record>\s*Sum-of-Fragments:{F,cc:sumfragments}</record>
        </template>  <template pattern="\s*Orthogonalized\sFragments.*" endPattern=".*" endOffset="0">    <record>\s*Orthogonalized\sFragments:{F,cc:ortho}</record>
        </template>  <template pattern="\s*SCF.*" endPattern=".*" endPattern2="~" endOffset="0">    <record>\s*SCF:{F,cc:fitscf}</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]" />