fit.test

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

ADF log

id

fit.test

name

Fit test

pattern

\s*Fit\stest:.*

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

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

Template definition

 1<record repeat="1" />
 2<templateList>  <template pattern="\s*Sum-of-Fragments.*" endPattern=".*" endOffset="0">    <record>\s*Sum-of-Fragments:{F,cc:sumfragments}</record>
 3        </template>  <template pattern="\s*Orthogonalized\sFragments.*" endPattern=".*" endOffset="0">    <record>\s*Orthogonalized\sFragments:{F,cc:ortho}</record>
 4        </template>  <template pattern="\s*SCF.*" endPattern=".*" endPattern2="~" endOffset="0">    <record>\s*SCF:{F,cc:fitscf}</record>
 5        </template>
 6    </templateList>
 7<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
 8<transform process="delete" xpath=".//cml:list[count(*)=0]" />
 9<transform process="delete" xpath=".//cml:list[count(*)=0]" />
10<transform process="delete" xpath=".//cml:module[count(*)=0]" />