parameters
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Turbomole control file |
id |
parameters |
name |
Control parameters |
pattern |
\s*\u0024(?i:(scfinstab|ricc2|statpt|exopt)).* |
pattern2 |
\s*\u0024(?i:(ri|rij|rir12))\s* |
endPattern |
\s*\u0024.* |
endPattern2 |
~ |
repeat |
* |
xml:base |
parameters.xml |
Input
$scfinstab rpas
Input
$rij
Input
$rir12
ansatz 2
ccsdapprox ccsd(f12)
no_f12metric
r12model B
comaprox F+K
cabs svd 1.0000E-08
examp fixed noflip
corrfac LCG
cabsingles on
Input
$ricc2
mp2
ccsd
ccsd(t)
Output text
1<comment class="example.output" id="parameters">
2 <module cmlx:templateRef="parameters">
3 <scalar dataType="xsd:string" dictRef="t:scfinstab">rpas</scalar>
4 </module>
5 </comment>
Output text
1<comment class="example.output" id="parameters2">
2 <module cmlx:templateRef="parameters">
3 <scalar dataType="xsd:string" dictRef="t:rir12">rir12</scalar>
4 </module>
5 </comment>
Output text
1<comment class="example.output" id="parameters3">
2 <module cmlx:templateRef="parameters">
3 <scalar dataType="xsd:string" dictRef="t:ri">rir12</scalar>
4 </module>
5 </comment>
Output text
1<comment class="example.output" id="parameters4">
2 <module cmlx:templateRef="parameters">
3 <scalar dataType="xsd:string" dictRef="t:ricc2">ricc2</scalar>
4 </module>
5 </comment>
Template definition
1<templateList> <template pattern="\s*\s*\u0024(?i:scfinstab).*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*"> <record>\s*\u0024(?i:scfinstab){X,t:scfinstab}</record>
2 </template> <template pattern="\s*\u0024(?i:exopt).*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*"> <record>\s*\u0024(?i:exopt){I,t:exopt}</record>
3 </template> <template id="ricc2" pattern="\s*\u0024ricc2.*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*"> <record>\s*\u0024{X,t:ricc2}</record> <record repeat="*" />
4 </template> <template pattern="\s*\u0024(?i:(ri|rij))\s*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*"> <record>\s*\u0024{X,t:ri}</record>
5 </template> <template pattern="\s*\u0024(?i:rir12)\s*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*"> <record>\s*\u0024{X,t:rir12}</record>
6 </template> <template id="statpt" pattern="\s*\u0024(?i:(statpt)).*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*"> <templateList> <template pattern="\s*(?i:(itrvec)).*" endPattern=".*" endPattern2="~"> <record>\s*(?i:(itrvec)){I,t:itrvec}</record>
7 </template>
8 </templateList> <transform process="addChild" xpath="." elementName="cml:list" id="statpt" /> <transform process="addAttribute" xpath=".//cml:list" name="cmlx:templateRef" value="parameters" /> <transform process="addAttribute" xpath=".//cml:list" name="dictRef" value="t:statpt" /> <transform process="move" xpath=".//cml:scalar" to=".//cml:list[@id='statpt']" />
9 </template>
10 </templateList>
11<transform process="pullup" xpath=".//cml:list[@id='statpt']" />
12<transform process="pullup" xpath=".//cml:list[not(@id='statpt')]/*" repeat="2" />
13<transform process="delete" xpath=".//cml:list[count(*)=0]" />
14<transform process="delete" xpath=".//cml:module[count(*)=0]" />
15<transform process="delete" xpath=".//cml:module[count(*)=0]" />