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parameters ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole control file
idparameters
nameControl parameters
pattern\s*\u0024(?i:(scfinstab|ricc2|statpt|exopt)).*
pattern2\s*\u0024(?i:(ri|rij|rir12))\s*
endPattern\s*\u0024.*
endPattern2~
repeat*
xml:baseparameters.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 ​

xml
<comment class="example.output" id="parameters">
        <module cmlx:templateRef="parameters">
            <scalar dataType="xsd:string" dictRef="t:scfinstab">rpas</scalar>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="parameters2">
        <module cmlx:templateRef="parameters">
            <scalar dataType="xsd:string" dictRef="t:rir12">rir12</scalar>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="parameters3">
        <module cmlx:templateRef="parameters">
            <scalar dataType="xsd:string" dictRef="t:ri">rir12</scalar>
        </module> 
    </comment>

Output text ​

xml
<comment class="example.output" id="parameters4">
        <module cmlx:templateRef="parameters">
            <scalar dataType="xsd:string" dictRef="t:ricc2">ricc2</scalar>
        </module> 
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*\s*\u0024(?i:scfinstab).*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*">    <record>\s*\u0024(?i:scfinstab)&#123;X,t:scfinstab&#125;</record>
        </template>  <template pattern="\s*\u0024(?i:exopt).*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*">    <record>\s*\u0024(?i:exopt)&#123;I,t:exopt&#125;</record>
        </template>  <template id="ricc2" pattern="\s*\u0024ricc2.*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*">    <record>\s*\u0024&#123;X,t:ricc2&#125;</record>    <record repeat="*" />
        </template>  <template pattern="\s*\u0024(?i:(ri|rij))\s*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*">    <record>\s*\u0024&#123;X,t:ri&#125;</record>
        </template>  <template pattern="\s*\u0024(?i:rir12)\s*" endPattern="\s*\u0024.*" endPattern2="~" repeat="*">    <record>\s*\u0024&#123;X,t:rir12&#125;</record>
        </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))&#123;I,t:itrvec&#125;</record>
                </template>
            </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']" />      
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:list[@id='statpt']" />
<transform process="pullup" xpath=".//cml:list[not(@id='statpt')]/*" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />