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basisecp ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idbasisecp
nameECP Parameter Information
pattern\s*-{20}.*$\s*ECP\sPARAMETER\sINFORMATION.*
endPattern\s*Atom.*$\s*
endPattern2\s*$\s*-{20}.*
endPattern3\s*$\s*
endPattern4~
endOffset1
repeat*
xml:basejob/basisecp.xml

Input ​

-------------------------
ECP PARAMETER INFORMATION
-------------------------

 Group 1, Type Ru ECP SD(28,MWB) (replacing 28 core electrons, lmax=4)

Atom   0Ru   ECP group =>   1

Output text ​

xml
<comment class="example.output" id="basisecp">
        <module cmlx:templateRef="basisecp">
            <module cmlx:templateRef="basisgroups">
               <list cmlx:templateRef="group">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                     <scalar dataType="xsd:string" dictRef="o:ecptype">ECP SD(28,MWB)</scalar>
                  </list>
               </list>
            </module>
            <module cmlx:templateRef="atombasis">
               <list cmlx:templateRef="missingID">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                  </list>
               </list>
            </module>
         </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="basisgroups" pattern="\s*Group.*" endPattern="\s*" endPattern2="~">    <record id="group" repeat="*">\s*Group&#123;I,o:group&#125;,\s*Type&#123;A,cc:elementType&#125;&#123;X,o:ecptype&#125;\(replacing.*</record>
        </template>  <template id="atombasis" pattern="\s*Atom.*" endPattern=".*" endPattern2="~" repeat="*">    <record repeat="*">\s*Atom&#123;I,cc:serial&#125;&#123;A,cc:elementType&#125;ECP\sgroup\s=>&#123;I,o:group&#125;</record>
        </template>
    </templateList>