symmetry

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Turbomole log
id	symmetry
name	Symmetry information
pattern	\s*symmetry\sgroup\sof\sthe\smolecule.*
endPattern	\s*maximum\snumber\sof\sshells\swhich\sare\srelated\sby\ssymmetry.*
endOffset	1
xml:base	symmetry.xml

Input

symmetry group of the molecule :   d5h

the group has the following generators :
  c5(z)
  c2(x)
  mirror plane sigma(xy)

  20 symmetry operations found

there are 8 real representations :   a1'  a2'  e1'  e2'  a1"  a2"  e1"  e2"

maximum number of shells which are related by symmetry : 10

Output text

<comment class="example.output" id="symmetry">
        <module cmlx:lineCount="8" cmlx:templateRef="symmetry">
          <scalar dataType="xsd:string" dictRef="t:symmetryGroup">d5h</scalar>
          <list cmlx:lineCount="3" cmlx:templateRef="generators">
            <scalar dataType="xsd:string" dictRef="t:generators">c5(z)</scalar>
            <scalar dataType="xsd:string" dictRef="t:generators">c2(x)</scalar>
            <scalar dataType="xsd:string" dictRef="t:generators">mirror plane sigma(xy)</scalar>
          </list>
        </module>
    </comment>

Template definition

<record>\s*symmetry\sgroup\sof\sthe\smolecule\s:{X,t:symmetryGroup}</record>
<record repeat="2" />
<templateList>  <template id="generators" pattern="\s*\S+\s*" endPattern="\s*">    <record repeat="*">\s*{X,t:generators}\s*</record>
        </template>
    </templateList>
<record repeat="*" />
<transform process="createList" xpath=".//cml:module[@cmlx:templateRef='generators']" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />