symmetry¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | symmetry |
| name | Symmetry information |
| pattern | \s*\+\+\s*Symmetry\sinformation.* |
| pattern2 | \s*\-\-\-\s*Group\sGenerators\s*\-\-\-\s* |
| endPattern | \s*\-\-\s* |
| endPattern2 | \s{10,}\S+.*$\s{0,5}\S+.* |
| endPattern3 | ~ |
| endOffset | 1 |
| repeat | * |
| xml:base | modules/symmetry.xml |
Input
++ Symmetry information:
---------------------
--- Group Generators ---
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
Character Table for D2h
E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
ag 1 1 1 1 1 1 1 1
b3u 1 -1 1 -1 1 -1 1 -1 x
b2u 1 1 -1 -1 1 1 -1 -1 y
b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
b1u 1 1 1 1 -1 -1 -1 -1 z
b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
au 1 -1 -1 1 -1 1 1 -1 I
--
Output text
<comment class="example.output" id="symmetry">
<module cmlx:templateRef="symmetry">
<scalar dataType="xsd:string" dictRef="m:symmdesc">Reflection in the yz-plane</scalar>
<scalar dataType="xsd:string" dictRef="m:symmdesc">Reflection in the xz-plane</scalar>
<scalar dataType="xsd:string" dictRef="m:symmdesc">Reflection in the xy-plane</scalar>
<module cmlx:templateRef="charactertable">
<list dictRef="m:symelemexample">
<scalar dataType="xsd:string" dictRef="m:symelemexample" />
<scalar dataType="xsd:string" dictRef="m:symelemexample">x</scalar>
<scalar dataType="xsd:string" dictRef="m:symelemexample">y</scalar>
<scalar dataType="xsd:string" dictRef="m:symelemexample">xy, Rz</scalar>
<scalar dataType="xsd:string" dictRef="m:symelemexample">z</scalar>
<scalar dataType="xsd:string" dictRef="m:symelemexample">xz, Ry</scalar>
<scalar dataType="xsd:string" dictRef="m:symelemexample">yz, Rx</scalar>
<scalar dataType="xsd:string" dictRef="m:symelemexample">I</scalar>
</list>
<scalar dataType="xsd:string" dictRef="m:symmelemdesc">D2h</scalar>
<array dataType="xsd:string" dictRef="m:symmelementrow" size="8">E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i</array>
<array dataType="xsd:string" dictRef="m:irreductiblerepcol" size="8">ag b3u b2u b1g b1u b2g b3g au</array>
<matrix cols="8" dataType="xsd:integer" dictRef="m:characters" rows="8">1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 1 -1 -1 1 1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 1 1 -1 -1 1 -1 1 1 -1</matrix>
</module>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*\-\-\-\s*Group\sGenerators\s*\-\-\-\s*" endPattern="\s*"> <record /> <record repeat="*">{X,m:symmdesc}</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template id="charactertable" pattern="\s*Character\sTable\sfor.*" endPattern=".*\S\s*$\s*" endPattern2="\s{10,}\S+.*$\s{0,5}\S+.*" endPattern3="~" endOffset="1"> <record>\s*Character\sTable\sfor{X,m:symmelemdesc}</record> <record /> <record>{1_20A,m:symmelementrow}</record> <record repeat="*">{A,m:irreductiblerepcol}{1_20I,m:characters}{X,m:symelemexample}</record>
</template>
</templateList>
<transform process="createArray" xpath=".//cml:module[@cmlx:templateRef='charactertable']" from=".//cml:scalar[@dictRef='m:irreductiblerepcol']" />
<transform process="createMatrix" xpath=".//cml:module[@cmlx:templateRef='charactertable']" from=".//cml:array[@dictRef='m:characters']" dictRef="m:characters" />
<transform process="addChild" xpath=".//cml:module[@cmlx:templateRef='charactertable']" elementName="cml:list" dictRef="m:symelemexample" />
<transform process="move" xpath=".//cml:scalar[@dictRef='m:symelemexample']" to=".//cml:module[@cmlx:templateRef='charactertable']/cml:list[@dictRef='m:symelemexample']" />
<transform process="move" xpath=".//cml:scalar[@dictRef='m:symmelemdesc']" to=".//cml:module[@cmlx:templateRef='charactertable']" />
<transform process="move" xpath=".//cml:array" to=".//cml:module[@cmlx:templateRef='charactertable']" />
<transform process="move" xpath=".//cml:matrix" to=".//cml:module[@cmlx:templateRef='charactertable']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />