molecular.orbitals.statistics¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | molecular.orbitals.statistics |
| name | Molecular orbital statistic section |
| pattern | \s*Molecular\sOrbital\sStatistic:\s* |
| endPattern | \s*all\stogether\s*:.*$\s*-{20,}\s* |
| endOffset | 2 |
| repeat | * |
| xml:base | molecularorbitals/molecular.orbital.statistic.xml |
Input
Molecular Orbital Statistic:
============================
---------------------
irred. repres.: a
---------------------
frozen occupied: 0
active occupied: 16
active virtual : 132
frozen virtual : 0
---------------------
-----------------------------
orbitals in total:
-----------------------------
frozen occupied : 0
active occupied : 16
active virtual : 132
frozen virtual : 0
all together : 148
-----------------------------
Output text
<comment class="example.output" name="molecular.orbitals.statistics">
<module cmlx:templateRef="molecular.orbitals.statistics">
<scalar dataType="xsd:integer" dictRef="t:frozenocc">0</scalar>
<scalar dataType="xsd:integer" dictRef="t:activeocc">16</scalar>
<scalar dataType="xsd:integer" dictRef="t:activevirt">132</scalar>
<scalar dataType="xsd:integer" dictRef="t:frozenvirt">0</scalar>
<scalar dataType="xsd:integer" dictRef="t:orbitalsum">148</scalar>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*orbitals\sin\stotal:\s*" endPattern="\s*all\stogether\s*:.*$\s*-{20,}\s*" endOffset="1"> <record repeat="2" /> <record>\s*frozen\soccupied\s*:{I,t:frozenocc}</record> <record>\s*active\soccupied\s*:{I,t:activeocc}</record> <record>\s*active\svirtual\s*:{I,t:activevirt}</record> <record>\s*frozen\svirtual\s*:{I,t:frozenvirt}</record> <record>\s*all\stogether\s*:{I,t:orbitalsum}</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" /> <transform process="delete" xpath=".//cml:list" /> <transform process="delete" xpath=".//cml:list" />
</template>
</templateList>