ground.state¶
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Attribute | Value |
---|---|
source | Turbomole log |
id | ground.state |
name | Ground state |
pattern | \s*Ground\sstate.* |
endPattern | \sTotal\senergy.* |
endOffset | 1 |
xml:base | ground.state.xml |
Input
Ground state
Total energy: -2746.335418094000
Output text
<comment class="example.output" id="ground.state">
<module cmlx:lineCount="4" cmlx:templateRef="ground.state">
<scalar dataType="xsd:double" dictRef="t:groundenergy">-2746.335418094</scalar>
</module>
</comment>
Template definition
<record repeat="3" />
<record id="energy">\s*Total\senergy:{F,t:groundenergy}</record>
<transform process="pullup" repeat="1" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />