ground.state

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id ground.state
name Ground state
pattern \s*Groundsstate.*
endPattern \sTotalsenergy.*
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" />