ground.state

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

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:&#123;F,t:groundenergy&#125;</record>
<transform process="pullup" repeat="1" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />