ground.state

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

1<comment class="example.output" id="ground.state">
2        <module cmlx:lineCount="4" cmlx:templateRef="ground.state">
3            <scalar dataType="xsd:double" dictRef="t:groundenergy">-2746.335418094</scalar>
4        </module>
5    </comment>

Template definition

1<record repeat="3" />
2<record id="energy">\s*Total\senergy:{F,t:groundenergy}</record>
3<transform process="pullup" repeat="1" xpath=".//cml:scalar" />
4<transform process="delete" xpath=".//cml:list" />