zeropoint

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

ADF log

id

zeropoint

name

Zero-point energy

pattern

\s*Zero-Point\sEnergy.*

endPattern

\s*

endOffset

0

repeat

*

xml:base

frequencyanalysis/zeropoint.xml

Input

Zero-Point Energy :      0.500175 a.u.
===================     13.610451 eV
(imaginary frequencies were excluded from the summation)

Output text

1<comment class="example.output" id="zeropoint">
2        <module cmlx:templateRef="zeropoint">
3            <scalar dataType="xsd:double" dictRef="cc:zeropoint" units="nonsi:electronvolt">13.610451</scalar>
4        </module>
5    </comment>

Template definition

1<record repeat="1" />
2<record id="zeropoint">\s*={10,}+\s*{F,cc:zeropoint}eV.*</record>
3<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:zeropoint']" value="nonsi:electronvolt" />
4<transform process="pullup" xpath=".//cml:scalar" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:module[count(*)=0]" />