zeropoint

Implementation level

Type	Status
CML extraction template
HTML5 representation

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

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

Template definition

<record repeat="1" />
<record id="zeropoint">\s*=&#123;10,&#125;+\s*&#123;F,cc:zeropoint&#125;eV.*</record>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:zeropoint']" value="nonsi:electronvolt" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />