zeropoint

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id zeropoint
name Zero-point energy
pattern \s*Zero-PointsEnergy.*
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*={10,}+\s*{F,cc:zeropoint}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]" />