dipole.moment

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source ADF log
id dipole.moment
pattern \s*Dipole\s*Moment.*
endPattern \s*This\smolecular\sdipole\smoment.*
endOffset 1
repeat *
xml:base results/dipole.moment.xml
Input
Dipole Moment  ***  (Debye)  ***
=============

Vector   :         0.35296978     -1.16140503     -0.40685166
Magnitude:         1.28022560

This molecular dipole moment is calculated with analytic integration
Output text
<comment class="example.output" id="dipole.moment">
        <module cmlx:templateRef="dipole.moment">
            <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.35296978 -1.16140503 -0.40685166</array>
            <scalar dataType="xsd:double" dictRef="x:dipole">1.28022560</scalar>
        </module>
    </comment>
Template definition
<record repeat="3" />
<record>\s*Vector\s*:{3F,cc:dipole}.*</record>
<record>\s*Magnitude:\s*{F, x:dipole}</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />