quadrupole

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	xTB log
id	quadrupole
name	Molecular quadrupole
pattern	\s*molecular\squadrupole.*
endPattern	\s*
endOffset	0
xml:base	properties/quadrupole.xml

Input

molecular quadrupole (traceless):
                xx          xy          yy          xz          yz          zz
 q only:        0.416       0.000      -0.153       0.000       0.000      -0.264
  q+dip:        0.162       0.000       0.178       0.000      -0.000      -0.341
   full:        0.196       0.000       0.520       0.000      -0.000      -0.716

Output text

<comment class="example.output" id="quadrupole">
        <module cmlx:templateRef="quadrupole">
            <array dataType="xsd:double" dictRef="xtb:quadrupoleq" size="6">0.416 0.000 -0.153 0.000 0.000 -0.264</array>
            <array dataType="xsd:double" dictRef="xtb:quadrupoleqdip" size="6">0.162 0.000 0.178 0.000 -0.000 -0.341</array>
            <array dataType="xsd:double" dictRef="xtb:quadrupolefull" size="6">0.196 0.000 0.520 0.000 -0.000 -0.716</array>
         </module>
    </comment>

Template definition

<record repeat="2" />
<record>\s*q\sonly:&#123;1_6F, xtb:quadrupoleq&#125;</record>
<record>\s*q\+dip:&#123;1_6F, xtb:quadrupoleqdip&#125;</record>
<record>\s*full:&#123;1_6F, xtb:quadrupolefull&#125;</record>
<transform process="move" xpath=".//cml:array" to="." />
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list" />