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dipole ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
iddipole
nameDipole moment
pattern\s*-+\s*$\s*DIPOLE\sMOMENT\s*$\s*-+\s*
endPattern\s*Magnitude.*$\s*
endPattern2~
endOffset1
repeat*
xml:baseelectricproperties/dipole.xml

Input ​

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.73052      -4.20537       0.24659
Nuclear contribution   :      3.48724       4.50131      -0.28886
                        -----------------------------------------
Total Dipole Moment    :      0.75672       0.29593      -0.04226
                        -----------------------------------------
Magnitude (a.u.)       :      0.81363
Magnitude (Debye)      :      2.06808

Input ​

-------------
DIPOLE MOMENT
-------------

Method             : SCF
Type of density    : Electron Density
Multiplicity       :   2
Irrep              :   0
Energy             : -1176.5639362750409873 Eh
Relativity type    : 
Basis              : AO
                                X                 Y                 Z
Electronic contribution:     81.503198503      49.233134199     134.078106141
Nuclear contribution   :    -83.454642361     -48.667435362    -137.803583290
                        -----------------------------------------
Total Dipole Moment    :     -1.951443859       0.565698837      -3.725477149
                        -----------------------------------------
Magnitude (a.u.)       :      4.243504247
Magnitude (Debye)      :     10.786130609

Output text ​

xml
<comment class="example.output" id="dipole">
        <module cmlx:templateRef="dipole">
          <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.48724 -2.73052 0.75672 4.50131 -4.20537 0.29593 -0.28886 0.24659 -0.04226</array>
          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.81363</scalar>
          <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.06808</scalar>
       </module>  
    </comment>

Template definition ​

xml
<templateList>  <template id="method" pattern="\s*Method.*" endPattern=".*">    <record>\s*Method\s*:&#123;X,o:dipolemethod&#125;</record>    <transform process="move" xpath=".//cml:scalar" to="." />    <transform process="delete" xpath=".//cml:list" />
        </template>  <template id="dipole" pattern="\s*Electronic\scontribution.*" endPattern="~">    <record>\s*Electronic\scontribution\s*:&#123;F,o:electronicX&#125;&#123;F,o:electronicY&#125;&#123;F,o:electronicZ&#125;</record>    <record>\s*Nuclear\scontribution\s*:&#123;F,o:nuclearX&#125;&#123;F,o:nuclearY&#125;&#123;F,o:nuclearZ&#125;</record>    <record repeat="1" />    <record>\s*Total\sDipole\sMoment\s*:&#123;F,o:totaldipoleX&#125;&#123;F,o:totaldipoleY&#125;&#123;F,o:totaldipoleZ&#125;</record>    <record repeat="1" />    <record>\s*Magnitude.*:&#123;F,o:magnitude&#125;</record>    <record>\s*Magnitude.*:&#123;F,o:magnitude&#125;</record>    <transform process="addUnits" xpath="(.//cml:scalar[@dictRef='o:magnitude'])[1]" value="nonsi2:au" />    <transform process="addUnits" xpath="(.//cml:scalar[@dictRef='o:magnitude'])[2]" value="nonsi2:debye" />    <transform process="moveRelative" xpath=".//cml:list[child::cml:scalar[@dictRef='o:nuclearX']]" to="../.." position="1" />    <transform process="createArray" xpath="." from=".//cml:scalar[ends-with(@dictRef,'X')]" />    <transform process="createArray" xpath="." from=".//cml:scalar[ends-with(@dictRef,'Y')]" />    <transform process="createArray" xpath="." from=".//cml:scalar[ends-with(@dictRef,'Z')]" />    <transform process="joinArrays" xpath="." from=".//cml:array" />    <transform process="addAttribute" xpath=".//cml:array" name="dictRef" value="cc:dipole" />    <transform process="move" xpath=".//cml:array" to="." />    <transform process="move" xpath=".//cml:scalar" to="." />          
        </template>

    </templateList>
<transform process="move" xpath=".//preceding::cml:module[@cmlx:templateRef='electricproperties']/cml:module[@cmlx:templateRef='method']/cml:list[@cmlx:templateRef='label'][position()=last()]" to="." />
<transform process="moveRelative" xpath=".//cml:list[@cmlx:templateRef='label']/cml:scalar[@dictRef='o:dipolemethod']" to="./following::cml:module[@cmlx:templateRef='electricproperties'][position() = last()]" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />