properties

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id properties
pattern \s*Expectationsv aluessofsvarioussproperties.*
pattern2 \s*(?:++ )?s*Moleculars[Pp]roperties:.*
endPattern \s*–s*
endPattern2 .*ZZ=.*$s*((?!In).)+
endPattern3 ~
repeat *
endOffset 1
xml:base modules/properties/properties.xml

Comment.

   Expectation values of various properties:
   -----------------------------------------
...
--

Input.

      Expectation values of various properties for root number: 1
      -----------------------------------------------------------



++       Molecular Properties:
      ---------------------


      Dipole Moment (Debye):
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0417               Z=    0.0000           Total=    0.0417
      Quadrupole Moment (Debye*Ang):
      Origin of the operator (Ang)=    0.0000   -0.0011    0.0000
                    XX= -100.0019              XY=    0.0000              XZ=   -8.0446              YY=  -37.1367
                    YZ=    0.0000              ZZ=  -96.3868
      In traceless form (Debye*Ang)
                    XX=  -33.2401              XY=    0.0000              XZ=  -12.0670              YY=   61.0576
                    YZ=    0.0000              ZZ=  -27.8175
--

Output text.

<comment class="example.output" id="properties">
        <module cmlx:templateRef="properties">
            <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
            <module cmlx:templateRef="mol.props">
               <list cmlx:templateRef="dipole">
                  <array dataType="xsd:double" dictRef="m:dipole" size="3">0.0000 0.0417 0.0000</array>
                  <scalar dataType="xsd:double" dictRef="m:total">0.0417</scalar>
                  <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
               </list>
               <list cmlx:templateRef="quadrupole">
                  <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-100.0019 0.0000 -8.0446 -37.1367 0.0000 -96.3868</array>
                  <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 -0.0011 0.0000</array>
                  <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">-33.2401 0.0000 -12.0670 61.0576 0.0000 -27.8175</array>
               </list>
            </module>
         </module>
    </comment>

Template definition.

<xi:include href="modules/properties/prop.root.xml" />
<xi:include href="modules/properties/mol.props.xml" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:rootnumber']" repeat="2" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='root']" />
<transform process="addChild" id="root" xpath="." elementName="cml:scalar" dictRef="m:rootnumber" value="$string((preceding-sibling::cml:module[@cmlx:templateRef='caspt2.root'])[last()]//cml:scalar/text())" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='m:rootnumber' and not(text())]" />