kirkwood

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	MOLCAS log
id	kirkwood
name	Kirkwood model
pattern	\s*Reaction\sField\scalculation:\sthe\sKirkwood\smodel.*
endPattern	\s*
xml:base	modules/kirkwood.xml

Input

     Reaction Field calculation: the Kirkwood model
      Dielectric Constant : 0.800E+02
      Eps_opt             : 0.100E+01
      Radius of Cavity(au): 0.475E+01
      l_Max               : 4
      Calculation type    : equilibrium 

Output text

<comment class="example.output" id="kirkwood">
        <module cmlx:templateRef="kirkwood">
            <scalar dataType="xsd:double" dictRef="m:dielectricvalue">0.800E+02</scalar>
            <scalar dataType="xsd:double" dictRef="m:epsopt">0.100E+01</scalar>
            <scalar dataType="xsd:double" dictRef="m:cavityradius" units="nonsi:angstrom">0.475E+01</scalar>
            <scalar dataType="xsd:double" dictRef="m:lmax">4</scalar>
            <scalar dataType="xsd:string" dictRef="m:calctype">equilibrium</scalar>
        </module> 
    </comment>

Template definition

<record />
<record>\s*Dielectric\sConstant\s:&#123;E,m:dielectricvalue&#125;</record>
<record>\s*Eps_opt\s*:&#123;E,m:epsopt&#125;</record>
<record>\s*Radius\sof\sCavity\(au\):&#123;E,m:cavityradius&#125;</record>
<record>\s*l_Max\s+:&#123;F,m:lmax&#125;</record>
<record>\s*Calculation\stype\s+:&#123;X,m:calctype&#125;</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='m:cavityradius']" value="nonsi:angstrom" />