kirkwood

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id kirkwood
name Kirkwood model
pattern \s*ReactionsFieldscalc ulation:sthesKirkwoodsmodel.*
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:{E,m:dielectricvalue}</record>
<record>\s*Eps_opt\s*:{E,m:epsopt}</record>
<record>\s*Radius\sof\sCavity\(au\):{E,m:cavityradius}</record>
<record>\s*l_Max\s+:{F,m:lmax}</record>
<record>\s*Calculation\stype\s+:{X,m:calctype}</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" />