l716.zeropoint

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l716.zeropoint

name

Zero-point correction

repeat

*

pattern

\s*Zero-point correction.*

endPattern

\s*

endOffset

1

xml:base

l716/l716.zeropoint.xml

Input

Zero-point correction=                           0.045230 (Hartree/Particle)
Thermal correction to Energy=                    0.048094
Thermal correction to Enthalpy=                  0.049039
Thermal correction to Gibbs Free Energy=         0.027907
Sum of electronic and zero-point Energies=            -40.473159
Sum of electronic and thermal Energies=               -40.470295
Sum of electronic and thermal Enthalpies=             -40.469351
Sum of electronic and thermal Free Energies=          -40.490482

Output text

 1<comment class="example.output" id="l716.zeropoint">
 2    <module cmlx:templateRef="l716.zeropoint">
 3      <scalar dataType="xsd:string" dictRef="cc:zpe.correction" units="nonsi:hartree">0.04523</scalar>
 4      <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.048094</scalar>
 5      <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.049039</scalar>
 6      <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.027907</scalar>
 7      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-40.473159</scalar>
 8      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-40.470295</scalar>
 9      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-40.469351</scalar>
10      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-40.490482</scalar>
11    </module>
12  </comment>

Template definition

 1<record id="zeropoint" repeat="*">{X,x:name}=\s*{F,x:value}.*</record>
 2<transform process="createNameValue" xpath="./cml:list/cml:list" name=".//cml:scalar[@dictRef='x:name']" value=".//cml:scalar[@dictRef='x:value']" />
 3<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
 4<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Zero-point correction']" value="cc:zpe.correction" />
 5<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Thermal correction to Energy']" value="cc:zpe.thermalcorrener" />
 6<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Thermal correction to Enthalpy']" value="cc:zpe.thermalcorrenthalpy" />
 7<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Thermal correction to Gibbs Free Energy']" value="cc:zpe.thermalcorrgfe" />
 8<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and zero-point Energies']" value="cc:zpe.sumelectzpe" />
 9<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and thermal Energies']" value="cc:zpe.sumelectthermal" />
10<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and thermal Enthalpies']" value="cc:zpe.sumelectthermalent" />
11<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and thermal Free Energies']" value="cc:zpe.sumelectthermalfe" />
12<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
13<transform process="delete" xpath=".//cml:list[count(*)=0]" />
14<transform process="delete" xpath=".//cml:list[count(*)=0]" />