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enthalpy ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
identhalpy
nameEnthalpy section
pattern\s*-{5,}\s*$\s*ENTHALPY\s*
endPattern\s*Total\sEnthalpy.*
endPattern2~
endOffset1
repeat*
xml:basejob/enthalpy.xml

Input ​

--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total free energy                 ...   -228.86048127 Eh
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...   -228.85953707 Eh

Input ​

--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total thermal energy              ...  -1339.44649229 Eh 
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...  -1339.44554808 Eh

Output text ​

xml
<comment class="example.output" id="enthalpy">
        <module cmlx:templateRef="enthalpy">
            <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-228.86048127</scalar>
            <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
            <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-228.85953707</scalar>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="enthalpy2">
        <module cmlx:templateRef="enthalpy">      
            <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1339.44649229</scalar>
            <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
            <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1339.44554808</scalar>    
        </module>     
    </comment>

Template definition ​

xml
<record repeat="6" />
<record>\s*Total\s(free|thermal)\senergy\s*\.\.\.&#123;F,o:totalfree&#125;.*</record>
<record>\s*Thermal\sEnthalpy\scorrection\s*\.\.\.&#123;F,o:thermalcorrenthalpy&#125;.*</record>
<record />
<record>\s*Total\sEnthalpy\s*\.\.\.&#123;F,o:totalenthalpy&#125;.*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />