enthalpy

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id enthalpy
name Enthalpy section
pattern \s*-{5,}s*$s*ENTHALPYs*
endPattern \s*TotalsEnthalpy.*
endPattern2 ~
endOffset 1
repeat *
xml:base job/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

Output text.

<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>

Template definition.

<record repeat="6" />
<record>\s*Total\sfree\senergy\s*\.\.\.{F,o:totalfree}.*</record>
<record>\s*Thermal\sEnthalpy\scorrection\s*\.\.\.{F,o:thermalcorrenthalpy}.*</record>
<record />
<record>\s*Total\sEnthalpy\s*\.\.\.{F,o:totalenthalpy}.*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />