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entropy ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
identropy
nameEntropy section
pattern\s*-{5,}\s*$\s*ENTROPY\s*
endPattern\s*Final\sentropy.*
endPattern2~
endOffset1
repeat*
xml:basejob/entropy.xml

Input ​

-------
ENTROPY
-------

The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
     S(el)   - electronic entropy
     S(vib)  - vibrational entropy
     S(rot)  - rotational entropy
     S(trans)- translational entropy
The entropies will be listed as multiplied by the temperature to get
units of energy

Electronic entropy                ...      0.00000000 Eh      0.00 kcal/mol
Vibrational entropy               ...      0.01145345 Eh      7.19 kcal/mol
Rotational entropy                ...      0.01393377 Eh      8.74 kcal/mol
Translational entropy             ...      0.01936984 Eh     12.15 kcal/mol
-----------------------------------------------------------------------
Final entropy term                ...      0.04475706 Eh     28.09 kcal/mol

Output text ​

xml
<comment class="example.output" id="entropy">
        <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
            <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
            <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.01145345</scalar>
            <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01393377</scalar>
            <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01936984</scalar>
            <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.04475706</scalar>
        </module>
    </comment>

Template definition ​

xml
<record repeat="*">((?!Electronic).)*</record>
<record>\s*Electronic\sentropy\s+\.&#123;3,&#125;\s+&#123;F,cc:elect&#125;.*</record>
<record>\s*Vibrational\sentropy\s+\.&#123;3,&#125;\s+&#123;F,cc:vibrat&#125;.*</record>
<record>\s*Rotational\sentropy\s+\.&#123;3,&#125;\s+&#123;F,cc:rotat&#125;.*</record>
<record>\s*Translational\sentropy\s+\.&#123;3,&#125;\s+&#123;F,cc:transl&#125;.*</record>
<record />
<record>\s*Final\sentropy\sterm\s+\.&#123;3,&#125;\s+&#123;F,o:total&#125;.*</record>
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />