energy ​
Implementation level ​
Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Template attributes ​
Attribute | Value |
---|---|
source | VASP outcar |
id | energy |
name | Energy section |
pattern | \s*FREE\sENERGIE\sOF\sTHE\sION-ELECTRON\sSYSTEM\s\(eV\).* |
endPattern | \s*energy\s*without\sentropy.* |
endOffset | 1 |
repeat | * |
xml:base | energy.xml |
Input ​
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -566.22302844 eV
energy without entropy= -566.22206374 energy(sigma->0) = -566.22254609
Output text ​
xml
<comment class="example.output" id="energy">
<module cmlx:templateRef="energies">
<scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-566.22302844</scalar>
<scalar dataType="xsd:double" dictRef="v:noEntropyEnergy" units="nonsi:electronvolt">-566.22206374</scalar>
<scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-566.22254609</scalar>
</module>
</comment>
Template definition ​
xml
<templateList> <template id="energies" pattern="\s*FREE\sENERGIE\sOF\sTHE\sION-ELECTRON\sSYSTEM\s\(eV\).*" endPattern="\s*energy\s*without\sentropy.*" endOffset="1"> <record repeat="2" /> <record>\s*free\s*energy\s*TOTEN\s*={F,cc:freeEnergy}.*</record> <record repeat="1" /> <record>\s*energy\s*without\s*entropy={F,v:noEntropyEnergy}energy\(sigma->0\)\s*={F,cc:e0}</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:list/cml:scalar" />
<transform process="delete" xpath=".//cml:list" repeat="2" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />