energy

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source VASP outcar
id energy
name Energy section
pattern \s*FREEsENERGIEsOFsTHE sION-ELECTRONsSYSTEMs(eV).*
endPattern \s*energys*withoutsentropy.*
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.

<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.

<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" />