totalenergy

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id totalenergy
name Total SCF energy
pattern s*-+.*$s*TOTALsSCFsENERGYs*
endPattern \s+*{5,}.*
endPattern2 -+.*$S+.*$-+.*
endOffset 0
xml:base job/energies/total.xml

Input.

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :         -228.92495871 Eh           -6229.36482 eV

Components:
Nuclear Repulsion  :          120.17448994 Eh            3270.11412 eV
Electronic Energy  :         -349.09944865 Eh           -9499.47894 eV

One Electron Energy:         -550.00631780 Eh          -14966.43279 eV
Two Electron Energy:          200.90686915 Eh            5466.95384 eV

Virial components:
Potential Energy   :         -455.74150374 Eh          -12401.35679 eV
Kinetic Energy     :          226.81654504 Eh            6171.99197 eV
Virial Ratio       :            2.00929568


DFT components:
N(Alpha)           :       16.000004642086 electrons
N(Beta)            :       16.000004642086 electrons
N(Total)           :       32.000009284172 electrons
E(X)               :      -28.295324961944 Eh
E(C)               :       -1.174635717062 Eh
E(XC)              :      -29.469960679007 Eh

---------------

Output text.

<comment class="example.output" id="final">
        <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
           <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-228.92495871</scalar>
           <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">120.17448994</scalar>
           <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-349.09944865</scalar>
           <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-550.00631780</scalar>
           <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">200.90686915</scalar>
           <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-455.74150374</scalar>
           <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">226.81654504</scalar>
           <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00929568</scalar>
           <list id="dftcomponents">
              <scalar dataType="xsd:double" dictRef="cc:alphae">16.000004642086</scalar>
              <scalar dataType="xsd:double" dictRef="cc:betae">16.000004642086</scalar>
              <scalar dataType="xsd:double" dictRef="cc:totale">32.000009284172</scalar>
              <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-28.295324961944</scalar>
              <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-1.174635717062</scalar>
              <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-29.469960679007</scalar>
           </list>
        </module>
    </comment>

Template definition.

<record repeat="4" />
<record>\s*Total\sEnergy\s*:{F,cc:totalener}Eh.*</record>
<record repeat="2" />
<record>\s*Nuclear\sRepulsion\s*:{F,cc:nucrepener}Eh.*</record>
<record>\s*Electronic\sEnergy\s*:{F,cc:electener}Eh.*</record>
<record repeat="*">\s*COSMO\(ediel\)\s*:{F,cc:cosmoener}Eh.*</record>
<record repeat="*">\s*</record>
<record>\s*One\sElectron\sEnergy\s*:{F,cc:oneelecener}Eh.*</record>
<record>\s*Two\sElectron\sEnergy\s*:{F,cc:twoeener}Eh.*</record>
<record repeat="*">\s*CPCM\sDielectric\s*:{F,o:cpcmener}Eh.*</record>
<record repeat="2" />
<record>\s*Potential\sEnergy\s*:{F,cc:potentialEnergy}Eh.*</record>
<record>\s*Kinetic\sEnergy\s*:{F,cc:kineticenergy}Eh.*</record>
<record>\s*Virial\sRatio\s*:{F,o:vircoeff}</record>
<transform process="addUnits" xpath=".//cml:scalar[not(@dictRef = 'o:vircoeff')]" value="nonsi:hartree" />
<templateList>  <template id="dftcomponents" pattern="\s*DFT\scomponents\:\s*" endPattern="\s*" endPattern2="~">    <record repeat="1" />    <record>\s*N\(Alpha\)\s*:{F,cc:alphae}electrons\s*</record>    <record>\s*N\(Beta\)\s*:{F,cc:betae}electrons\s*</record>    <record>\s*N\(Total\)\s*:{F,cc:totale}electrons\s*</record>    <record>\s*E\(X\)\s*:{F,o:exchangeener}Eh\s*</record>    <record>\s*E\(C\)\s*:{F,o:correlationener}Eh\s*</record>    <record>\s*E\(XC\)\s*:{F,o:xcener}Eh\s*</record>    <transform process="addChild" xpath="." elementName="cml:list" id="dftcomponents" />    <transform process="move" xpath=".//cml:list/cml:scalar" to="./cml:list[@id='dftcomponents']" />
        </template>
    </templateList>
<transform process="move" xpath="./cml:list/cml:scalar" to="." />
<transform process="move" xpath=".//cml:list[@id='dftcomponents']" to="." />
<transform process="delete" xpath="./cml:list[@cmlx:templateRef='missingID']" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:exchangeener']" value="nonsi:hartree" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:correlationener']" value="nonsi:hartree" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:xcener']" value="nonsi:hartree" />
<transform process="delete" xpath=".//cml:module" />