totalenergy¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | totalenergy |
| name | Total SCF energy |
| pattern | \s*-+.*$\s*TOTAL\sSCF\sENERGY\s* |
| endPattern | \s+\*{5,}.* |
| endPattern2 | \-+.*$\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
---------------
Input
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -3796.80553581 Eh -103316.33113 eV
Components:
Nuclear Repulsion : 2238.34142232 Eh 60908.36662 eV
Electronic Energy : -6035.14695814 Eh -164224.69775 eV
One Electron Energy: -9672.23819548 Eh -263194.98187 eV
Two Electron Energy: 3637.09123734 Eh 98970.28412 eV
Max COSX asymmetry : 0.00000043 Eh 0.00001 eV
Virial components:
Potential Energy : -7591.32951133 Eh -206570.57785 eV
Kinetic Energy : 3794.52397551 Eh 103254.24672 eV
Virial Ratio : 2.00060128
DFT components:
N(Alpha) : 89.999968770854 electrons
N(Beta) : 85.999966063689 electrons
N(Total) : 175.999934834543 electrons
E(X) : -179.462545447663 Eh
E(C) : -7.917251270004 Eh
E(XC) : -187.379796717667 Eh
DFET-embed. en. : 0.000000000000 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>
Output text
<comment class="example.output" id="final2">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3796.80553581</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2238.34142232</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6035.14695814</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-9672.23819548</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3637.09123734</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-7591.32951133</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">3794.52397551</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00060128</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">89.999968770854</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">85.999966063689</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">175.999934834543</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-179.462545447663</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-7.917251270004</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-187.379796717667</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*Max\sCOSX\sasymmetry.*</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" />