energy¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | energy |
| name | Final energies section |
| pattern | \s*\*{10,}\s*$\s*\*\s*\*\s*$\s*\*\s+RHF\s+energy.* |
| endPattern | \s*\*{10,}\s* |
| endOffset | 1 |
| repeat | * |
| xml:base | energy.xml |
Input
*********************************************************************
* *
* RHF energy : -227.9061850367 *
* CCSD correlation energy : -0.8835141933 *
* E4 doubles and triples contribution : -0.0356016214 *
* E5 singles and triples contribution : 0.0019555922 *
* total correlation energy : -0.9171602226 *
* *
* Final CCSD(T) energy : -228.8233452593 *
* *
* D1 diagnostic (CCSD) : 0.0560 *
* *
*********************************************************************
Input
*********************************************************************
* *
* RHF energy : -227.9061850367 *
* MP2 correlation energy (doubles) : -0.8639282496 *
* *
* Final MP2 energy : -228.7701132863 *
* *
* E(S) = -0.5531547215 E(T) = -0.3107735281 *
* E(OS) = -0.6567458975 E(SS) = -0.2071823521 *
* *
* SCS-MP2 energy : -228.7633408977 *
* (computed with C(OS) = 1.2000 and C(SS) = 0.3333) *
* *
* SOS-MP2 energy : -228.7599547035 *
* (computed with C(OS) = 1.3000) *
* *
* Norm of MP1 T2 amplitudes : 0.2766656730 *
* *
*********************************************************************
Input
*********************************************************************
* *
* RHF energy : -227.9061850367 *
* correlation energy : -0.8835141933 *
* *
* Final CCSD energy : -228.7896992300 *
* *
* D1 diagnostic : 0.0560 *
* *
*********************************************************************
Output text
<comment class="example.output" id="energy">
<module cmlx:templateRef="energy">
<scalar dataType="xsd:double" dictRef="t:rhfEnergy" units="nonsi:hartree">-227.9061850367</scalar>
<module dictRef="CCSD(T)">
<scalar dataType="xsd:double" dictRef="t:finalEnergy" units="nonsi:hartree">-228.8233452593</scalar>
</module>
<scalar dataType="xsd:double" dictRef="t:d1diagnostic">0.0560</scalar>
</module>
</comment>
Output text
<comment class="example.output" id="energy2">
<module cmlx:templateRef="energy">
<scalar dataType="xsd:double" dictRef="t:rhfEnergy" units="nonsi:hartree">-227.9061850367</scalar>
<module dictRef="MP2">
<scalar dataType="xsd:double" dictRef="t:finalEnergy" units="nonsi:hartree">-228.7701132863</scalar>
</module>
</module>
</comment>
Output text
<comment class="example.output" id="energy3">
<module cmlx:templateRef="energy">
<scalar dataType="xsd:double" dictRef="t:rhfEnergy" units="nonsi:hartree">-227.9061850367</scalar>
<module dictRef="CCSD">
<scalar dataType="xsd:double" dictRef="t:finalEnergy" units="nonsi:hartree">-228.7896992300</scalar>
</module>
</module>
</comment>
Template definition
<templateList> <template name="rhfenergy" pattern="\s*\*\s+RHF\s+energy\s+:.*" endPattern=".*" endPattern2="~" endOffset="0"> <record>\s*\*\s+RHF\s+energy\s+:{F,t:rhfEnergy}\*</record>
</template> <template name="finalenergy" pattern="\s*\*\s+Final.*energy.*" endPattern=".*" endPattern2="~" endOffset="0"> <record>\s*\*\s+Final\s*{A,t:module}\s*energy\s+:{F,t:finalEnergy}.*</record> <transform process="addAttribute" xpath="." name="dictRef" value="$string(.//cml:scalar[@dictRef='t:module']/text())" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='t:finalEnergy']" repeat="2" /> <transform process="delete" xpath=".//cml:list" />
</template> <template name="d1diagnostic" pattern="\s*\*\s+D1\sdiagnostic\s\(CCSD\)\s+:.*" endPattern=".*" endPattern2="~" endOffset="0"> <record>\s*\*\s+D1\sdiagnostic\s\(CCSD\)\s+:{F,t:d1diagnostic}\*</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:list/cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:finalEnergy']" value="nonsi:hartree" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='t:rhfEnergy']" value="nonsi:hartree" />