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energy ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceTurbomole log
idenergy
nameFinal energies section
pattern\s*\*{10,}\s*$\s*\*\s*\*\s*$\s*\*\s+RHF\s+energy.*
endPattern\s*\*{10,}\s*
endOffset1
repeat*
xml:baseenergy.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 ​

xml
<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 ​

xml
<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 ​

xml
<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 ​

xml
<templateList>  <template name="rhfenergy" pattern="\s*\*\s+RHF\s+energy\s+:.*" endPattern=".*" endPattern2="~" endOffset="0">    <record>\s*\*\s+RHF\s+energy\s+:&#123;F,t:rhfEnergy&#125;\*</record>            
        </template>  <template name="finalenergy" pattern="\s*\*\s+Final.*energy.*" endPattern=".*" endPattern2="~" endOffset="0">    <record>\s*\*\s+Final\s*&#123;A,t:module&#125;\s*energy\s+:&#123;F,t:finalEnergy&#125;.*</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+:&#123;F,t:d1diagnostic&#125;\*</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" />