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scf-ksdft ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idscf-ksdft
namescf-ksdft
pattern.*$.*$\s*\*\s+SCF\/KS-DFT\sProgram,\sFinal\sresults.*
endPattern.*[0-9]$\s*
endOffset1
repeat*
xml:basemodules/scf.ksdft.xml

Input ​

 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************

::    Total KS-DFT energy                            -228.9933944011
      One-electron energy                            -578.7912410526
      Two-electron energy                             229.6062654451
      Nuclear repulsion energy                        120.1915812063
      Kinetic energy (interpolated)                   228.0908173117
      Virial theorem                                    1.0039570952
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000009824

Output text ​

xml
<comment class="example.output" id="scf-ksdft">
        <module cmlx:templateRef="scf-ksdft">
            <scalar dataType="xsd:string" dictRef="m:program">KS-DFT</scalar>
            <scalar dataType="xsd:double" dictRef="m:scfener">-228.9933944011</scalar>
            <scalar dataType="xsd:double" dictRef="m:oneelectener">-578.7912410526</scalar>
            <scalar dataType="xsd:double" dictRef="m:twoelectener">229.6062654451</scalar>
            <scalar dataType="xsd:double" dictRef="cc:nucrepener">120.1915812063</scalar>
            <scalar dataType="xsd:double" dictRef="m:kineticener">228.0908173117</scalar>
            <scalar dataType="xsd:double" dictRef="m:virial">1.0039570952</scalar>
            <scalar dataType="xsd:double" dictRef="m:spin">0.0000000000</scalar>
            <scalar dataType="xsd:double" dictRef="m:matrixdensityelem">0.0000000000</scalar>
            <scalar dataType="xsd:double" dictRef="m:matrixfockelement">0.0000009824</scalar>
        </module> 
    </comment>

Template definition ​

xml
<record repeat="10" />
<record>.*Total&#123;X,m:program&#125;energy&#123;F,m:scfener&#125;</record>
<record>\s*One-electron\senergy&#123;F,m:oneelectener&#125;</record>
<record>\s*Two-electron\senergy&#123;F,m:twoelectener&#125;</record>
<record>\s*Nuclear\srepulsion\senergy&#123;F,cc:nucrepener&#125;</record>
<record>\s*Kinetic\senergy\s\(interpolated\)&#123;F,m:kineticener&#125;</record>
<record>\s*Virial\stheorem&#123;F,m:virial&#125;</record>
<record>\s*Total\sspin,\sS\(S\+1\)&#123;F,m:spinsplusone&#125;</record>
<record>\s*Total\sspin,\sS&#123;F,m:spin&#125;</record>
<record>\s*Max\snon-diagonal\sdensity\smatrix\selement&#123;F,m:matrixdensityelem&#125;</record>
<record>\s*Max\snon-diagonal\sFock\smatrix\selement&#123;F,m:matrixfockelement&#125;</record>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:program' or @dictRef='m:scfener']" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:module" />
<transform process="delete" xpath=".//cml:list" />