scf-ksdft

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id scf-ksdft
name scf-ksdft
pattern .*$.*$s**s+SCF/KS -DFTsProgram,sFinalsresults.*
endPattern .*[0-9]$s*
endOffset 1
repeat *
xml:base modules/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.

<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.

<record repeat="10" />
<record>.*Total{X,m:program}energy{F,m:scfener}</record>
<record>\s*One-electron\senergy{F,m:oneelectener}</record>
<record>\s*Two-electron\senergy{F,m:twoelectener}</record>
<record>\s*Nuclear\srepulsion\senergy{F,cc:nucrepener}</record>
<record>\s*Kinetic\senergy\s\(interpolated\){F,m:kineticener}</record>
<record>\s*Virial\stheorem{F,m:virial}</record>
<record>\s*Total\sspin,\sS\(S\+1\){F,m:spinsplusone}</record>
<record>\s*Total\sspin,\sS{F,m:spin}</record>
<record>\s*Max\snon-diagonal\sdensity\smatrix\selement{F,m:matrixdensityelem}</record>
<record>\s*Max\snon-diagonal\sFock\smatrix\selement{F,m:matrixfockelement}</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" />