scf-ksdft¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | scf-ksdft |
| name | scf-ksdft |
| pattern | .*$.*$\s*\*\s+SCF\/KS-DFT\sProgram,\sFinal\sresults.* |
| 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" />