spincontamination

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id spincontamination
name UHF Spin contamination
pattern \s*-{10,}s *$s*UHFsSPINsCONTAMINATIONs*
endPattern \s*-{10,}$s*w
endPattern2 \s+*{20,}.*
endPattern3 ~
repeat *
xml:base job/scf/spincontamination.xml

Input.

----------------------
UHF SPIN CONTAMINATION
----------------------

Warning: in a DFT calculation there is little theoretical justification to
         calculate <S**2> as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of <S**2>     :     2.002400
Ideal value S*(S+1) for S=1.0   :     2.000000
Deviation                       :     0.002400

----------------

Output text.

<comment class="example.output" id="spincontamination">
        <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
           <scalar dataType="xsd:double" dictRef="cc:s2">2.002400</scalar>
           <scalar dataType="xsd:double" dictRef="cc:sideal">1.0</scalar>
           <scalar dataType="xsd:double" dictRef="cc:s2ideal">2.000000</scalar>
           <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.002400</scalar>
        </module>
    </comment>

Template definition.

<templateList>  <template id="s2" pattern="\s*Expectation.*" endPattern="\s*Deviation.*" endPattern2="~" endOffset="1">    <record>\s*Expectation\svalue\sof\s\WS\*\*2\W.*\s*:{F,cc:s2}</record>    <record>\s*Ideal\svalue\sS\*\(S\+1\)\sfor\sS={F,cc:sideal}:{F,cc:s2ideal}</record>    <record>\s*Deviation\s*:{F,cc:s2deviation}</record>
        </template>
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:module" />