ioChem-BD

Appearance

spin.density ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceADF log
idspin.density
nameMDC spin density
pattern\s+MDC\sspin\sdensity\s\(spinA\s\-\sspinB\).*
endPattern\s*\d+\s+[a-zA-Z]+.*$\s*
offset-1
endOffset1
repeat*
xml:basemultipole/spin.density.xml

Input ​

 -------------------------------- 
 MDC spin density (spinA - spinB)
 -------------------------------- 

 With an UNRESTRICTED calculation, there are two sets of atomic multipoles,
 one for the Alpha-electrons, and one for the Beta-electrons. For both sets,
 we get atomic charges. Reported here are the differences, which usually are
 regarded as spin densities.

        Atom    Level:     MDC-m        MDC-d        MDC-q
 ---------------------------------------------------------
     1     W           -0.095556    -0.079659    -0.078800
     2     W           -0.095556    -0.079659    -0.078800
     3     W           -0.118334    -0.096979    -0.097869
     4     W           -0.118334    -0.096979    -0.097869
     5     W           -0.095556    -0.079659    -0.078800
     6     W           -0.095556    -0.079659    -0.078800
     7     W           -0.118334    -0.096979    -0.097869
     8     W           -0.118334    -0.096979    -0.097869
     9     V            0.026743     0.020389     0.023550
    10     W            0.017092     0.011044     0.014337
    11     O            0.001171     0.001927     0.004075
    12     O            0.000886     0.000746     0.006227
    13     O            0.009845     0.003208    -0.000170
    14     O            0.009845     0.003208    -0.000170
    15     O            0.009845     0.003208    -0.000170
    16     O            0.009845     0.003208    -0.000170
    17     O            0.018074     0.010174     0.005147
    18     O            0.018074     0.010174     0.005147
    19     O            0.018074     0.010174     0.005147
    20     O            0.018074     0.010174     0.005147
    21     O           -0.065793    -0.054650    -0.055226
    22     O           -0.065793    -0.054650    -0.055226
    23     O           -0.045436    -0.040162    -0.039869
    24     O           -0.045436    -0.040162    -0.039869
    25     O            0.018945    -0.002407    -0.000652
    26     O            0.018945    -0.002407    -0.000652
    27     O           -0.065793    -0.054650    -0.055226
    28     O           -0.065793    -0.054650    -0.055226
    29     O           -0.045436    -0.040162    -0.039869
    30     O           -0.045436    -0.040162    -0.039869
    31     O            0.018945    -0.002407    -0.000652
    32     O            0.018945    -0.002407    -0.000652
    33     O            0.007884     0.001339     0.001951
    34     O            0.007884     0.001339     0.001951
    35     O            0.008961     0.001586     0.003487
    36     O            0.008961     0.001586     0.003487
    37     O           -0.000938    -0.002912    -0.000585
    38     O            0.000687    -0.000996     0.000401
    39     O            0.007884     0.001339     0.001951
    40     O            0.007884     0.001339     0.001951
    41     O            0.008961     0.001586     0.003487
    42     O            0.008961     0.001586     0.003487

Output text ​

xml
<comment class="example.output" id="spin.density">        
        <module cmlx:lineCount="53" cmlx:templateRef="spin.density">
            <list cmlx:lineCount="42" cmlx:templateRef="spinDensity">
                <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                <array dataType="xsd:string" dictRef="cc:elementType" size="42">W W W W W W W W V W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                <array dataType="xsd:double" dictRef="a:mdcm" size="42">-0.095556 -0.095556 -0.118334 -0.118334 -0.095556 -0.095556 -0.118334 -0.118334 0.026743 0.017092 0.001171 8.86E-4 0.009845 0.009845 0.009845 0.009845 0.018074 0.018074 0.018074 0.018074 -0.065793 -0.065793 -0.045436 -0.045436 0.018945 0.018945 -0.065793 -0.065793 -0.045436 -0.045436 0.018945 0.018945 0.007884 0.007884 0.008961 0.008961 -9.38E-4 6.87E-4 0.007884 0.007884 0.008961 0.008961</array>
                <array dataType="xsd:double" dictRef="a:mdcd" size="42">-0.079659 -0.079659 -0.096979 -0.096979 -0.079659 -0.079659 -0.096979 -0.096979 0.020389 0.011044 0.001927 7.46E-4 0.003208 0.003208 0.003208 0.003208 0.010174 0.010174 0.010174 0.010174 -0.05465 -0.05465 -0.040162 -0.040162 -0.002407 -0.002407 -0.05465 -0.05465 -0.040162 -0.040162 -0.002407 -0.002407 0.001339 0.001339 0.001586 0.001586 -0.002912 -9.96E-4 0.001339 0.001339 0.001586 0.001586</array>
                <array dataType="xsd:double" dictRef="a:mdcq" size="42">-0.0788 -0.0788 -0.097869 -0.097869 -0.0788 -0.0788 -0.097869 -0.097869 0.02355 0.014337 0.004075 0.006227 -1.7E-4 -1.7E-4 -1.7E-4 -1.7E-4 0.005147 0.005147 0.005147 0.005147 -0.055226 -0.055226 -0.039869 -0.039869 -6.52E-4 -6.52E-4 -0.055226 -0.055226 -0.039869 -0.039869 -6.52E-4 -6.52E-4 0.001951 0.001951 0.003487 0.003487 -5.85E-4 4.01E-4 0.001951 0.001951 0.003487 0.003487</array>
            </list>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*Atom\s+Level.*" endPattern="~">    <record repeat="2" />    <record id="spinDensity" repeat="*" makeArray="true">&#123;I,cc:serial&#125;&#123;A,cc:elementType&#125;&#123;F,a:mdcm&#125;&#123;F,a:mdcd&#125;&#123;F,a:mdcq&#125;</record>
        </template>   
    </templateList>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='spinDensity']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />