spin.density¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | spin.density |
| name | MDC spin density |
| pattern | \s+MDC\sspin\sdensity\s\(spinA\s\-\sspinB\).* |
| endPattern | \s*\d+\s+[a-zA-Z]+.*$\s* |
| offset | -1 |
| endOffset | 1 |
| repeat | * |
| xml:base | multipole/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
<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
<templateList> <template pattern="\s*Atom\s+Level.*" endPattern="~"> <record repeat="2" /> <record id="spinDensity" repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}{F,a:mdcm}{F,a:mdcd}{F,a:mdcq}</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]" />