atomicchargesspin
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
atomicchargesspin |
name |
Atomic charges and spin populations |
pattern |
\s*-{10,}\s*$\s*MULLIKEN\sATOMIC\sCHARGES\sAND\sSPIN\s(POPULATIONS|DENSITIES)\s* |
endPattern |
((?!-{10,}).)*$\s* |
endPattern2 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
mulliken/atomicchargesspin.xml |
Input
--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
0 Cu: 0.478119 0.653774
1 Cu: 0.478120 0.653775
2 N : -0.302401 0.087069
3 N : -0.302401 0.087069
4 N : -0.302401 0.087069
5 N : -0.302400 0.087068
6 N : 0.315931 -0.004557
7 N : 0.315930 -0.004556
8 N : -0.477804 0.093879
9 N : -0.477804 0.093879
10 N : -0.477804 0.093879
11 N : -0.477804 0.093879
12 N : -0.596140 0.000645
13 N : -0.596140 0.000645
14 H : 0.268504 -0.001631
15 H : 0.268504 -0.001631
16 H : 0.268504 -0.001631
17 H : 0.268504 -0.001631
18 H : 0.244541 -0.001710
19 H : 0.244541 -0.001710
20 H : 0.244541 -0.001710
21 H : 0.244541 -0.001710
22 H : 0.283635 -0.002300
23 H : 0.283635 -0.002300
24 H : 0.283635 -0.002300
25 H : 0.283635 -0.002300
26 H : 0.243730 -0.000125
27 H : 0.243730 -0.000125
28 H : 0.262705 -0.000176
29 H : 0.262705 -0.000176
30 H : 0.262704 -0.000176
31 H : 0.262704 -0.000176
Sum of atomic charges : 2.0000000
Sum of atomic spin populations: 2.0000000
Output text
1<comment class="example.output" id="atomicchargesspin">
2 <module cmlx:templateRef="atomicchargesspin">
3 <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
4 <scalar dataType="xsd:double" dictRef="x:spinsum">-0.0000000</scalar>
5 <array dataType="xsd:integer" dictRef="cc:serial" size="32">0 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</array>
6 <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cu Cu N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H</array>
7 <array dataType="xsd:double" dictRef="x:charge" size="32">0.469289 0.469287 -0.292692 -0.292691 -0.292694 -0.292694 0.318542 0.318540 -0.481730 -0.481730 -0.481730 -0.481730 -0.597426 -0.597426 0.267790 0.267790 0.267790 0.267790 0.244233 0.244233 0.244233 0.244233 0.282636 0.282636 0.282636 0.282636 0.244402 0.244402 0.262360 0.262360 0.262360 0.262360</array>
8 <array dataType="xsd:double" dictRef="x:spin" size="32">0.618178 -0.618177 -0.023799 -0.023800 0.023799 0.023798 -0.000000 0.000002 0.087450 0.087450 -0.087450 -0.087450 0.000640 -0.000640 -0.001574 -0.001574 0.001574 0.001574 -0.001593 -0.001593 0.001593 0.001593 -0.002201 -0.002201 0.002201 0.002201 -0.000074 0.000074 -0.000080 -0.000080 0.000080 0.000080</array>
9 </module>
10 </comment>
Template definition
1<record repeat="3" />
2<record repeat="*" makeArray="true">{I,cc:serial}{A,cc:elementType}:{F,x:charge}{F,x:spin}</record>
3<record>\s*Sum\sof\satomic\scharges\s*:{F,x:chargesum}</record>
4<record>\s*Sum\sof\satomic\sspin\spopulations\s*:{F,x:spinsum}</record>
5<transform process="move" xpath=".//cml:scalar" to="." />
6<transform process="move" xpath=".//cml:array" to="." />
7<transform process="delete" xpath=".//cml:list" />