mulliken
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
AMS ADF log |
id |
mulliken |
name |
Mulliken populations |
pattern |
\s*M\sU& #92;sL\sL\sI\sK\sE\sN\s+P\sO\sP\sU\sL\sA\sT\sI\sO\sN\sS.* |
endPattern |
\s*={5,}+\s*$\s*.*$\s*={5,}+.* |
offset |
-1 |
endOffset |
0 |
repeat |
* |
xml:base |
results/mulliken.xml |
Input
=======================================
M U L L I K E N P O P U L A T I O N S
=======================================
The survey below gives for each atom:
a) the total charge (Z minus electrons)
b) the net spin polarization (nr of electrons spin-A minus spin-B)
c) for each spin the atomic electron valence density (integrated) per L-value.
Atom Charge Spin density S P D F
---- ------ ------------ ------ ------ ------ ------
1 V 0.0000 4.0000 6.0000 3.0000 0.0000
Input
=======================================
M U L L I K E N P O P U L A T I O N S
=======================================
The survey below gives for each atom:
a) the total charge (Z minus electrons)
b) the net spin polarization (nr of electrons spin-A minus spin-B)
c) for each spin the atomic electron valence density (integrated) per L-value.
Atom Charge Spin density S P D F
---- ------ ------------ ------ ------ ------ ------
1 W 2.4242 0.0287 A: 1.0491 3.0482 1.6903 7.0146
B: 1.0488 3.0479 1.6623 7.0146
2 W 2.4242 0.0287 A: 1.0491 3.0482 1.6903 7.0146
B: 1.0488 3.0479 1.6623 7.0146
3 W 2.4557 0.0105 A: 1.0460 3.0467 1.6701 7.0147
B: 1.0457 3.0466 1.6600 7.0147
4 W 2.4557 0.0105 A: 1.0460 3.0467 1.6701 7.0147
B: 1.0457 3.0466 1.6600 7.0147
5 W 2.4242 0.0287 A: 1.0491 3.0482 1.6903 7.0146
B: 1.0488 3.0479 1.6623 7.0146
6 W 2.4242 0.0287 A: 1.0491 3.0482 1.6903 7.0146
B: 1.0488 3.0479 1.6623 7.0146
7 W 2.4557 0.0105 A: 1.0460 3.0467 1.6701 7.0147
B: 1.0457 3.0466 1.6600 7.0147
8 W 2.4557 0.0105 A: 1.0460 3.0467 1.6701 7.0147
B: 1.0457 3.0466 1.6600 7.0147
9 V 1.7257 0.7502 A: 0.9934 3.0815 1.9374 0.0000
B: 0.9765 3.0591 1.2265 0.0000
10 W 2.3293 0.0910 A: 1.0531 3.0495 1.7635 7.0147
B: 1.0498 3.0468 1.6785 7.0147
11 O -1.1604 -0.0024 A: 0.9585 2.6093 0.0111 0.0000
B: 0.9584 2.6118 0.0111 0.0000
12 O -1.1754 -0.0003 A: 0.9595 2.6156 0.0125 0.0000
B: 0.9595 2.6159 0.0125 0.0000
13 O -0.9631 0.0277 A: 0.9705 2.5082 0.0167 0.0000
B: 0.9700 2.4809 0.0168 0.0000
14 O -0.9631 0.0277 A: 0.9705 2.5082 0.0167 0.0000
B: 0.9700 2.4809 0.0168 0.0000
15 O -0.9631 0.0277 A: 0.9705 2.5082 0.0167 0.0000
B: 0.9700 2.4809 0.0168 0.0000
16 O -0.9631 0.0277 A: 0.9705 2.5082 0.0167 0.0000
B: 0.9700 2.4809 0.0168 0.0000
17 O -0.9580 0.0090 A: 0.9710 2.4958 0.0167 0.0000
B: 0.9708 2.4869 0.0168 0.0000
18 O -0.9580 0.0090 A: 0.9710 2.4958 0.0167 0.0000
B: 0.9708 2.4869 0.0168 0.0000
19 O -0.9580 0.0090 A: 0.9710 2.4958 0.0167 0.0000
B: 0.9708 2.4869 0.0168 0.0000
20 O -0.9580 0.0090 A: 0.9710 2.4958 0.0167 0.0000
B: 0.9708 2.4869 0.0168 0.0000
21 O -0.8859 -0.0099 A: 0.9705 2.4506 0.0169 0.0000
B: 0.9717 2.4619 0.0144 0.0000
22 O -0.8859 -0.0099 A: 0.9705 2.4506 0.0169 0.0000
B: 0.9717 2.4619 0.0144 0.0000
23 O -0.9452 0.0011 A: 0.9692 2.4882 0.0158 0.0000
B: 0.9693 2.4874 0.0154 0.0000
24 O -0.9452 0.0011 A: 0.9692 2.4882 0.0158 0.0000
B: 0.9693 2.4874 0.0154 0.0000
25 O -0.9305 -0.0025 A: 0.9639 2.4866 0.0135 0.0000
B: 0.9640 2.4891 0.0135 0.0000
26 O -0.9305 -0.0025 A: 0.9639 2.4866 0.0135 0.0000
B: 0.9640 2.4891 0.0135 0.0000
27 O -0.8859 -0.0099 A: 0.9705 2.4506 0.0169 0.0000
B: 0.9717 2.4619 0.0144 0.0000
28 O -0.8859 -0.0099 A: 0.9705 2.4506 0.0169 0.0000
B: 0.9717 2.4619 0.0144 0.0000
29 O -0.9452 0.0011 A: 0.9692 2.4882 0.0158 0.0000
B: 0.9693 2.4874 0.0154 0.0000
30 O -0.9452 0.0011 A: 0.9692 2.4882 0.0158 0.0000
B: 0.9693 2.4874 0.0154 0.0000
31 O -0.9305 -0.0025 A: 0.9639 2.4866 0.0135 0.0000
B: 0.9640 2.4891 0.0135 0.0000
32 O -0.9305 -0.0025 A: 0.9639 2.4866 0.0135 0.0000
B: 0.9640 2.4891 0.0135 0.0000
33 O -0.8501 -0.0033 A: 0.9737 2.4339 0.0158 0.0000
B: 0.9738 2.4372 0.0157 0.0000
34 O -0.8501 -0.0033 A: 0.9737 2.4339 0.0158 0.0000
B: 0.9738 2.4372 0.0157 0.0000
35 O -0.8391 -0.0009 A: 0.9750 2.4281 0.0160 0.0000
B: 0.9750 2.4290 0.0159 0.0000
36 O -0.8391 -0.0009 A: 0.9750 2.4281 0.0160 0.0000
B: 0.9750 2.4290 0.0159 0.0000
37 O -0.8586 -0.0744 A: 0.9769 2.4037 0.0115 0.0000
B: 0.9784 2.4775 0.0106 0.0000
38 O -0.8922 -0.0057 A: 0.9692 2.4594 0.0146 0.0000
B: 0.9693 2.4652 0.0145 0.0000
39 O -0.8501 -0.0033 A: 0.9737 2.4339 0.0158 0.0000
B: 0.9738 2.4372 0.0157 0.0000
40 O -0.8501 -0.0033 A: 0.9737 2.4339 0.0158 0.0000
B: 0.9738 2.4372 0.0157 0.0000
41 O -0.8391 -0.0009 A: 0.9750 2.4281 0.0160 0.0000
B: 0.9750 2.4290 0.0159 0.0000
42 O -0.8391 -0.0009 A: 0.9750 2.4281 0.0160 0.0000
B: 0.9750 2.4290 0.0159 0.0000
Input
=======================================
M U L L I K E N P O P U L A T I O N S
=======================================
The survey below gives for each atom:
a) the total charge (Z minus electrons)
b) the net spin polarization (nr of electrons spin-A minus spin-B)
c) for each spin the atomic electron valence density (integrated) per L-value.
Atom Charge Spin density S P D F
---- ------ ------------ ------ ------ ------ ------
1 Mo 2.3148 1.9112 6.0878 3.6862 0.0000
2 Mo 2.3148 1.9112 6.0878 3.6862 0.0000
3 Mo 2.2875 1.9048 6.1056 3.7021 0.0000
4 W 2.4168 2.0717 6.1305 3.3523 14.0288
5 W 2.3976 2.0796 6.1330 3.3611 14.0287
6 W 2.3976 2.0796 6.1330 3.3611 14.0287
7 O -1.2419 1.9128 5.3005 0.0286 0.0000
8 O -0.8605 1.9513 4.8800 0.0292 0.0000
9 O -0.8605 1.9513 4.8800 0.0292 0.0000
10 O -0.8834 1.9495 4.9027 0.0312 0.0000
11 O -0.8834 1.9495 4.9027 0.0312 0.0000
12 O -0.8809 1.9509 4.8988 0.0312 0.0000
13 O -0.8809 1.9509 4.8988 0.0312 0.0000
14 O -0.8809 1.9509 4.8988 0.0312 0.0000
15 O -0.8809 1.9509 4.8988 0.0312 0.0000
16 O -0.8783 1.9520 4.8950 0.0313 0.0000
17 O -0.8783 1.9520 4.8950 0.0313 0.0000
18 O -0.9097 1.9491 4.9273 0.0334 0.0000
19 O -0.9097 1.9491 4.9273 0.0334 0.0000
20 O -0.6859 1.9751 4.6770 0.0337 0.0000
21 O -0.6859 1.9751 4.6770 0.0337 0.0000
22 O -0.6851 1.9751 4.6762 0.0338 0.0000
23 O -0.7487 1.9640 4.7484 0.0363 0.0000
24 O -0.7471 1.9639 4.7469 0.0363 0.0000
25 O -0.7471 1.9639 4.7469 0.0363 0.0000
Output text
1<comment class="example.output" id="mulliken">
2 <module cmlx:lineCount="640" cmlx:templateRef="mulliken">
3 <module cmlx:lineCount="3" cmlx:templateRef="charges">
4 <list id="row" cmlx:templateRef="row">
5 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
6 <scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
7 <scalar dataType="xsd:double" dictRef="x:charge">0.0</scalar>
8 <scalar dataType="xsd:double" dictRef="a:orbitalS">4.0</scalar>
9 <scalar dataType="xsd:double" dictRef="a:orbitalP">6.0</scalar>
10 <scalar dataType="xsd:double" dictRef="a:orbitalD">4.0</scalar>
11 <scalar dataType="xsd:double" dictRef="a:orbitalF">14.0</scalar>
12 </list>
13 </module>
14 </module>
15 </comment>
Output text
1<comment class="example.output" id="mulliken.2">
2 <module cmlx:lineCount="613" cmlx:templateRef="mulliken">
3 <module cmlx:lineCount="86" cmlx:templateRef="charges">
4 <list id="row" cmlx:templateRef="row">
5 <array dataType="xsd:integer" size="42" dictRef="cc:serial">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>
6 <array dataType="xsd:string" size="42" dictRef="cc:elementType">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>
7 <array dataType="xsd:double" size="42" dictRef="x:charge">2.4242 2.4242 2.4557 2.4557 2.4242 2.4242 2.4557 2.4557 1.7257 2.3293 -1.1604 -1.1754 -0.9631 -0.9631 -0.9631 -0.9631 -0.958 -0.958 -0.958 -0.958 -0.8859 -0.8859 -0.9452 -0.9452 -0.9305 -0.9305 -0.8859 -0.8859 -0.9452 -0.9452 -0.9305 -0.9305 -0.8501 -0.8501 -0.8391 -0.8391 -0.8586 -0.8922 -0.8501 -0.8501 -0.8391 -0.8391</array>
8 <array dataType="xsd:double" size="42" dictRef="a:spinDensity">0.0287 0.0287 0.0105 0.0105 0.0287 0.0287 0.0105 0.0105 0.7502 0.091 -0.0024 -3.0E-4 0.0277 0.0277 0.0277 0.0277 0.009 0.009 0.009 0.009 -0.0099 -0.0099 0.0011 0.0011 -0.0025 -0.0025 -0.0099 -0.0099 0.0011 0.0011 -0.0025 -0.0025 -0.0033 -0.0033 -9.0E-4 -9.0E-4 -0.0744 -0.0057 -0.0033 -0.0033 -9.0E-4 -9.0E-4</array>
9 <array dataType="xsd:string" size="84" dictRef="a:spin">A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B</array>
10 <array dataType="xsd:double" size="84" dictRef="a:orbitalS">1.0491 1.0488 1.0491 1.0488 1.046 1.0457 1.046 1.0457 1.0491 1.0488 1.0491 1.0488 1.046 1.0457 1.046 1.0457 0.9934 0.9765 1.0531 1.0498 0.9585 0.9584 0.9595 0.9595 0.9705 0.97 0.9705 0.97 0.9705 0.97 0.9705 0.97 0.971 0.9708 0.971 0.9708 0.971 0.9708 0.971 0.9708 0.9705 0.9717 0.9705 0.9717 0.9692 0.9693 0.9692 0.9693 0.9639 0.964 0.9639 0.964 0.9705 0.9717 0.9705 0.9717 0.9692 0.9693 0.9692 0.9693 0.9639 0.964 0.9639 0.964 0.9737 0.9738 0.9737 0.9738 0.975 0.975 0.975 0.975 0.9769 0.9784 0.9692 0.9693 0.9737 0.9738 0.9737 0.9738 0.975 0.975 0.975 0.975</array>
11 <array dataType="xsd:double" size="84" dictRef="a:orbitalP">3.0482 3.0479 3.0482 3.0479 3.0467 3.0466 3.0467 3.0466 3.0482 3.0479 3.0482 3.0479 3.0467 3.0466 3.0467 3.0466 3.0815 3.0591 3.0495 3.0468 2.6093 2.6118 2.6156 2.6159 2.5082 2.4809 2.5082 2.4809 2.5082 2.4809 2.5082 2.4809 2.4958 2.4869 2.4958 2.4869 2.4958 2.4869 2.4958 2.4869 2.4506 2.4619 2.4506 2.4619 2.4882 2.4874 2.4882 2.4874 2.4866 2.4891 2.4866 2.4891 2.4506 2.4619 2.4506 2.4619 2.4882 2.4874 2.4882 2.4874 2.4866 2.4891 2.4866 2.4891 2.4339 2.4372 2.4339 2.4372 2.4281 2.429 2.4281 2.429 2.4037 2.4775 2.4594 2.4652 2.4339 2.4372 2.4339 2.4372 2.4281 2.429 2.4281 2.429</array>
12 <array dataType="xsd:double" size="84" dictRef="a:orbitalD">1.6903 1.6623 1.6903 1.6623 1.6701 1.66 1.6701 1.66 1.6903 1.6623 1.6903 1.6623 1.6701 1.66 1.6701 1.66 1.9374 1.2265 1.7635 1.6785 0.0111 0.0111 0.0125 0.0125 0.0167 0.0168 0.0167 0.0168 0.0167 0.0168 0.0167 0.0168 0.0167 0.0168 0.0167 0.0168 0.0167 0.0168 0.0167 0.0168 0.0169 0.0144 0.0169 0.0144 0.0158 0.0154 0.0158 0.0154 0.0135 0.0135 0.0135 0.0135 0.0169 0.0144 0.0169 0.0144 0.0158 0.0154 0.0158 0.0154 0.0135 0.0135 0.0135 0.0135 0.0158 0.0157 0.0158 0.0157 0.016 0.0159 0.016 0.0159 0.0115 0.0106 0.0146 0.0145 0.0158 0.0157 0.0158 0.0157 0.016 0.0159 0.016 0.0159</array>
13 <array dataType="xsd:double" size="84" dictRef="a:orbitalF">7.0146 7.0146 7.0146 7.0146 7.0147 7.0147 7.0147 7.0147 7.0146 7.0146 7.0146 7.0146 7.0147 7.0147 7.0147 7.0147 0.0 0.0 7.0147 7.0147 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
14 </list>
15 </module>
16 </module>
17 </comment>
Output text
1<comment class="example.output" id="mulliken.3">
2 <module cmlx:lineCount="182" cmlx:templateRef="mulliken">
3 <module cmlx:lineCount="27" cmlx:templateRef="charges">
4 <list id="row" cmlx:templateRef="row">
5 <array dataType="xsd:integer" size="25" dictRef="cc:serial">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</array>
6 <array dataType="xsd:string" size="25" dictRef="cc:elementType">Mo Mo Mo W W W O O O O O O O O O O O O O O O O O O O</array>
7 <array dataType="xsd:double" size="25" dictRef="x:charge">2.3148 2.3148 2.2875 2.4168 2.3976 2.3976 -1.2419 -0.8605 -0.8605 -0.8834 -0.8834 -0.8809 -0.8809 -0.8809 -0.8809 -0.8783 -0.8783 -0.9097 -0.9097 -0.6859 -0.6859 -0.6851 -0.7487 -0.7471 -0.7471</array>
8 <array dataType="xsd:double" size="25" dictRef="a:orbitalS">1.9112 1.9112 1.9048 2.0717 2.0796 2.0796 1.9128 1.9513 1.9513 1.9495 1.9495 1.9509 1.9509 1.9509 1.9509 1.952 1.952 1.9491 1.9491 1.9751 1.9751 1.9751 1.964 1.9639 1.9639</array>
9 <array dataType="xsd:double" size="25" dictRef="a:orbitalP">6.0878 6.0878 6.1056 6.1305 6.133 6.133 5.3005 4.88 4.88 4.9027 4.9027 4.8988 4.8988 4.8988 4.8988 4.895 4.895 4.9273 4.9273 4.677 4.677 4.6762 4.7484 4.7469 4.7469</array>
10 <array dataType="xsd:double" size="25" dictRef="a:orbitalD">3.6862 3.6862 3.7021 3.3523 3.3611 3.3611 0.0286 0.0292 0.0292 0.0312 0.0312 0.0312 0.0312 0.0312 0.0312 0.0313 0.0313 0.0334 0.0334 0.0337 0.0337 0.0338 0.0363 0.0363 0.0363</array>
11 <array dataType="xsd:double" size="25" dictRef="a:orbitalF">0.0 0.0 0.0 14.0288 14.0287 14.0287 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
12 </list>
13 </module>
14 </module>
15 </comment>
Template definition
1<templateList> <template id="charges" pattern="\s*Atom\s*Charge\s*Spin density.*" endPattern="\s*" endOffset="0"> <record repeat="2" /> <templateList> <template pattern="(\s*\S+\s*){9}+" endPattern=".*" endPattern2="~" endOffset="1" repeat="*"> <record id="1">{I,cc:serial}{A,cc:elementType}{F,x:charge}{F,a:spinDensity}{A,a:spin}:{F,a:orbitalS}{F,a:orbitalP}{F,a:orbitalD}{F,a:orbitalF}</record> <record>\s*{A,a:spin}:{F,a:orbitalS}{F,a:orbitalP}{F,a:orbitalD}{F,a:orbitalF}</record>
2 </template> <template pattern="(\s*\S+\s*){7}+" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record id="2">{I,cc:serial}{A,cc:elementType}{F,x:charge}{F,a:orbitalS}{F,a:orbitalP}{F,a:orbitalD}{F,a:orbitalF}</record>
3 </template>
4 </templateList> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:charge']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='a:spinDensity']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='a:spin']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='a:orbitalS']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='a:orbitalP']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='a:orbitalD']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='a:orbitalF']" /> <transform process="pullup" repeat="3" xpath=".//cml:scalar" /> <transform process="pullup" repeat="3" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:array[@dictRef='spin']" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="addChild" xpath="." elementName="cml:list" id="row" /> <transform process="addAttribute" xpath=".//cml:list[@id='row']" name="cmlx:templateRef" value="row" /> <transform process="move" xpath=".//cml:array" to=".//cml:list[@cmlx:templateRef='row']" /> <transform process="move" xpath=".//cml:scalar" to=".//cml:list[@cmlx:templateRef='row']" />
5 </template>
6
7 </templateList>