Type | Status |
---|---|
CML extraction template | |
HTML5 representation |
Attribute | Value |
---|---|
source | 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>