mulliken

ADF log

Table 49. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idmulliken
nameMulliken populations
pattern\s*M\sU\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
endOffset0
repeat*
xml:basemulliken.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. 

<comment class="example.output" id="mulliken">		
		<module cmlx:lineCount="640" cmlx:templateRef="mulliken">
			<module cmlx:lineCount="3" cmlx:templateRef="charges">
				<list id="row" cmlx:templateRef="row">
					<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
					<scalar dataType="xsd:string" dictRef="cc:elementType">W</scalar>
					<scalar dataType="xsd:double" dictRef="x:charge">0.0</scalar>
					<scalar dataType="xsd:double" dictRef="a:orbitalS">4.0</scalar>
					<scalar dataType="xsd:double" dictRef="a:orbitalP">6.0</scalar>
					<scalar dataType="xsd:double" dictRef="a:orbitalD">4.0</scalar>
					<scalar dataType="xsd:double" dictRef="a:orbitalF">14.0</scalar>
				</list>
			</module>
		</module>
	</comment>

Output text. 

<comment class="example.output" id="mulliken.2">
		<module cmlx:lineCount="613" cmlx:templateRef="mulliken">
			<module cmlx:lineCount="86" cmlx:templateRef="charges">
				<list id="row" cmlx:templateRef="row">
					<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>
					<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>
					<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>
					<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>
					<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>
					<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>
					<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>
					<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>
					<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>
				</list>
			</module>
		</module>
	</comment>

Output text. 

<comment class="example.output" id="mulliken.3">
		<module cmlx:lineCount="182" cmlx:templateRef="mulliken">
			<module cmlx:lineCount="27" cmlx:templateRef="charges">
				<list id="row" cmlx:templateRef="row">
					<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>
					<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>
					<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>
					<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>
					<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>
					<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>
					<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>
				</list>
			</module>
		</module>	
	</comment>