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update mulliken in 204_NO_KP_AFM example
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‎tests/integrate/204_NO_KP_AFM/mulliken.txt.ref‎

Lines changed: 78 additions & 78 deletions
Original file line numberDiff line numberDiff line change
@@ -5,96 +5,96 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
55
Total charge: 32
66
Decomposed Mulliken populations
77
0 Zeta of Fe Spin 1 Spin 2 Sum Diff
8-
s 0 0.5052 0.3630 0.8682 0.1422
9-
s 1 0.9199 0.8976 1.8175 0.0223
10-
s 2 0.0429 0.0280 0.0708 0.0149
11-
s 3 -0.0006 -0.0001 -0.0007 -0.0005
12-
SUM OVER M+Zeta 1.4674 1.2884 2.7559 0.1790
8+
s 0 0.8060 0.8060 1.6120 0.0000
9+
s 1 0.6171 0.6171 1.2342 -0.0000
10+
s 2 0.2479 0.2479 0.4958 0.0000
11+
s 3 -0.0100 -0.0100 -0.0199 -0.0000
12+
SUM OVER M+Zeta 1.6610 1.6610 3.3220 0.0000
1313

14-
pz 0 0.9973 0.9967 1.9939 0.0006
15-
px 0 0.9973 0.9967 1.9940 0.0006
16-
py 0 0.9974 0.9969 1.9943 0.0005
17-
SUM OVER M 2.9920 2.9903 5.9823 0.0017
18-
pz 1 0.0226 0.0112 0.0339 0.0114
19-
px 1 0.1952 0.1501 0.3453 0.0452
20-
py 1 0.0868 0.0648 0.1517 0.0220
21-
SUM OVER M 0.3047 0.2261 0.5308 0.0786
22-
SUM OVER M+Zeta 3.2966 3.2164 6.5131 0.0802
14+
pz 0 0.1563 0.1563 0.3126 0.0000
15+
px 0 0.1223 0.1223 0.2445 -0.0000
16+
py 0 0.1223 0.1223 0.2445 -0.0000
17+
SUM OVER M 0.4008 0.4008 0.8016 0.0000
18+
pz 1 0.9180 0.9180 1.8360 -0.0000
19+
px 1 0.8774 0.8774 1.7549 -0.0000
20+
py 1 0.8774 0.8774 1.7549 -0.0000
21+
SUM OVER M 2.6729 2.6729 5.3458 -0.0000
22+
SUM OVER M+Zeta 3.0737 3.0737 6.1474 0.0000
2323

24-
dz^2 0 0.9864 0.3257 1.3121 0.6607
25-
dxz 0 0.9230 0.5289 1.4519 0.3941
26-
dyz 0 0.9241 0.2052 1.1293 0.7188
27-
dx^2-y^2 0 0.9854 0.1612 1.1466 0.8242
28-
dxy 0 0.9136 0.7509 1.6644 0.1627
29-
SUM OVER M 4.7324 1.9719 6.7043 2.7605
30-
dz^2 1 0.0003 0.0018 0.0021 -0.0014
31-
dxz 1 0.0032 0.0022 0.0054 0.0009
32-
dyz 1 0.0051 0.0039 0.0091 0.0012
33-
dx^2-y^2 1 0.0060 0.0047 0.0107 0.0013
34-
dxy 1 -0.0066 -0.0052 -0.0117 -0.0014
35-
SUM OVER M 0.0081 0.0075 0.0156 0.0006
36-
SUM OVER M+Zeta 4.7405 1.9794 6.7199 2.7612
24+
dz^2 0 1.0103 1.0103 2.0207 -0.0000
25+
dxz 0 0.4572 0.4572 0.9145 -0.0000
26+
dyz 0 0.4572 0.4572 0.9145 -0.0000
27+
dx^2-y^2 0 1.0436 1.0436 2.0871 -0.0000
28+
dxy 0 0.0513 0.0513 0.1026 0.0000
29+
SUM OVER M 3.0197 3.0197 6.0394 0.0000
30+
dz^2 1 0.0083 0.0083 0.0165 0.0000
31+
dxz 1 0.0060 0.0060 0.0121 -0.0000
32+
dyz 1 0.0060 0.0060 0.0121 -0.0000
33+
dx^2-y^2 1 -0.0011 -0.0011 -0.0023 0.0000
34+
dxy 1 0.0097 0.0097 0.0195 -0.0000
35+
SUM OVER M 0.0289 0.0289 0.0578 -0.0000
36+
SUM OVER M+Zeta 3.0486 3.0486 6.0973 0.0000
3737

38-
fz^3 0 0.0010 0.0006 0.0016 0.0004
39-
fxz^2 0 0.0022 0.0010 0.0032 0.0012
40-
fyz^2 0 0.0012 0.0008 0.0020 0.0004
41-
fzx^2-zy^2 0 0.0003 0.0002 0.0004 0.0001
42-
fxyz 0 0.0002 0.0006 0.0008 -0.0004
43-
fx^3-3*xy^2 0 0.0015 0.0007 0.0022 0.0008
44-
f3yx^2-y^3 0 0.0005 0.0003 0.0008 0.0002
45-
SUM OVER M 0.0070 0.0042 0.0112 0.0028
46-
SUM OVER M+Zeta 0.0070 0.0042 0.0112 0.0028
38+
fz^3 0 0.0329 0.0329 0.0659 -0.0000
39+
fxz^2 0 -0.0003 -0.0003 -0.0005 -0.0000
40+
fyz^2 0 -0.0003 -0.0003 -0.0005 -0.0000
41+
fzx^2-zy^2 0 0.3515 0.3515 0.7029 0.0000
42+
fxyz 0 0.0119 0.0119 0.0238 -0.0000
43+
fx^3-3*xy^2 0 0.0325 0.0325 0.0651 0.0000
44+
f3yx^2-y^3 0 0.0325 0.0325 0.0651 0.0000
45+
SUM OVER M 0.4608 0.4608 0.9216 0.0000
46+
SUM OVER M+Zeta 0.4608 0.4608 0.9216 0.0000
4747

48-
SUM OVER M+Zeta+L 9.5116 6.4884 16.0000 3.0232
48+
SUM OVER M+Zeta+L 8.2441 8.2441 16.4883 0.0000
4949

50-
Total Charge on atom: Fe 16.0000
51-
Total Magnetism on atom: Fe 3.0232
50+
Total Charge on atom: Fe 16.4883
51+
Total Magnetism on atom: Fe 0.0000
5252

5353

5454
1 Zeta of Fe Spin 1 Spin 2 Sum Diff
55-
s 0 0.3630 0.5052 0.8682 -0.1422
56-
s 1 0.8976 0.9199 1.8175 -0.0223
57-
s 2 0.0280 0.0429 0.0708 -0.0149
58-
s 3 -0.0001 -0.0006 -0.0007 0.0005
59-
SUM OVER M+Zeta 1.2884 1.4674 2.7559 -0.1790
55+
s 0 0.8385 0.8385 1.6770 -0.0000
56+
s 1 0.5180 0.5180 1.0361 0.0000
57+
s 2 0.2561 0.2561 0.5121 -0.0000
58+
s 3 -0.0025 -0.0025 -0.0050 0.0000
59+
SUM OVER M+Zeta 1.6101 1.6101 3.2201 -0.0000
6060

61-
pz 0 0.9967 0.9973 1.9939 -0.0006
62-
px 0 0.9967 0.9973 1.9940 -0.0006
63-
py 0 0.9969 0.9974 1.9943 -0.0005
64-
SUM OVER M 2.9903 2.9920 5.9823 -0.0017
65-
pz 1 0.0112 0.0226 0.0339 -0.0114
66-
px 1 0.1501 0.1952 0.3453 -0.0452
67-
py 1 0.0648 0.0868 0.1517 -0.0220
68-
SUM OVER M 0.2261 0.3047 0.5308 -0.0786
69-
SUM OVER M+Zeta 3.2164 3.2966 6.5131 -0.0802
61+
pz 0 0.1330 0.1330 0.2659 -0.0000
62+
px 0 0.1277 0.1277 0.2554 0.0000
63+
py 0 0.1277 0.1277 0.2554 0.0000
64+
SUM OVER M 0.3884 0.3884 0.7767 0.0000
65+
pz 1 0.9200 0.9200 1.8401 0.0000
66+
px 1 0.8966 0.8966 1.7932 0.0000
67+
py 1 0.8966 0.8966 1.7932 0.0000
68+
SUM OVER M 2.7132 2.7132 5.4264 0.0000
69+
SUM OVER M+Zeta 3.1016 3.1016 6.2031 0.0000
7070

71-
dz^2 0 0.3257 0.9864 1.3121 -0.6607
72-
dxz 0 0.5289 0.9230 1.4519 -0.3941
73-
dyz 0 0.2052 0.9241 1.1293 -0.7188
74-
dx^2-y^2 0 0.1612 0.9854 1.1466 -0.8242
75-
dxy 0 0.7509 0.9136 1.6644 -0.1627
76-
SUM OVER M 1.9719 4.7324 6.7043 -2.7605
77-
dz^2 1 0.0018 0.0003 0.0021 0.0014
78-
dxz 1 0.0022 0.0032 0.0054 -0.0009
79-
dyz 1 0.0039 0.0051 0.0091 -0.0012
80-
dx^2-y^2 1 0.0047 0.0060 0.0107 -0.0013
81-
dxy 1 -0.0052 -0.0066 -0.0117 0.0014
82-
SUM OVER M 0.0075 0.0081 0.0156 -0.0006
83-
SUM OVER M+Zeta 1.9794 4.7405 6.7199 -2.7612
71+
dz^2 0 0.0199 0.0199 0.0397 -0.0000
72+
dxz 0 0.8896 0.8896 1.7793 0.0000
73+
dyz 0 0.8896 0.8896 1.7793 0.0000
74+
dx^2-y^2 0 0.1493 0.1493 0.2987 -0.0000
75+
dxy 0 0.9083 0.9083 1.8167 0.0000
76+
SUM OVER M 2.8568 2.8568 5.7136 0.0000
77+
dz^2 1 0.0004 0.0004 0.0007 -0.0000
78+
dxz 1 0.0145 0.0145 0.0291 -0.0000
79+
dyz 1 0.0145 0.0145 0.0291 -0.0000
80+
dx^2-y^2 1 -0.0061 -0.0061 -0.0121 -0.0000
81+
dxy 1 0.0199 0.0199 0.0399 -0.0000
82+
SUM OVER M 0.0433 0.0433 0.0867 -0.0000
83+
SUM OVER M+Zeta 2.9001 2.9001 5.8003 -0.0000
8484

85-
fz^3 0 0.0006 0.0010 0.0016 -0.0004
86-
fxz^2 0 0.0010 0.0022 0.0032 -0.0012
87-
fyz^2 0 0.0008 0.0012 0.0020 -0.0004
88-
fzx^2-zy^2 0 0.0002 0.0003 0.0004 -0.0001
89-
fxyz 0 0.0006 0.0002 0.0008 0.0004
90-
fx^3-3*xy^2 0 0.0007 0.0015 0.0022 -0.0008
91-
f3yx^2-y^3 0 0.0003 0.0005 0.0008 -0.0002
92-
SUM OVER M 0.0042 0.0070 0.0112 -0.0028
93-
SUM OVER M+Zeta 0.0042 0.0070 0.0112 -0.0028
85+
fz^3 0 0.0299 0.0299 0.0598 -0.0000
86+
fxz^2 0 0.0059 0.0059 0.0118 0.0000
87+
fyz^2 0 0.0059 0.0059 0.0118 0.0000
88+
fzx^2-zy^2 0 -0.0386 -0.0386 -0.0773 0.0000
89+
fxyz 0 0.0001 0.0001 0.0001 0.0000
90+
fx^3-3*xy^2 0 0.0705 0.0705 0.1410 0.0000
91+
f3yx^2-y^3 0 0.0705 0.0705 0.1410 0.0000
92+
SUM OVER M 0.1441 0.1441 0.2882 0.0000
93+
SUM OVER M+Zeta 0.1441 0.1441 0.2882 0.0000
9494

95-
SUM OVER M+Zeta+L 6.4884 9.5116 16.0000 -3.0232
95+
SUM OVER M+Zeta+L 7.7559 7.7559 15.5117 -0.0000
9696

97-
Total Charge on atom: Fe 16.0000
98-
Total Magnetism on atom: Fe -3.0232
97+
Total Charge on atom: Fe 15.5117
98+
Total Magnetism on atom: Fe -0.0000
9999

100100

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