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atomic_configs.py
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atomic_configs.py
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#****************************************************************************
# Copyright (C) 2013 SUNCAT
# This file is distributed under the terms of the
# GNU General Public License. See the file `COPYING'
# in the root directory of the present distribution,
# or http://www.gnu.org/copyleft/gpl.txt .
#****************************************************************************
atomic_configs = [
# 1 H: 1s1
(
[1, 0, 1], ),
# 2 He: 1s2
(
[1, 0, 2], ),
# 3 Li: 1s2 2s1
([1, 0, 2], [2, 0, 1]),
# 4 Be: 1s2 2s2
([1, 0, 2], [2, 0, 2]),
# 5 B: 1s2 2s2 2p1
([1, 0, 2], [2, 0, 2], [2, 1, 1]),
# 6 C: 1s2 2s2 2p2
([1, 0, 2], [2, 0, 2], [2, 1, 2]),
# 7 N: 1s2 2s2 2p3
([1, 0, 2], [2, 0, 2], [2, 1, 3]),
# 8 O: 1s2 2s2 2p4
([1, 0, 2], [2, 0, 2], [2, 1, 4]),
# 9 F: 1s2 2s2 2p5
([1, 0, 2], [2, 0, 2], [2, 1, 5]),
# 10 Ne: 1s2 2s2 2p6
([1, 0, 2], [2, 0, 2], [2, 1, 6]),
# 11 Na: [Ne] 3s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 1]),
# 12 Mg: [Ne] 3s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2]),
# 13 Al: [Ne] 3s2 3p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 1]),
# 14 Si: [Ne] 3s2 3p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 2]),
# 15 P: [Ne] 3s2 3p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 3]),
# 16 S: [Ne] 3s2 3p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 4]),
# 17 Cl: [Ne] 3s2 3p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 5]),
# 18 Ar: [Ne] 3s2 3p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6]),
# 19 K: [Ar] 4s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [4, 0, 1]),
# 20 Ca: [Ar] 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [4, 0, 2]),
# 21 Sc: [Ar] 3d1 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 1],
[4, 0, 2]),
# 22 Ti: [Ar] 3d2 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 2],
[4, 0, 2]),
# 23 V: [Ar] 3d3 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 3],
[4, 0, 2]),
# 24 Cr: [Ar] 3d5 4s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 5],
[4, 0, 1]),
# 25 Mn: [Ar] 3d5 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 5],
[4, 0, 2]),
# 26 Fe: [Ar] 3d6 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 6],
[4, 0, 2]),
# 27 Co: [Ar] 3d7 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 7],
[4, 0, 2]),
# 28 Ni: [Ar] 3d8 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 8],
[4, 0, 2]),
# 29 Cu: [Ar] 3d10 4s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 1]),
# 30 Zn: [Ar] 3d10 4s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2]),
# 31 Ga: [Ar] 3d10 4s2 4p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 1]),
# 32 Ge: [Ar] 3d10 4s2 4p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 2]),
# 33 As: [Ar] 3d10 4s2 4p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 3]),
# 34 Se: [Ar] 3d10 4s2 4p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 4]),
# 35 Br: [Ar] 3d10 4s2 4p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 5]),
# 36 Kr: [Ar] 3d10 4s2 4p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6]),
# 37 Rb: [Kr] 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [5, 0, 1]),
# 38 Sr: [Kr] 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [5, 0, 2]),
# 39 Y: [Kr] 4d1 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 1], [5, 0, 2]),
# 40 Zr: [Kr] 4d2 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 2], [5, 0, 2]),
# 41 Nb: [Kr] 4d4 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 4], [5, 0, 1]),
# 42 Mo: [Kr] 4d5 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 5], [5, 0, 1]),
# 43 Tc: [Kr] 4d5 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 5], [5, 0, 2]),
# 44 Ru: [Kr] 4d7 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 7], [5, 0, 1]),
# 45 Rh: [Kr] 4d8 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 8], [5, 0, 1]),
# 46 Pd: [Kr] 4d10
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10]),
# 47 Ag: [Kr] 4d10 5s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 1]),
# 48 Cd: [Kr] 4d10 5s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2]),
# 49 In: [Kr] 4d10 5s2 5p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 1]),
# 50 Sn: [Kr] 4d10 5s2 5p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 2]),
# 51 Sb: [Kr] 4d10 5s2 5p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 3]),
# 52 Te: [Kr] 4d10 5s2 5p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 4]),
# 53 I: [Kr] 4d10 5s2 5p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 5]),
# 54 Xe: [Kr] 4d10 5s2 5p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6]),
# 55 Cs: [Xe] 6s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [6, 0, 1]),
# 56 Ba: [Xe] 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [6, 0, 2]),
# 57 La: [Xe] 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [5, 2,
1], [6, 0, 2]),
# 58 Ce: [Xe] 4f1 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 1],
[5, 2, 1], [6, 0, 2]),
# 59 Pr: [Xe] 4f3 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
3], [6, 0, 2]),
# 60 Nd: [Xe] 4f4 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
4], [6, 0, 2]),
# 61 Pm: [Xe] 4f5 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
5], [6, 0, 2]),
# 62 Sm: [Xe] 4f6 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
6], [6, 0, 2]),
# 63 Eu: [Xe] 4f7 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
7], [6, 0, 2]),
# 64 Gd: [Xe] 4f7 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 7],
[5, 2, 1], [6, 0, 2]),
# 65 Tb: [Xe] 4f9 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
9], [6, 0, 2]),
# 66 Dy: [Xe] 4f10 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
10], [6, 0, 2]),
# 67 Ho: [Xe] 4f11 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
11], [6, 0, 2]),
# 68 Er: [Xe] 4f12 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
12], [6, 0, 2]),
# 69 Tm: [Xe] 4f13 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
13], [6, 0, 2]),
# 70 Yb: [Xe] 4f14 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3,
14], [6, 0, 2]),
# 71 Lu: [Xe] 4f14 5d1 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 1], [6, 0, 2]),
# 72 Hf: [Xe] 4f14 5d2 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 2], [6, 0, 2]),
# 73 Ta: [Xe] 4f14 5d3 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 3], [6, 0, 2]),
# 74 W: [Xe] 4f14 5d4 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 4], [6, 0, 2]),
# 75 Re: [Xe] 4f14 5d5 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 5], [6, 0, 2]),
# 76 Os: [Xe] 4f14 5d6 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 6], [6, 0, 2]),
# 77 Ir: [Xe] 4f14 5d7 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 7], [6, 0, 2]),
# 78 Pt: [Xe] 4f14 5d9 6s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 9], [6, 0, 1]),
# 79 Au: [Xe] 4f14 5d10 6s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 1]),
# 80 Hg: [Xe] 4f14 5d10 6s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2]),
# 81 Tl: [Xe] 4f14 5d10 6s2 6p1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 1]),
# 82 Pb: [Xe] 4f14 5d10 6s2 6p2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 2]),
# 83 Bi: [Xe] 4f14 5d10 6s2 6p3
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 3]),
# 84 Po: [Xe] 4f14 5d10 6s2 6p4
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 4]),
# 85 At: [Xe] 4f14 5d10 6s2 6p5
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 5]),
# 86 Rn: [Xe] 4f14 5d10 6s2 6p6
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 6]),
# 87 Fr: [Rn] 7s1
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 6], [7, 0, 1]),
# 88 Ra: [Rn] 7s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 6], [7, 0, 2]),
# 89 Ac: [Rn] 6d1 7s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 6], [6, 2, 1], [7, 0, 2]),
# 90 Th: [Rn] 6d2 7s2
([1, 0, 2], [2, 0, 2], [2, 1, 6], [3, 0, 2], [3, 1, 6], [3, 2, 10],
[4, 0, 2], [4, 1, 6], [4, 2, 10], [5, 0, 2], [5, 1, 6], [4, 3, 14],
[5, 2, 10], [6, 0, 2], [6, 1, 6], [6, 2, 2], [7, 0, 2])
]
atomic_configs_dict = {
'H': ('', ['1s'], 1, 'Hydrogen'),
'He': ('', ['1s2'], 2, 'Helium'),
'Li': ('', ['1s2', '2s'], 3, 'Lithium'),
'Be': ('', ['1s2', '2s2'], 4, 'Beryllium'),
'B': ('', ['1s2', '2s2', '2p'], 5, 'Boron'),
'C': ('', ['1s2', '2s2', '2p2'], 6, 'Carbon'),
'N': ('', ['1s2', '2s2', '2p3'], 7, 'Nitrogen'),
'O': ('', ['1s2', '2s2', '2p4'], 8, 'Oxygen'),
'F': ('', ['1s2', '2s2', '2p5'], 9, 'Fluorine'),
'Ne': ('', ['1s2', '2s2', '2p6'], 10, 'Neon'),
'Na': ('Ne', ['3s'], 11, 'Sodium'),
'Mg': ('Ne', ['3s2'], 12, 'Magnesium'),
'Al': ('Ne', ['3s2', '3p'], 13, 'Aluminum'),
'Si': ('Ne', ['3s2', '3p2'], 14, 'Silicon'),
'P': ('Ne', ['3s2', '3p3'], 15, 'Phosphorus'),
'S': ('Ne', ['3s2', '3p4'], 16, 'Sulfur'),
'Cl': ('Ne', ['3s2', '3p5'], 17, 'Chlorine'),
'Ar': ('Ne', ['3s2', '3p6'], 18, 'Argon'),
'K': ('Ar', ['4s'], 19, 'Potassium'),
'Ca': ('Ar', ['4s2'], 20, 'Calcium'),
'Sc': ('Ar', ['3d', '4s2'], 21, 'Scandium'),
'Ti': ('Ar', ['3d2', '4s2'], 22, 'Titanium'),
'V': ('Ar', ['3d3', '4s2'], 23, 'Vanadium'),
'Cr': ('Ar', ['3d5', '4s'], 24, 'Chromium'),
'Mn': ('Ar', ['3d5', '4s2'], 25, 'Manganese'),
'Fe': ('Ar', ['3d6', '4s2'], 26, 'Iron'),
'Co': ('Ar', ['3d7', '4s2'], 27, 'Cobalt'),
'Ni': ('Ar', ['3d8', '4s2'], 28, 'Nickel'),
'Cu': ('Ar', ['3d10', '4s'], 29, 'Copper'),
'Zn': ('Ar', ['3d10', '4s2'], 30, 'Zinc'),
'Ga': ('Ar', ['3d10', '4s2', '4p'], 31, 'Gallium'),
'Ge': ('Ar', ['3d10', '4s2', '4p2'], 32, 'Germanium'),
'As': ('Ar', ['3d10', '4s2', '4p3'], 33, 'Arsenic'),
'Se': ('Ar', ['3d10', '4s2', '4p4'], 34, 'Selenium'),
'Br': ('Ar', ['3d10', '4s2', '4p5'], 35, 'Bromine'),
'Kr': ('Ar', ['3d10', '4s2', '4p6'], 36, 'Krypton'),
'Rb': ('Kr', ['5s'], 37, 'Rubidium'),
'Sr': ('Kr', ['5s2'], 38, 'Strontium'),
'Y': ('Kr', ['4d', '5s2'], 39, 'Yttrium'),
'Zr': ('Kr', ['4d2', '5s2'], 40, 'Zirconium'),
'Nb': ('Kr', ['4d4', '5s'], 41, 'Niobium'),
'Mo': ('Kr', ['4d5', '5s'], 42, 'Molybdenum'),
'Tc': ('Kr', ['4d5', '5s2'], 43, 'Technetium'),
'Ru': ('Kr', ['4d7', '5s'], 44, 'Ruthenium'),
'Rh': ('Kr', ['4d8', '5s'], 45, 'Rhodium'),
'Pd': ('Kr', ['4d10'], 46, 'Palladium'),
'Ag': ('Kr', ['4d10', '5s'], 47, 'Silver'),
'Cd': ('Kr', ['4d10', '5s2'], 48, 'Cadmium'),
'In': ('Kr', ['4d10', '5s2', '5p'], 49, 'Indium'),
'Sn': ('Kr', ['4d10', '5s2', '5p2'], 50, 'Tin'),
'Sb': ('Kr', ['4d10', '5s2', '5p3'], 51, 'Antimony'),
'Te': ('Kr', ['4d10', '5s2', '5p4'], 52, 'Tellurium'),
'I': ('Kr', ['4d10', '5s2', '5p5'], 53, 'Iodine'),
'Xe': ('Kr', ['4d10', '5s2', '5p6'], 54, 'Xenon'),
'Cs': ('Xe', ['6s'], 55, 'Cesium'),
'Ba': ('Xe', ['6s2'], 56, 'Barium'),
'La': ('Xe', ['5d', '6s2'], 57, 'Lanthanum'),
'Ce': ('Xe', ['4f', '5d', '6s2'], 58, 'Cerium'),
'Pr': ('Xe', ['4f3', '6s2'], 59, 'Praseodymium'),
'Nd': ('Xe', ['4f4', '6s2'], 60, 'Neodymium'),
'Pm': ('Xe', ['4f5', '6s2'], 61, 'Promethium'),
'Sm': ('Xe', ['4f6', '6s2'], 62, 'Samarium'),
'Eu': ('Xe', ['4f7', '6s2'], 63, 'Europium'),
'Gd': ('Xe', ['4f7', '5d', '6s2'], 64, 'Gadolinium'),
'Tb': ('Xe', ['4f9', '6s2'], 65, 'Terbium'),
'Dy': ('Xe', ['4f10', '6s2'], 66, 'Dysprosium'),
'Ho': ('Xe', ['4f11', '6s2'], 67, 'Holmium'),
'Er': ('Xe', ['4f12', '6s2'], 68, 'Erbium'),
'Tm': ('Xe', ['4f13', '6s2'], 69, 'Thulium'),
'Yb': ('Xe', ['4f14', '6s2'], 70, 'Ytterbium'),
'Lu': ('Xe', ['4f14', '5d', '6s2'], 71, 'Lutetium'),
'Hf': ('Xe', ['4f14', '5d2', '6s2'], 72, 'Hafnium'),
'Ta': ('Xe', ['4f14', '5d3', '6s2'], 73, 'Tantalum'),
'W': ('Xe', ['4f14', '5d4', '6s2'], 74, 'Tungsten'),
'Re': ('Xe', ['4f14', '5d5', '6s2'], 75, 'Rhenium'),
'Os': ('Xe', ['4f14', '5d6', '6s2'], 76, 'Osmium'),
'Ir': ('Xe', ['4f14', '5d7', '6s2'], 77, 'Iridium'),
'Pt': ('Xe', ['4f14', '5d9', '6s'], 78, 'Platinum'),
'Au': ('Xe', ['4f14', '5d10', '6s'], 79, 'Gold'),
'Hg': ('Xe', ['4f14', '5d10', '6s2'], 80, 'Mercury'),
'Tl': ('Xe', ['4f14', '5d10', '6s2', '6p'], 81, 'Thallium'),
'Pb': ('Xe', ['4f14', '5d10', '6s2', '6p2'], 82, 'Lead'),
'Bi': ('Xe', ['4f14', '5d10', '6s2', '6p3'], 83, 'Bismuth'),
'Po': ('Xe', ['4f14', '5d10', '6s2', '6p4'], 84, 'Polonium'),
'At': ('Xe', ['4f14', '5d10', '6s2', '6p5'], 85, 'Astatine'),
'Rn': ('Xe', ['4f14', '5d10', '6s2', '6p6'], 86, 'Radon'),
'Fr': ('Rn', ['7s'], 87, 'Francium'),
'Ra': ('Rn', ['7s2'], 88, 'Radium'),
'Ac': ('Rn', ['6d', '7s2'], 89, 'Actinium'),
'Th': ('Rn', ['6d2', '7s2'], 90, 'Thorium')
}
ldict = {'s': 0, 'p': 1, 'd': 2, 'f': 3}
def hundmagperchannel(channel):
"""
returns the magnetization according to Hund for a channel
in the form of e.g. '5d8'
"""
l = ldict[channel[1]]
if len(channel) == 2:
nelec = 1
else:
nelec = int(channel[2:])
nstates = 2 * l + 1
if nelec > nstates:
return 2 * nstates - nelec
else:
return nelec
def hundmag(s):
"""
returns the magnetization according to Hund
s can either be an atomic symbol or a list of valence states,
e.g. ['4f7', '5d', '6s2']
"""
mag = 0
if hasattr(s, 'upper'):
configs = atomic_configs_dict[s][1]
else:
configs = s
for c in configs:
mag += hundmagperchannel(c)
return mag