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Atomic-orbital Based Ab-initio Computation at UStc
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atom_in.h
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1#ifndef ATOM_IN_H
2#define ATOM_IN_H
3
4#include <fstream>
5#include <iostream>
6#include <map>
7#include <string>
8#include <vector>
9
10class atom_in
11{
12 public:
13 atom_in(){};
14 ~atom_in(){};
15 std::map<std::string, int> atom_Z
16 = {{"H", 1}, {"He", 2}, {"Li", 3}, {"Be", 4}, {"B", 5}, {"C", 6}, {"N", 7}, {"O", 8}, {"F", 9},
17 {"Ne", 10}, {"Na", 11}, {"Mg", 12}, {"Al", 13}, {"Si", 14}, {"P", 15}, {"S", 16}, {"Cl", 17}, {"Ar", 18},
18 {"K", 19}, {"Ca", 20}, {"Sc", 21}, {"Ti", 22}, {"V", 23}, {"Cr", 24}, {"Mn", 25}, {"Fe", 26}, {"Co", 27},
19 {"Ni", 28}, {"Cu", 29}, {"Zn", 30}, {"Ga", 31}, {"Ge", 32}, {"As", 33}, {"Se", 34}, {"Br", 35}, {"Kr", 36},
20 {"Rb", 37}, {"Sr", 38}, {"Y", 39}, {"Zr", 40}, {"Nb", 41}, {"Mo", 42}, {"Tc", 43}, {"Ru", 44}, {"Rh", 45},
21 {"Pd", 46}, {"Ag", 47}, {"Cd", 48}, {"In", 49}, {"Sn", 50}, {"Sb", 51}, {"Te", 52}, {"I", 53}, {"Xe", 54},
22 {"Cs", 55}, {"Ba", 56}, {"La", 57}, {"Ce", 58}, {"Pr", 59}, {"Nd", 60}, {"Pm", 61}, {"Sm", 62}, {"Eu", 63},
23 {"Gd", 64}, {"Tb", 65}, {"Dy", 66}, {"Ho", 67}, {"Er", 68}, {"Tm", 69}, {"Yb", 70}, {"Lu", 71}, {"Hf", 72},
24 {"Ta", 73}, {"W", 74}, {"Re", 75}, {"Os", 76}, {"Ir", 77}, {"Pt", 78}, {"Au", 79}, {"Hg", 80}, {"Tl", 81},
25 {"Pb", 82}, {"Bi", 83}, {"Po", 84}, {"At", 85}, {"Rn", 86},
26 {"Fr", 87}, {"Ra", 88}, {"Ac", 89}, {"Th", 90}, {"Pa", 91},
27 {"U", 92}, {"Np", 93}, {"Pu", 94}, {"Am", 95}, {"Cm", 96},
28 {"Bk", 97}, {"Cf", 98}, {"Es", 99}, {"Fm", 100}, {"Md", 101}, {"No", 102},
29 {"Lr", 103}, {"Rf", 104}, {"Db", 105}, {"Sg", 106}, {"Bh", 107}, {"Hs", 108},
30 {"Mt", 109}, {"Ds", 110}, {"Rg", 111}, {"Cn", 112}, {"Nh", 113}, {"Fl", 114},
31 {"Mc", 115}, {"Lv", 116}, {"Ts", 117}, {"Og", 118}};
32
33 std::map<std::string, double> atom_RCS
34 = {{"H", 0.603774}, {"He", 1.75472}, {"Li", 2.32075}, {"Be", 1.69811}, {"B", 1.54717}, {"C", 1.45283},
35 {"N", 1.41509}, {"O", 1.37736}, {"F", 1.35849}, {"Ne", 1.33962}, {"Na", 2.90566}, {"Mg", 2.56604},
36 {"Al", 2.22642}, {"Si", 2.09434}, {"P", 2}, {"S", 1.92453}, {"Cl", 1.86792}, {"Ar", 1.84906},
37 {"K", 3.83019}, {"Ca", 3.28302}, {"Sc", 2.71698}, {"Ti", 2.49057}, {"V", 2.30189}, {"Cr", 2.22642},
38 {"Mn", 2.20755}, {"Fe", 2.20755}, {"Co", 2.18868}, {"Ni", 2.16981}, {"Cu", 2.20755}, {"Zn", 2.35849},
39 {"Ga", 2.37736}, {"Ge", 2.30189}, {"As", 2.26415}, {"Se", 2.18868}, {"Br", 2.15094}, {"Kr", 2.11321},
40 {"Rb", 4.07547}, {"Sr", 3.60377}, {"Y", 3.0566}, {"Zr", 2.73585}, {"Nb", 2.5283}, {"Mo", 2.45283},
41 {"Tc", 2.39623}, {"Ru", 2.35849}, {"Rh", 2.35849}, {"Pd", 2.41509}, {"Ag", 2.5283}, {"Cd", 2.79245},
42 {"In", 2.71698}, {"Sn", 2.66038}, {"Sb", 2.64151}, {"Te", 2.56604}, {"I", 2.50943}, {"Xe", 2.4717},
43 {"Cs", 4.43396}, {"Ba", 3.73585}, {"La", 3.18868}, {"Ce", 3.11321}, {"Pr", 3.11321}, {"Nd", 3.09434},
44 {"Pm", 3.07547}, {"Sm", 3.0566}, {"Eu", 3.49057}, {"Gd", 3.03774}, {"Tb", 3}, {"Dy", 3},
45 {"Ho", 2.98113}, {"Er", 2.96226}, {"Tm", 2.9434}, {"Yb", 3.28302}, {"Lu", 2.9434}, {"Hf", 2.71698},
46 {"Ta", 2.5283}, {"W", 2.45283}, {"Re", 2.41509}, {"Os", 2.37736}, {"Ir", 2.39623}, {"Pt", 2.45283},
47 {"Au", 2.5283}, {"Hg", 2.81132}, {"Tl", 2.79245}, {"Pb", 2.77358}, {"Bi", 2.75472}, {"Po", 2.75472},
48 {"At", 2.73585}, {"Rn", 2.69811} };
49
50 std::map<std::string, std::string> atom_symbol
51 = { {"H", "Hydrogen"}, {"He", "Helium"}, {"Li", "Lithium"}, {"Be", "Beryllium"}, {"B", "Boron"}, {"C", "Carbon"},
52 {"N", "Nitrogen"}, {"O", "Oxygen"}, {"F", "Fluorine"}, {"Ne", "Neon"}, {"Na", "Sodium"}, {"Mg", "Magnesium"},
53 {"Al", "Aluminum"}, {"Si", "Silicon"}, {"P", "Phosphorus"}, {"S", "Sulfur"}, {"Cl", "Chlorine"}, {"Ar", "Argon"},
54 {"K", "Potassium"}, {"Ca", "Calcium"}, {"Sc", "Scandium"}, {"Ti", "Titanium"}, {"V", "Vanadium"}, {"Cr", "Chromium"},
55 {"Mn", "Manganese"}, {"Fe", "Iron"}, {"Co", "Cobalt"}, {"Ni", "Nickel"}, {"Cu", "Copper"}, {"Zn", "Zinc"},
56 {"Ga", "Gallium"}, {"Ge", "Germanium"}, {"As", "Arsenic"}, {"Se", "Selenium"}, {"Br", "Bromine"}, {"Kr", "Krypton"},
57 {"Rb", "Rubidium"}, {"Sr", "Strontium"}, {"Y", "Yttrium"}, {"Zr", "Zirconium"}, {"Nb", "Niobium"}, {"Mo", "Molybdenum"},
58 {"Tc", "Technetium"}, {"Ru", "Ruthenium"}, {"Rh", "Rhodium"}, {"Pd", "Palladium"}, {"Ag", "Silver"}, {"Cd", "Cadmium"},
59 {"In", "Indium"}, {"Sn", "Tin"}, {"Sb", "Antimony"}, {"Te", "Tellurium"}, {"I", "Iodine"}, {"Xe", "Xenon"},
60 {"Cs", "Cesium"}, {"Ba", "Barium"}, {"La", "Lanthanum"}, {"Ce", "Cerium"}, {"Pr", "Praseodymium"}, {"Nd", "Neodymium"},
61 {"Pm", "Promethium"}, {"Sm", "Samarium"}, {"Eu", "Europium"}, {"Gd", "Gadolinium"}, {"Tb", "Terbium"}, {"Dy", "Dysprosium"},
62 {"Ho", "Holmium"}, {"Er", "Erbium"}, {"Tm", "Thulium"}, {"Yb", "Ytterbium"}, {"Lu", "Lutetium"}, {"Hf", "Hafnium"},
63 {"Ta", "Tantalum"}, {"W", "Tungsten"}, {"Re", "Rhenium"}, {"Os", "Osmium"}, {"Ir", "Iridium"}, {"Pt", "Platinum"},
64 {"Au", "Gold"}, {"Hg", "Mercury"}, {"Tl", "Thallium"}, {"Pb", "Lead"}, {"Bi", "Bismuth"}, {"Po", "Polonium"},
65 {"At", "Astatine"}, {"Rn", "Radon"}, {"Fr", "Francium"}, {"Ra", "Radium"}, {"Ac", "Actinium"}, {"Th", "Thorium"},
66 {"Pa", "Protactinium"}, {"U", "Uranium"}, {"Np", "Neptunium"}, {"Pu", "Plutonium"}, {"Am", "Americium"}, {"Cm", "Curium"},
67 {"Bk", "Berkelium"}, {"Cf", "Californium"}, {"Es", "Einsteinium"}, {"Fm", "Fermium"}, {"Md", "Mendelevium"}, {"No", "Nobelium"},
68 {"Lr", "Lawrencium"}, {"Rf", "Rutherfordium"}, {"Db", "Dubnium"}, {"Sg", "Seaborgium"}, {"Bh", "Bohrium"}, {"Hs", "Hassium"},
69 {"Mt", "Meitnerium"}, {"Ds", "Darmstadtium"}, {"Rg", "Roentgenium"}, {"Cn", "Copernicium"}, {"Nh", "Nihonium"}, {"Fl", "Flerovium"},
70 {"Mc", "Moscovium"}, {"Lv", "Livermorium"}, {"Ts", "Tennessine"}, {"Og", "Oganesson"}};
71
72 std::map<std::string, int> symbol_Z
73 = { {"Hydrogen", 1}, {"Helium", 2}, {"Lithium", 3}, {"Beryllium", 4}, {"Boron", 5}, {"Carbon", 6},
74 {"Nitrogen", 7}, {"Oxygen", 8}, {"Fluorine", 9}, {"Neon", 10}, {"Sodium", 11}, {"Magnesium", 12},
75 {"Aluminum", 13}, {"Silicon", 14}, {"Phosphorus", 15}, {"Sulfur", 16}, {"Chlorine", 17}, {"Argon", 18},
76 {"Potassium", 19}, {"Calcium", 20}, {"Scandium", 21}, {"Titanium", 22}, {"Vanadium", 23}, {"Chromium", 24},
77 {"Manganese", 25}, {"Iron", 26}, {"Cobalt", 27}, {"Nickel", 28}, {"Copper", 29}, {"Zinc", 30},
78 {"Gallium", 31}, {"Germanium", 32}, {"Arsenic", 33}, {"Selenium", 34}, {"Bromine", 35}, {"Krypton", 36},
79 {"Rubidium", 37}, {"Strontium", 38}, {"Yttrium", 39}, {"Zirconium", 40}, {"Niobium", 41}, {"Molybdenum", 42},
80 {"Technetium", 43}, {"Ruthenium", 44}, {"Rhodium", 45}, {"Palladium", 46}, {"Silver", 47}, {"Cadmium", 48},
81 {"Indium", 49}, {"Tin", 50}, {"Antimony", 51}, {"Tellurium", 52}, {"Iodine", 53}, {"Xenon", 54},
82 {"Cesium", 55}, {"Barium", 56}, {"Lanthanum", 57}, {"Cerium", 58}, {"Praseodymium", 59}, {"Neodymium", 60},
83 {"Promethium", 61}, {"Samarium", 62}, {"Europium", 63}, {"Gadolinium", 64}, {"Terbium", 65}, {"Dysprosium", 66},
84 {"Holmium", 67}, {"Erbium", 68}, {"Thulium", 69}, {"Ytterbium", 70}, {"Lutetium", 71}, {"Hafnium", 72},
85 {"Tantalum", 73}, {"Tungsten", 74}, {"Rhenium", 75}, {"Osmium", 76}, {"Iridium", 77}, {"Platinum", 78},
86 {"Gold", 79}, {"Mercury", 80}, {"Thallium", 81}, {"Lead", 82}, {"Bismuth", 83}, {"Polonium", 84},
87 {"Astatine", 85}, {"Radon", 86}, {"Francium", 87}, {"Radium", 88}, {"Actinium", 89}, {"Thorium", 90},
88 {"Protactinium", 91}, {"Uranium", 92}, {"Neptunium", 93}, {"Plutonium", 94}, {"Americium", 95}, {"Curium", 96},
89 {"Berkelium", 97}, {"Californium", 98}, {"Einsteinium", 99}, {"Fermium", 100}, {"Mendelevium", 101}, {"Nobelium", 102},
90 {"Lawrencium", 103}, {"Rutherfordium", 104}, {"Dubnium", 105}, {"Seaborgium", 106}, {"Bohrium", 107}, {"Hassium", 108},
91 {"Meitnerium", 109}, {"Darmstadtium", 110}, {"Roentgenium", 111}, {"Copernicium", 112}, {"Nihonium", 113}, {"Flerovium", 114},
92 {"Moscovium", 115}, {"Livermorium", 116}, {"Tennessine", 117}, {"Oganesson", 118}
93 };
94 std::map<std::string, int> principle_quantum_number
95 = {
96 {"H", 1}, {"He", 1}, {"Li", 2}, {"Be", 2}, {"B", 2}, {"C", 2}, {"N", 2}, {"O", 2}, {"F", 2},
97 {"Ne", 1}, {"Na", 2}, {"Mg", 3}, {"Al", 3}, {"Si", 3}, {"P", 3}, {"S", 3}, {"Cl", 3}, {"Ar", 2},
98 {"K", 3}, {"Ca", 4}, {"Sc", 4}, {"Ti", 4}, {"V", 4}, {"Cr", 4}, {"Mn", 4}, {"Fe", 4}, {"Co", 4},
99 {"Ni", 4}, {"Cu", 4}, {"Zn", 4}, {"Ga", 4}, {"Ge", 4}, {"As", 4}, {"Se", 4}, {"Br", 4}, {"Kr", 3},
100 {"Rb", 4}, {"Sr", 5}, {"Y", 5}, {"Zr", 5}, {"Nb", 5}, {"Mo", 5}, {"Tc", 5}, {"Ru", 5}, {"Rh", 5},
101 {"Pd", 5}, {"Ag", 5}, {"Cd", 5}, {"In", 5}, {"Sn", 5}, {"Sb", 5}, {"Te", 5}, {"I", 5}, {"Xe", 4},
102 {"Cs", 5}, {"Ba", 6}, {"La", 6}, {"Ce", 6}, {"Pr", 6}, {"Nd", 6}, {"Pm", 6}, {"Sm", 6}, {"Eu", 6},
103 {"Gd", 6}, {"Tb", 6}, {"Dy", 6}, {"Ho", 6}, {"Er", 6}, {"Tm", 6}, {"Yb", 6}, {"Lu", 6}, {"Hf", 6},
104 {"Ta", 6}, {"W", 6}, {"Re", 6}, {"Os", 6}, {"Ir", 6}, {"Pt", 6}, {"Au", 6}, {"Hg", 6}, {"Tl", 6},
105 {"Pb", 6}, {"Bi", 6}, {"Po", 6}, {"At", 6}, {"Rn", 6}, {"Fr", 7}, {"Ra", 7}, {"Ac", 7}, {"Th", 7},
106 {"Pa", 7}, {"U", 7}, {"Np", 7}, {"Pu", 7}, {"Am", 7}, {"Cm", 7}, {"Bk", 7}, {"Cf", 7}, {"Es", 7},
107 {"Fm", 7}, {"Md", 7}, {"No", 7}, {"Lr", 7}, {"Rf", 7}, {"Db", 7}, {"Sg", 7}, {"Bh", 7}, {"Hs", 7},
108 {"Mt", 7}, {"Ds", 7}, {"Rg", 7}, {"Cn", 7}, {"Nh", 7}, {"Fl", 7}, {"Mc", 7}, {"Lv", 7}, {"Ts", 7},
109 {"Og", 7}
110 };
114 std::map<std::string, std::vector<int>> groundstate_electronconfiguration
115 = {
116 // 1s
117 {"H", {1}}, {"He", {2}}, // 1st period
118 // 1s 2s
119 {"Li", {2, 1}}, {"Be", {2, 2}}, // 2nd period
120 // 1s 2s 2p
121 {"B", {2, 2, 1}}, {"C", {2, 2, 2}}, {"N", {2, 2, 3}}, {"O", {2, 2, 4}}, {"F", {2, 2, 5}}, {"Ne", {2, 2, 6}}, // 2nd period
122 // 1s 2s 2p 3s 1s 2s 2p 3s
123 {"Na", {2, 2, 6, 1}}, {"Mg", {2, 2, 6, 2}}, // 3rd period
124 // 1s 2s 2p 3s 3p 1s 2s 2p 3s 3p 1s 2s 2p 3s 3p
125 {"Al", {2, 2, 6, 2, 1}}, {"Si", {2, 2, 6, 2, 2}}, {"P", {2, 2, 6, 2, 3}}, // 3rd period
126 {"S", {2, 2, 6, 2, 4}}, {"Cl", {2, 2, 6, 2, 5}}, {"Ar", {2, 2, 6, 2, 6}}, // 3rd period
127 // 1s 2s 2p 3s 3p 3d 4s 1s 2s 2p 3s 3p 3d 4s 1s 2s 2p 3s 3p 3d 4s
128 {"K", {2, 2, 6, 2, 6, 0, 1}}, {"Ca", {2, 2, 6, 2, 6, 0, 2}}, {"Sc", {2, 2, 6, 2, 6, 1, 2}}, // 4th period
129 {"Ti", {2, 2, 6, 2, 6, 2, 2}}, {"V", {2, 2, 6, 2, 6, 3, 2}}, {"Cr", {2, 2, 6, 2, 6, 4, 2}}, // 4th period
130 {"Mn", {2, 2, 6, 2, 6, 5, 2}}, {"Fe", {2, 2, 6, 2, 6, 6, 2}}, {"Co", {2, 2, 6, 2, 6, 7, 2}}, // 4th period
131 {"Ni", {2, 2, 6, 2, 6, 8, 2}}, {"Cu", {2, 2, 6, 2, 6, 10, 1}}, {"Zn", {2, 2, 6, 2, 6, 10, 2}}, // 4th period
132 // 1s 2s 2p 3s 3p 3d 4s 4p 1s 2s 2p 3s 3p 3d 4s 4p 1s 2s 2p 3s 3p 3d 4s 4p
133 {"Ga", {2, 2, 6, 2, 6, 10, 2, 1}}, {"Ge", {2, 2, 6, 2, 6, 10, 2, 2}}, {"As", {2, 2, 6, 2, 6, 10, 2, 3}}, // 4th period
134 {"Se", {2, 2, 6, 2, 6, 10, 2, 4}}, {"Br", {2, 2, 6, 2, 6, 10, 2, 5}}, {"Kr", {2, 2, 6, 2, 6, 10, 2, 6}}, // 4th period
135 // 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s
136 {"Rb", {2, 2, 6, 2, 6, 10, 2, 6, 0, 0, 1}}, {"Sr", {2, 2, 6, 2, 6, 10, 2, 6, 0, 0, 2}}, {"Y", {2, 2, 6, 2, 6, 10, 2, 6, 1, 0, 2}}, // 5th period
137 {"Zr", {2, 2, 6, 2, 6, 10, 2, 6, 2, 0, 2}}, {"Nb", {2, 2, 6, 2, 6, 10, 2, 6, 4, 0, 1}}, {"Mo", {2, 2, 6, 2, 6, 10, 2, 6, 5, 0, 1}}, // 5th period
138 {"Tc", {2, 2, 6, 2, 6, 10, 2, 6, 5, 0, 2}}, {"Ru", {2, 2, 6, 2, 6, 10, 2, 6, 7, 0, 1}}, {"Rh", {2, 2, 6, 2, 6, 10, 2, 6, 8, 0, 1}}, // 5th period
139 {"Pd", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 0}}, {"Ag", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 1}}, {"Cd", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2}}, // 5th period
140 // 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p
141 {"In", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 1}}, {"Sn", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 2}}, {"Sb", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 3}}, // 6th period
142 {"Te", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 4}}, {"I", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 5}}, {"Xe", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 6}}, // 6th period
143 // 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 5g 6s 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 5g 6s
144 {"Cs", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 6, 0, 0, 0, 1}}, {"Ba", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 6, 0, 0, 0, 2}}, // 6th period
145 {"La", {2, 2, 6, 2, 6, 10, 2, 6, 10, 0, 2, 6, 1, 0, 0, 2}}, {"Ce", {2, 2, 6, 2, 6, 10, 2, 6, 10, 1, 2, 6, 1, 0, 0, 2}}, // 6th period
146 {"Pr", {2, 2, 6, 2, 6, 10, 2, 6, 10, 3, 2, 6, 0, 0, 0, 2}}, {"Nd", {2, 2, 6, 2, 6, 10, 2, 6, 10, 4, 2, 6, 0, 0, 0, 2}}, // 6th period
147 {"Pm", {2, 2, 6, 2, 6, 10, 2, 6, 10, 5, 2, 6, 0, 0, 0, 2}}, {"Sm", {2, 2, 6, 2, 6, 10, 2, 6, 10, 6, 2, 6, 0, 0, 0, 2}}, // 6th period
148 {"Eu", {2, 2, 6, 2, 6, 10, 2, 6, 10, 7, 2, 6, 0, 0, 0, 2}}, {"Gd", {2, 2, 6, 2, 6, 10, 2, 6, 10, 7, 2, 6, 1, 0, 0, 2}}, // 6th period
149 {"Tb", {2, 2, 6, 2, 6, 10, 2, 6, 10, 9, 2, 6, 0, 0, 0, 2}}, {"Dy", {2, 2, 6, 2, 6, 10, 2, 6, 10, 10, 2, 6, 0, 0, 0, 2}}, // 6th period
150 {"Ho", {2, 2, 6, 2, 6, 10, 2, 6, 10, 11, 2, 6, 0, 0, 0, 2}}, {"Er", {2, 2, 6, 2, 6, 10, 2, 6, 10, 12, 2, 6, 0, 0, 0, 2}}, // 6th period
151 {"Tm", {2, 2, 6, 2, 6, 10, 2, 6, 10, 13, 2, 6, 0, 0, 0, 2}}, {"Yb", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 0, 0, 0, 2}}, // 6th period
152 {"Lu", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 1, 0, 0, 2}}, {"Hf", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 2, 0, 0, 2}}, // 6th period
153 {"Ta", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 3, 0, 0, 2}}, {"W", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 4, 0, 0, 2}}, // 6th period
154 {"Re", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 5, 0, 0, 2}}, {"Os", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 6, 0, 0, 2}}, // 6th period
155 {"Ir", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 7, 0, 0, 2}}, {"Pt", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 9, 0, 0, 1}}, // 6th period
156 {"Au", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 1}}, {"Hg", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2}}, // 6th period
157 // 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 5g 6s 6p 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 5g 6s 6p
158 {"Tl", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2, 1}}, {"Pb", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2, 2}}, // 6th period
159 {"Bi", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2, 3}}, {"Po", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2, 4}}, // 6th period
160 {"At", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2, 5}}, {"Rn", {2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 0, 0, 2, 6}} // 6th period
161 };
162};
163
164#endif
atom_in
Definition atom_in.h:11
atom_in::atom_in
atom_in()
Definition atom_in.h:13
atom_in::principle_quantum_number
std::map< std::string, int > principle_quantum_number
Definition atom_in.h:95
atom_in::atom_Z
std::map< std::string, int > atom_Z
Definition atom_in.h:16
atom_in::atom_symbol
std::map< std::string, std::string > atom_symbol
Definition atom_in.h:51
atom_in::groundstate_electronconfiguration
std::map< std::string, std::vector< int > > groundstate_electronconfiguration
ground state electron configuration, sequence of orbitals in key is in accord with the sequence of n ...
Definition atom_in.h:115
atom_in::~atom_in
~atom_in()
Definition atom_in.h:14
atom_in::symbol_Z
std::map< std::string, int > symbol_Z
Definition atom_in.h:73
atom_in::atom_RCS
std::map< std::string, double > atom_RCS
Definition atom_in.h:34
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