LIBINT  2.6.0
elements.h
1 /*
2  * Copyright (C) 2004-2019 Edward F. Valeev
3  *
4  * This file is part of Libint.
5  *
6  * Libint is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU Lesser General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
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10  *
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14  * GNU Lesser General Public License for more details.
15  *
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17  * along with Libint. If not, see <http://www.gnu.org/licenses/>.
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20 
21 #ifndef INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_
22 #define INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_
23 
24 #include <string>
25 #include <vector>
26 
27 namespace libint2 {
28  namespace chemistry {
29 
30  struct element {
31  unsigned short Z;
32  std::string name;
33  std::string symbol;
34  };
35 
36  static const std::vector<element>& get_element_info() {
37  static std::vector<element> element_info
38  {{1, "hydrogen", "H"},
39  {2, "helium", "He"},
40  {3, "lithium", "Li"},
41  {4, "beryllium", "Be"},
42  {5, "boron", "B"},
43  {6, "carbon", "C"},
44  {7, "nitrogen", "N"},
45  {8, "oxygen", "O"},
46  {9, "fluorine", "F"},
47  {10, "neon", "Ne"},
48  {11, "sodium", "Na"},
49  {12, "magnesium", "Mg"},
50  {13, "aluminum", "Al"},
51  {14, "silicon", "Si"},
52  {15, "phosphorus", "P"},
53  {16, "sulfur", "S"},
54  {17, "chlorine", "Cl"},
55  {18, "argon", "Ar"},
56  {19, "potassium", "K"},
57  {20, "calcium", "Ca"},
58  {21, "scandium", "Sc"},
59  {22, "titanium", "Ti"},
60  {23, "vanadium", "V"},
61  {24, "chromium", "Cr"},
62  {25, "manganese", "Mn"},
63  {26, "iron", "Fe"},
64  {27, "cobalt", "Co"},
65  {28, "nickel", "Ni"},
66  {29, "copper", "Cu"},
67  {30, "zinc", "Zn"},
68  {31, "gallium", "Ga"},
69  {32, "germanium", "Ge"},
70  {33, "arsenic", "As"},
71  {34, "selenium", "Se"},
72  {35, "bromine", "Br"},
73  {36, "krypton", "Kr"},
74  {37, "rubidium", "Rb"},
75  {38, "strontium", "Sr"},
76  {39, "yttrium", "Y"},
77  {40, "zirconium", "Zr"},
78  {41, "niobium", "Nb"},
79  {42, "molybdenum", "Mo"},
80  {43, "technetium", "Tc"},
81  {44, "ruthenium", "Ru"},
82  {45, "rhodium", "Rh"},
83  {46, "palladium", "Pd"},
84  {47, "silver", "Ag"},
85  {48, "cadminium", "Cd"},
86  {49, "indium", "In"},
87  {50, "tin", "Sn"},
88  {51, "antimony", "Sb"},
89  {52, "tellurium", "Te"},
90  {53, "iodine", "I"},
91  {54, "xenon", "Xe"},
92  {55, "cesium", "Cs"},
93  {56, "barium", "Ba"},
94  {57, "lanthanium", "La"},
95  {58, "cerium", "Ce"},
96  {59, "praseodymium", "Pr"},
97  {60, "neodymium", "Nd"},
98  {61, "promethium", "Pm"},
99  {62, "samarium", "Sm"},
100  {63, "europium", "Eu"},
101  {64, "gadolinium", "Gd"},
102  {65, "terbium", "Tb"},
103  {66, "dysprosium", "Dy"},
104  {67, "holmium", "Ho"},
105  {68, "erbium", "Er"},
106  {69, "thulium", "Tm"},
107  {70, "ytterbium", "Yb"},
108  {71, "lutetium", "Lu"},
109  {72, "hafnium", "Hf"},
110  {73, "tantalum", "Ta"},
111  {74, "tungsten", "W"},
112  {75, "rhenium", "Re"},
113  {76, "osmium", "Os"},
114  {77, "iridium", "Ir"},
115  {78, "platinum", "Pt"},
116  {79, "gold", "Au"},
117  {80, "mercury", "Hg"},
118  {81, "thallium", "Tl"},
119  {82, "lead", "Pb"},
120  {83, "bismuth", "Bi"},
121  {84, "polonium", "Po"},
122  {85, "astatine", "At"},
123  {86, "radon", "Rn"},
124  {87, "francium", "Fr"},
125  {88, "radium", "Ra"},
126  {89, "actinium", "Ac"},
127  {90, "thorium", "Th"},
128  {91, "protactinium", "Pa"},
129  {92, "uranium", "U"},
130  {93, "neptunium", "Np"},
131  {94, "plutonium", "Pu"},
132  {95, "americium", "Am"},
133  {96, "curium", "Cm"},
134  {97, "berkelium", "Bk"},
135  {98, "californium", "Cf"},
136  {99, "einsteinum", "Es"},
137  {100, "fermium", "Fm"},
138  {101, "mendelevium", "Md"},
139  {102, "nobelium", "No"},
140  {103, "lawrencium", "Lr"},
141  {104, "rutherfordium", "Rf"},
142  {105, "hahnium", "Ha"},
143  {106, "seaborgium", "Sg"},
144  {107, "bohrium", "Bh"},
145  {108, "hassium", "Hs"},
146  {109, "meitnerium", "Mt"},
147  {110, "darmstadtium", "Ds"},
148  {111, "roentgenium", "Rg"},
149  {112, "copernicium", "Cn"},
150  {113, "nihonium", "Nh"},
151  {114, "flerovium", "Fl"},
152  {115, "moscovium", "Mc"},
153  {116, "livermorium", "Lv"},
154  {117, "tennessine", "Ts"},
155  {118, "oganesson", "Og"}
156  };
157  return element_info;
158  }
159  } // namespace chemistry
160 } // namespace libint2
161 
162 #endif // INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24
Definition: elements.h:30