LIBINT  2.1.0-stable
elements.h
1 /*
2  * This file is a part of Libint.
3  * Copyright (C) 2004-2015 Edward F. Valeev
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU Library General Public License, version 2,
7  * as published by the Free Software Foundation.
8  *
9  * This program is distributed in the hope that it will be useful,
10  * but WITHOUT ANY WARRANTY; without even the implied warranty of
11  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
12  * GNU General Public License for more details.
13  *
14  * You should have received a copy of the GNU Library General Public License
15  * along with this program. If not, see http://www.gnu.org/licenses/.
16  *
17  */
18 
19 #pragma once
20 #ifndef LIBINT2_CHEMISTRY_ELEMENTS_H
21 #define LIBINT2_CHEMISTRY_ELEMENTS_H
22 
23 #include <string>
24 #include <vector>
25 
26 namespace libint2 {
27  namespace chemistry {
28 
29  struct element {
30  unsigned short Z;
31  std::string name;
32  std::string symbol;
33  };
34 
35  static std::vector<element> element_info
36  {{1, "hydrogen", "H"},
37  {2, "helium", "He"},
38  {3, "lithium", "Li"},
39  {4, "beryllium", "Be"},
40  {5, "boron", "B"},
41  {6, "carbon", "C"},
42  {7, "nitrogen", "N"},
43  {8, "oxygen", "O"},
44  {9, "fluorine", "F"},
45  {10, "neon", "Ne"},
46  {11, "sodium", "Na"},
47  {12, "magnesium", "Mg"},
48  {13, "aluminum", "Al"},
49  {14, "silicon", "Si"},
50  {15, "phosphorus" ,"P"},
51  {16, "sulfur", "S"},
52  {17, "chlorine", "Cl"},
53  {18, "argon", "Ar"},
54  {19, "potassium", "K"},
55  {20, "calcium", "Ca"},
56  {21, "scandium", "Sc"},
57  {22, "titanium", "Ti"},
58  {23, "vanadium", "V"},
59  {24, "chromium", "Cr"},
60  {25, "manganese", "Mn"},
61  {26, "iron", "Fe"},
62  {27, "cobalt", "Co"},
63  {28, "nickel", "Ni"},
64  {29, "copper", "Cu"},
65  {30, "zinc", "Zn"},
66  {31, "gallium", "Ga"},
67  {32, "germanium", "Ge"},
68  {33, "arsenic", "As"},
69  {34, "selenium", "Se"},
70  {35, "bromine", "Br"},
71  {36, "krypton", "Kr"},
72  {37, "rubidium", "Rb"},
73  {38, "strontium", "Sr"},
74  {39, "yttrium", "Y"},
75  {40, "zirconium", "Zr"},
76  {41, "niobium", "Nb"},
77  {42, "molybdenum", "Mo"},
78  {43, "technetium", "Tc"},
79  {44, "ruthenium", "Ru"},
80  {45, "rhodium", "Rh"},
81  {46, "palladium", "Pd"},
82  {47, "silver", "Ag"},
83  {48, "cadminium", "Cd"},
84  {49, "indium", "In"},
85  {50, "tin", "Sn"},
86  {51, "antimony", "Sb"},
87  {52, "tellurium", "Te"},
88  {53, "iodine", "I"},
89  {54, "xenon", "Xe"},
90  {55, "cesium", "Cs"},
91  {56, "barium", "Ba"},
92  {57, "lanthanium", "La"},
93  {58, "cerium", "Ce"},
94  {59, "praseodymium", "Pr"},
95  {60, "neodymium", "Nd"},
96  {61, "promethium", "Pm"},
97  {62, "samarium", "Sm"},
98  {63, "europium", "Eu"},
99  {64, "gadolinium", "Gd"},
100  {65, "terbium", "Tb"},
101  {66, "dysprosium", "Dy"},
102  {67, "holmium", "Ho"},
103  {68, "erbium", "Er"},
104  {69, "thulium", "Tm"},
105  {70, "ytterbium", "Yb"},
106  {71, "lutetium", "Lu"},
107  {72, "hafnium", "Hf"},
108  {73, "tantalum", "Ta"},
109  {74, "tungsten", "W"},
110  {75, "rhenium", "Re"},
111  {76, "osmium", "Os"},
112  {77, "iridium", "Ir"},
113  {78, "platinum", "Pt"},
114  {79, "gold", "Au"},
115  {80, "mercury", "Hg"},
116  {81, "thallium", "Tl"},
117  {82, "lead", "Pb"},
118  {83, "bismuth", "Bi"},
119  {84, "polonium", "Po"},
120  {85, "astatine", "At"},
121  {86, "radon", "Rn"},
122  {87, "francium", "Fr"},
123  {88, "radium", "Ra"},
124  {89, "actinium", "Ac"},
125  {90, "thorium", "Th"},
126  {91, "protactinium", "Pa"},
127  {92, "uranium", "U"},
128  {93, "neptunium", "Np"},
129  {94, "plutonium", "Pu"},
130  {95, "americium", "Am"},
131  {96, "curium", "Cm"},
132  {97, "berkelium", "Bk"},
133  {98, "californium", "Cf"},
134  {99, "einsteinum", "Es"},
135  {100, "fermium", "Fm"},
136  {101, "mendelevium", "Md"},
137  {102, "nobelium", "No"},
138  {103, "lawrencium", "Lr"},
139  {104, "rutherfordium","Rf"},
140  {105, "hahnium", "Ha"},
141  {106, "seaborgium", "Sg"},
142  {107, "bohrium", "Bh"},
143  {108, "hassium", "Hs"},
144  {109, "meitnerium", "Mt"},
145  {110, "darmstadtium", "Ds"},
146  {111, "roentgenium", "Rg"},
147  {112, "ununbium", "Uub"},
148  {113, "ununtrium", "Uut"},
149  {114, "ununquadium", "Uuq"},
150  {115, "ununpentium", "Uup"},
151  {116, "ununhexium", "Uuh"},
152  {117, "ununseptium", "Uus"},
153  {118, "ununoctium", "Uuo"}
154  };
155  }
156 }
157 
158 #endif /* end of include guard: LIBINT2_CHEMISTRY_ELEMENTS_H */
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:23
Definition: elements.h:29