/usr/include/libint2/chemistry/elements.h is in libint2-dev 2.1.0~beta2-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 | /*
* This file is a part of Libint.
* Copyright (C) 2004-2015 Edward F. Valeev
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU Library General Public License, version 2,
* as published by the Free Software Foundation.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU Library General Public License
* along with this program. If not, see http://www.gnu.org/licenses/.
*
*/
#pragma once
#ifndef LIBINT2_CHEMISTRY_ELEMENTS_H
#define LIBINT2_CHEMISTRY_ELEMENTS_H
#include <string>
#include <vector>
namespace libint2 {
namespace chemistry {
struct element {
unsigned short Z;
std::string name;
std::string symbol;
};
static std::vector<element> element_info
{{1, "hydrogen", "H"},
{2, "helium", "He"},
{3, "lithium", "Li"},
{4, "beryllium", "Be"},
{5, "boron", "B"},
{6, "carbon", "C"},
{7, "nitrogen", "N"},
{8, "oxygen", "O"},
{9, "fluorine", "F"},
{10, "neon", "Ne"},
{11, "sodium", "Na"},
{12, "magnesium", "Mg"},
{13, "aluminum", "Al"},
{14, "silicon", "Si"},
{15, "phosphorus" ,"P"},
{16, "sulfur", "S"},
{17, "chlorine", "Cl"},
{18, "argon", "Ar"},
{19, "potassium", "K"},
{20, "calcium", "Ca"},
{21, "scandium", "Sc"},
{22, "titanium", "Ti"},
{23, "vanadium", "V"},
{24, "chromium", "Cr"},
{25, "manganese", "Mn"},
{26, "iron", "Fe"},
{27, "cobalt", "Co"},
{28, "nickel", "Ni"},
{29, "copper", "Cu"},
{30, "zinc", "Zn"},
{31, "gallium", "Ga"},
{32, "germanium", "Ge"},
{33, "arsenic", "As"},
{34, "selenium", "Se"},
{35, "bromine", "Br"},
{36, "krypton", "Kr"},
{37, "rubidium", "Rb"},
{38, "strontium", "Sr"},
{39, "yttrium", "Y"},
{40, "zirconium", "Zr"},
{41, "niobium", "Nb"},
{42, "molybdenum", "Mo"},
{43, "technetium", "Tc"},
{44, "ruthenium", "Ru"},
{45, "rhodium", "Rh"},
{46, "palladium", "Pd"},
{47, "silver", "Ag"},
{48, "cadminium", "Cd"},
{49, "indium", "In"},
{50, "tin", "Sn"},
{51, "antimony", "Sb"},
{52, "tellurium", "Te"},
{53, "iodine", "I"},
{54, "xenon", "Xe"},
{55, "cesium", "Cs"},
{56, "barium", "Ba"},
{57, "lanthanium", "La"},
{58, "cerium", "Ce"},
{59, "praseodymium", "Pr"},
{60, "neodymium", "Nd"},
{61, "promethium", "Pm"},
{62, "samarium", "Sm"},
{63, "europium", "Eu"},
{64, "gadolinium", "Gd"},
{65, "terbium", "Tb"},
{66, "dysprosium", "Dy"},
{67, "holmium", "Ho"},
{68, "erbium", "Er"},
{69, "thulium", "Tm"},
{70, "ytterbium", "Yb"},
{71, "lutetium", "Lu"},
{72, "hafnium", "Hf"},
{73, "tantalum", "Ta"},
{74, "tungsten", "W"},
{75, "rhenium", "Re"},
{76, "osmium", "Os"},
{77, "iridium", "Ir"},
{78, "platinum", "Pt"},
{79, "gold", "Au"},
{80, "mercury", "Hg"},
{81, "thallium", "Tl"},
{82, "lead", "Pb"},
{83, "bismuth", "Bi"},
{84, "polonium", "Po"},
{85, "astatine", "At"},
{86, "radon", "Rn"},
{87, "francium", "Fr"},
{88, "radium", "Ra"},
{89, "actinium", "Ac"},
{90, "thorium", "Th"},
{91, "protactinium", "Pa"},
{92, "uranium", "U"},
{93, "neptunium", "Np"},
{94, "plutonium", "Pu"},
{95, "americium", "Am"},
{96, "curium", "Cm"},
{97, "berkelium", "Bk"},
{98, "californium", "Cf"},
{99, "einsteinum", "Es"},
{100, "fermium", "Fm"},
{101, "mendelevium", "Md"},
{102, "nobelium", "No"},
{103, "lawrencium", "Lr"},
{104, "rutherfordium","Rf"},
{105, "hahnium", "Ha"},
{106, "seaborgium", "Sg"},
{107, "bohrium", "Bh"},
{108, "hassium", "Hs"},
{109, "meitnerium", "Mt"},
{110, "darmstadtium", "Ds"},
{111, "roentgenium", "Rg"},
{112, "ununbium", "Uub"},
{113, "ununtrium", "Uut"},
{114, "ununquadium", "Uuq"},
{115, "ununpentium", "Uup"},
{116, "ununhexium", "Uuh"},
{117, "ununseptium", "Uus"},
{118, "ununoctium", "Uuo"}
};
}
}
#endif /* end of include guard: LIBINT2_CHEMISTRY_ELEMENTS_H */
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