elements.h

/*
 *  Copyright (C) 2004-2021 Edward F. Valeev
 *
 *  This file is part of Libint.
 *
 *  Libint is free software: you can redistribute it and/or modify
 *  it under the terms of the GNU Lesser General Public License as published by
 *  the Free Software Foundation, either version 3 of the License, or
 *  (at your option) any later version.
 *
 *  Libint 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 Lesser General Public License for more details.
 *
 *  You should have received a copy of the GNU Lesser General Public License
 *  along with Libint.  If not, see <http://www.gnu.org/licenses/>.
 *
 */
 
#ifndef INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_
#define INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_
 
#include <string>
#include <vector>
 
namespace libint2 {
  namespace chemistry {
 
    struct element {
        unsigned short Z;
        std::string name;
        std::string symbol;
    };
 
    static const std::vector<element>& get_element_info() {
      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, "copernicium", "Cn"},
           {113, "nihonium", "Nh"},
           {114, "flerovium", "Fl"},
           {115, "moscovium", "Mc"},
           {116, "livermorium", "Lv"},
           {117, "tennessine", "Ts"},
           {118, "oganesson", "Og"}
          };
      return element_info;
    }
  }  // namespace chemistry
}  // namespace libint2
 
#endif  // INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_