# This file is part of PyEPFD
# Copyright (c) 2023 Arpan Kundu
# See the LICENCE.md in root directory for full license information.

"""Energy onversion factors"""
ha2unit = {
          'Ha':  1.00000000000000,
          'eV':  27.2107,
          'meV': 27210.7,
          'cm-1': 219474.632947786,
          'kcal/mol': 627.503,
          'kJ/mol': 2625.5,
          'K': 315777.0,
          'THz': 6579.66
          }
ev2unit = {
          'Ha': 0.0367502,
          'eV': 1.0000000,
          'meV': 1000.0000,
          'cm-1': 8065.73,
          'kcal/mol': 23.0609,
          'kJ/mol': 96.4869,
          'K': 11604.9,
          'THz': 241.804
          }
### length conversion dictionaries
bohr2unit= {"angstrom": 0.529177249, "atomic_unit": 1.000000000}
unit2bohr= {"angstrom": 1.8897259886, "atomic_unit": 1.000000000}
ang2unit = {"angstrom": 1.000000000, "atomic_unit": 1.8897259886}
unit2ang = {"angstrom": 1.000000000, "atomic_unit": 0.529177249}

amu = 1822.8885
eps = 1e-8 # epsilon a small number to compare 0

### masses in amu
masses  = {
        "X": 1.0000,      
        "H": 1.00794,
        "D": 2.0141,
        "H2": 2.0160,
        "T": 3.016049,
        "He": 4.002602,
        "Li": 6.9410,
        "Be": 9.012182,
        "B": 10.811,
        "C": 12.0107,
        "C13": 13.00335,
        "C14": 14.003241,
        "N": 14.00674,
        "O": 15.9994,
        "O17": 16.9991315,
        "O18": 17.9991610,
        "F": 18.998403,
        "Ne": 20.1797,
        "Na": 22.989770,
        "Mg": 24.3050,
        "Al": 26.981538,
        "Si": 28.0855,
        "P": 30.973761,
        "S": 32.066,
        "Cl": 35.4527,
        "Cl37": 36.96590259,
        "Ar": 39.9480,
        "K": 39.0983,
        "Ca": 40.078,
        "Sc": 44.955910,
        "Ti": 47.867,
        "V": 50.9415,
        "Cr": 51.9961,
        "Mn": 54.938049,
        "Fe": 55.845,
        "Co": 58.933200,
        "Ni": 58.6934,
        "Cu": 63.546,
        "Zn": 65.39,
        "Ga": 69.723,
        "Ge": 72.61,
        "As": 74.92160,
        "Se": 78.96,
        "Br": 79.904,
        "Br81": 80.9163,
        "Kr": 83.80,
        "Rb": 85.4678,
        "Sr": 87.62,
        "Y": 88.90585,
        "Zr": 91.224,
        "Nb": 92.90638,
        "Mo": 95.94,
        "Tc": 98,
        "Ru": 101.07,
        "Rh": 102.90550,
        "Pd": 106.42,
        "Ag": 107.8682,
        "Cd": 112.411,
        "In": 114.818,
        "Sn": 118.710,
        "Sb": 121.760,
        "Te": 127.60,
        "I": 126.90447,
        "Xe": 131.29,
        "Cs": 132.90545,
        "Ba": 137.327,
        "La": 138.9055,
        "Ce": 140.166,
        "Pr": 140.90765,
        "Nd": 144.24,
        "Pm": 145,
        "Sm": 150.36,
        "Eu": 151.964,
        "Gd": 157.25,
        "Tb": 158.92534,
        "Dy": 162.50,
        "Ho": 164.93032,
        "Er": 167.26,
        "Tm": 168.93241,
        "Yb": 173.04,
        "Lu": 174.967,
        "Hf": 178.49,
        "Ta": 180.9479,
        "W": 183.84,
        "Re": 186.207,
        "Os": 190.23,
        "Ir": 192.217,
        "Pt": 195.078,
        "Au": 196.96655,
        "Hg": 200.59,
        "Tl": 204.3833,
        "Pb": 207.2,
        "Bi": 208.98038,
        "Po": 209,
        "At": 210,
        "Rn": 222,
        "Fr": 223,
        "Ra": 226,
        "Ac": 227,
        "Th": 232.0381,
        "Pa": 231.03588,
        "U": 238.0289,
        "Np": 237,
        "Pu": 244,
        "Am": 243,
        "Cm": 247,
        "Bk": 247,
        "Cf": 251,
        "Es": 252,
        "Fm": 257,
        "Md": 258,
        "No": 259,
        "Lr": 262,
        "Rf": 267,
        "Db": 268,
        "Sg": 269,
        "Bh": 270,
        "Hs": 269,
        "Mt": 278,
        "Ds": 281,
        "Rg": 280,
        "Cn": 285,
        "Uut": 286,
        "Fl": 289,
        "Uup": 288,
        "Lv": 293,
        "Uus": 294,
        "Uuo": 294,
    }

