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Initial Work on Reading Crystal and Creation Gaussian Input

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Vitor Hideyoshi
2022-12-26 06:49:14 -03:00
parent 787d17eccd
commit 3716017cb0
30 changed files with 3262 additions and 852 deletions
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crystalpol/shared/utils/ptable.py Normal file
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# Tuple of atom symbols
atom_symbol = ("00",
"H ", "He",
"Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne",
"Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar",
"K ", "Ca", "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br",
"Kr",
"Rb", "Sr", "Y ", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I ",
"Xe",
"Cs", "Ba",
"La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu",
"Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Ti", "Pb", "Bi", "Po", "At", "Rn",
"Fr", "Ra",
"Ac", "Th", "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr")
# Tuple of atom masses
atom_mass = (0.0,
1.0079, 4.0026,
6.9410, 9.0122, 10.811, 12.011, 14.007, 15.999, 18.998, 20.180,
22.990, 24.305, 26.982, 28.086, 30.974, 32.065, 35.453, 39.948,
39.098, 40.078, 44.956, 47.867, 50.942, 51.996, 54.938, 55.845, 58.933, 58.693, 63.546, 65.409, 69.723,
72.640, 74.922, 78.960, 79.904, 83.798,
85.468, 87.620, 88.906, 91.224, 92.906, 95.940, 98.000, 101.07, 102.91, 106.42, 107.87, 112.41, 114.82,
118.71, 121.76, 127.60, 126.90, 131.29,
132.91, 137.33,
138.91, 140.12, 140.91, 144.24, 145.00, 150.36, 151.96, 157.25, 158.93, 162.50, 164.93, 167.26, 168.93,
173.04, 174.97,
178.49, 180.95, 183.84, 186.21, 190.23, 192.22, 195.08, 196.97, 200.59, 204.38, 207.20, 208.98, 209.00,
210.00, 222.00,
223.00, 226.00,
227.00, 232.04, 231.04, 238.03, 237.00, 244.00, 243.00, 247.00, 247.00, 251.00, 252.00, 257.00, 258.00,
259.00, 262.00)