Vitor Hideyoshi
2a4e9eff0c
This commit adds the methods that were present in the Gaussian.py file into the SetGlobals.py file and packages the program into a diceplayer module so it can be ran using 'python3 -m diceplayer' Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
35 lines
1.9 KiB
Python
35 lines
1.9 KiB
Python
#### Label used in Dice for a ghost atom
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dice_ghost_label = "Xx"
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#### Tuple of atom symbols
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atomsymb = ( "00",
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"H ", "He",
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"Li","Be", "B ","C ","N ","O ","F ","Ne",
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"Na","Mg", "Al","Si","P ","S ","Cl","Ar",
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"K ","Ca","Sc","Ti","V ","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr",
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"Rb","Sr","Y ","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I ","Xe",
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"Cs","Ba",
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"La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu",
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"Hf","Ta","W ","Re","Os","Ir","Pt","Au","Hg","Ti","Pb","Bi","Po","At","Rn",
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"Fr","Ra",
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"Ac","Th","Pa","U ","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr",
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dice_ghost_label )
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#### Tuple of atom masses
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atommass = ( 0.0,
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1.0079, 4.0026,
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6.9410,9.0122, 10.811,12.011,14.007,15.999,18.998,20.180,
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22.990,24.305, 26.982,28.086,30.974,32.065,35.453,39.948,
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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,
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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,
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132.91,137.33,
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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,
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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,
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223.00,226.00,
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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,
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0.000 )
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#### Number of the ghost atom
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ghost_number = len(atomsymb) - 1 |