v0.0.1

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
2021-06-17 20:01:42 -03:00
commit 2899031b71
31 changed files with 12048 additions and 0 deletions
--- a/DPpack/PTable.py
+++ b/DPpack/PTable.py
@@ -0,0 +1,35 @@
+####  Label used in Dice for a ghost atom
+dice_ghost_label = "Xx"
+
+####  Tuple of atom symbols
+atomsymb = ( "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",
+               dice_ghost_label )
+               
+####  Tuple of atom masses  
+atommass = ( 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,
+                     0.000 )
+
+####  Number of the ghost atom
+ghost_number = len(atomsymb) - 1