corrected unit-conversion-factors for calculating Debye-Waller factors

ab2tds/TDS_Simmetry.py

@@ -1711,14 +1711,15 @@ def CalcDWatT(Temperature ,  calculatedDatas, filename= None, md5postfix=None, o
   # amu = 1822.8897312974866 electrons
   # cm-1 ==> Hartree  cm-1 =  4.5563723521675276e-06 Hartree
   # Bohr = 0.529177249 Angstroems
+  Bohr = 0.529177249
   factor_forcoth = 4.5563723521675276e-06*1.0/(2.0*Temperature_Hartree)
 
-  factor_for_omegam1 = 1.0/ (2*math.pi*4.5563723521675276e-06)
+  factor_for_omegam1 = 1.0/ (4.5563723521675276e-06)
   factor_for_atomicmass =1.0/4 * 1.0/1822.8897312974866
   
   # ----------------------------------------------------
   # to be applied on the summed result with masses also 
-  global_factor = factor_for_atomicmass*factor_for_omegam1
+  global_factor = factor_for_atomicmass*factor_for_omegam1 * Bohr*Bohr
 
   namemd5=filename+"."+md5postfix
   h5=h5py.File(namemd5,'r+')