Skip to content
Snippets Groups Projects
Commit de3a13d3 authored by Alessandro Mirone's avatar Alessandro Mirone
Browse files

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

parent f76fc29d
No related branches found
No related tags found
No related merge requests found
......@@ -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+')
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment