Ignore:
Timestamp:
Sep 7, 2014 1:37:26 PM (7 years ago)
Author:
vondreele
Message:

correct Uij to U6 conversions Uij = Uk/2 for i != j; k > 2 in G2lattice & G2spc
This fixes derivative issues for aniso tropic atoms in Al2O3
change names of sytsyms e.g. 2(100) to 2(x) for non-hex/trig space groups. Removes possible ambiguity with ortho, etc. cases.
Still checking extinction issues

File:
1 edited

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  • trunk/GSASIIlattice.py

    r1475 r1489  
    268268    """
    269269    U = np.array([
    270         [U6[0],  U6[3],  U6[4]],
    271         [U6[3],  U6[1],  U6[5]],
    272         [U6[4],  U6[5],  U6[2]]])
     270        [U6[0],  U6[3]/2.,  U6[4]/2.],
     271        [U6[3]/2.,  U6[1],  U6[5]/2.],
     272        [U6[4]/2.,  U6[5]/2.,  U6[2]]])
    273273    return U
    274274
     
    277277    NB: there is a non numpy version in GSASIIspc: Uij2U
    278278    """
    279     U6 = np.array([U[0][0],U[1][1],U[2][2],U[0][1],U[0][2],U[1][2]])
     279    U6 = np.array([U[0][0],U[1][1],U[2][2],U[0][1]*2.,U[0][2]*2.,U[1][2]*2.])
    280280    return U6
    281281
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