Changeset 3774 for trunk/GSASIIpwd.py


Ignore:
Timestamp:
Jan 3, 2019 9:32:48 AM (3 years ago)
Author:
vondreele
Message:

fix super indexing problem in transposeHKLF
fix reflection generation for incommensurate mag case in G2lattice & G2pwd
clean up non Fourier modulation calcs & remove analytic derivative stuff (now numeric)
fix uij derivative bug
work on incommensurate magnetic sturcture factors - not working yet
clean up of testDeriv - better choices for delt & force reflection regeneration before each derivative test

File:
1 edited

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  • trunk/GSASIIpwd.py

    r3712 r3774  
    10641064    SSdH = [vec*h for h in range(-maxH,maxH+1)]
    10651065    SSdH = dict(zip(range(-maxH,maxH+1),SSdH))
     1066    ifMag = False
     1067    if 'MagSpGrp' in SGData:
     1068        ifMag = True
    10661069    for h,k,l,d in HKL:
    10671070        ext = G2spc.GenHKLf([h,k,l],SGData)[0]
     
    10751078                if d >= dmin:
    10761079                    HKLM = np.array([h,k,l,dH])
    1077                     if G2spc.checkSSextc(HKLM,SSGData):
     1080                    if G2spc.checkSSextc(HKLM,SSGData) or ifMag:
    10781081                        HKLs.append([h,k,l,dH,d,G2lat.Dsp2pos(Inst,d),-1])   
    10791082    return G2lat.sortHKLd(HKLs,True,True,True)
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