Ignore:
Timestamp:
Mar 25, 2019 1:32:58 PM (3 years ago)
Author:
vondreele
Message:

another try at incomm. mag. str. fctr.

File:
1 edited

Legend:

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  • trunk/GSASIIstrMath.py

    r3859 r3861  
    15181518       
    15191519        mXYZ = np.array([[xyz[0] for xyz in list(G2spc.GenAtom(xyz,SGData,All=True,Move=True))] for xyz in (Xdata+dXdata).T])%1. #Natn,Nop,xyz
    1520         MmodA,MmodB = G2mth.MagMod(mXYZ,modQ,MSSdata,SSGData)   #Re cos/Im sin,Nops,Natm,Nwaves,Mxyz
    1521         MmodA = np.inner(MmodA,uAmat.T)*(SGData['MagMom']/SGData['SpnFlp'])[:,nxs,nxs,nxs]   #make cartesian * apply det(ops)
    1522         MmodB = np.inner(MmodB,uAmat.T)*(SGData['MagMom']/SGData['SpnFlp'])[:,nxs,nxs,nxs]
     1520        MmodA,MmodB = G2mth.MagMod(mXYZ,modQ,MSSdata,SGData,SSGData)   #Re cos/Im sin,Nops,Natm,Nwaves,Mxyz
     1521        MmodA *= (SGData['MagMom']/SGData['SpnFlp'])[:,nxs,nxs,nxs]   #apply det(ops)
     1522        MmodB *= (SGData['MagMom']/SGData['SpnFlp'])[:,nxs,nxs,nxs]
     1523        MmodA = np.inner(MmodA,uAmat.T)   #make cartesian
     1524        MmodB = np.inner(MmodB,uAmat.T)
    15231525       
    15241526    FF = np.zeros(len(Tdata))
     
    15901592            phasem = twopi*np.inner(H.T[:,:3],mXYZ)
    15911593            phasem = np.swapaxes(phasem,1,2)
     1594            cosm = np.cos(phasem)
    15921595            sinm = np.sin(phasem)
    1593             cosm = np.cos(phasem)
    15941596            MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
    15951597            TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Fdata*Mdata*MF/(2*Nops)     #Nref,Natm
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