Changeset 5011


Ignore:
Timestamp:
Aug 6, 2021 8:54:36 AM (4 months ago)
Author:
vondreele
Message:

incommensurate magnetic structure factors very close to correct

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r5009 r5011  
    17301730    Am = np.array(MSSdata[3:]).T[:,0,:]   #atoms x cos mag mods; only 1 wave used
    17311731    Bm = np.array(MSSdata[:3]).T[:,0,:]   #...sin mag mods
    1732     SGMT = np.array([ops[0].T for ops in SGData['SGOps']])        #not .T!!
     1732    SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!!
    17331733    Sinv = np.array([nl.inv(ops[0]) for ops in SSGData['SSGOps']])
    17341734    SGT = np.array([ops[1] for ops in SSGData['SSGOps']])
     
    17501750    phi = np.inner((XYZ-SGT[:,:3][nxs,:,:]),modQ).T
    17511751    TA = np.sum(mst[nxs,:,:]*(XYZ-SGT[:,:3][nxs,:,:]),axis=-1).T
    1752     phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]+phi[nxs,:,:])-SGT[:,3][nxs,:,nxs]
     1752    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs])+SGT[:,3][nxs,:,nxs]-phi[nxs,:,:]
    17531753    psin = np.sin(twopi*phase)      #tau,ops,atms
    17541754    pcos = np.cos(twopi*phase)
  • trunk/GSASIIstrMath.py

    r5009 r5011  
    16431643            fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
    16441644# #put into cartesian space
    1645             facm = np.inner(fasm,uAmat)       #uBmat best fit for DyMnGe
    1646             fbcm = np.inner(fbsm,uAmat)
     1645            facm = np.inner(fasm,uBmat)       #uBmat best fit for DyMnGe; +,- & -,+ fams, fbms
     1646            fbcm = np.inner(fbsm,uBmat)
    16471647#form e.F dot product
    16481648            eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau       
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