Changeset 2000


Ignore:
Timestamp:
Oct 12, 2015 1:00:08 PM (6 years ago)
Author:
vondreele
Message:

fix structure factor & derivatives for single crystal & twins
fix U2Uij, etc. - remove 2 factor for off diagonal Uijs

File:
1 edited

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Added
Removed

  • trunk/GSASIIstrMath.py

    r1999 r2000  
    849849        fot = (FF+FP-Bab)*Tcorr
    850850        fotp = FPP*Tcorr       
    851         fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr]) # array(2,nTwin,nEqv,nAtoms)
     851        fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-Flack*FPP*sinp*Tcorr])
    852852        fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,Flack*FPP*cosp*Tcorr])
    853853        fas = np.sum(np.sum(fa,axis=-1),axis=-1)      #real sum over atoms & unique hkl array(2,nTwins)
    … …  
    898898                2.*(fbs[0]*dfbdua[0]+fbs[1]*dfbdua[1])
    899899        else:
    900             SA = fas[0]-fbs[1]
     900            SA = fas[0]+fbs[1]
    901901            SB = fbs[0]+fas[1]
    902902            if nTwin > 1:
    903                 dFdfr[iref] = [2.*TwMask[it]*SA[it]*(dfadfr[0][it]+dfbdfr[1][it])*Mdata/len(Uniq[it])+ \
    904                     2.*TwMask[it]*SB[it]*(dfbdfr[0][it]+dfadfr[1][it])*Mdata/len(Uniq[it]) for it in range(nTwin)]
    905                 dFdx[iref] = [2.*TwMask[it]*SA[it]*(dfadx[it][0]+dfbdx[it][1])+2.*TwMask[it]*SB[it]*(dfbdx[it][0]+dfadx[it][1]) for it in range(nTwin)]
    906                 dFdui[iref] = [2.*TwMask[it]*SA[it]*(dfadui[0][it]+dfbdui[1][it])+2.*TwMask[it]*SB[it]*(dfbdui[0][it]+dfadui[1][it]) for it in range(nTwin)]
    907                 dFdua[iref] = [2.*TwMask[it]*SA[it]*(dfadua[it][0]+dfbdua[it][1])+2.*TwMask[it]*SB[it]*(dfbdua[it][0]+dfadua[it][1]) for it in range(nTwin)]
     903                dFdfr[iref] = [2.*TwMask[it]*(fas[0][it]*dfadfr[0][it]+fas[1][it]*dfadfr[1][it]+fbs[0][it]*dfbdfr[0][it]+fbs[1][it]*dfbdfr[1][it])*Mdata/len(Uniq[it]) for it in range(nTwin)]
     904                dFdx[iref] = [2.*TwMask[it]*(fas[0][it]*dfadx[it][0]+fas[1][it]*dfadx[it][1]+fbs[0][it]*dfbdx[it][0]+fbs[1][it]*dfbdx[it][1]) for it in range(nTwin)]
     905                dFdui[iref] = [2.*TwMask[it]*(fas[0][it]*dfadui[it][0]+fas[1][it]*dfadui[it][1]+fbs[0][it]*dfbdui[it][0]+fbs[1][it]*dfbdui[it][1]) for it in range(nTwin)]
     906                dFdua[iref] = [2.*TwMask[it]*(fas[0][it]*dfadua[it][0]+fas[1][it]*dfadua[it][1]+fbs[0][it]*dfbdua[it][0]+fbs[1][it]*dfbdua[it][1]) for it in range(nTwin)]
    908907                dFdtw[iref] = np.sum(TwMask*fas,axis=0)**2+np.sum(TwMask*fbs,axis=0)**2
    909908               
    910909            else:   #these are good for no twin single crystals
    911                 dFdfr[iref] = 2.*SA*(dfadfr[0]+dfbdfr[1])*Mdata/len(Uniq)+ \
    912                     2.*SB*(dfbdfr[0]+dfadfr[1])*Mdata/len(Uniq) #array(nRef,nAtom)
    913                 dFdx[iref] = 2.*SA*(dfadx[0]+dfbdx[1])+2.*SB*(dfbdx[0]+dfadx[1])    #array(nRef,nAtom,3)
    914                 dFdui[iref] = 2.*SA*(dfadui[0]+dfbdui[1])+2.*SB*(dfbdui[0]+dfadui[1])   #array(nRef,nAtom)
    915                 dFdua[iref] = 2.*SA*(dfadua[0]+dfbdua[1])+2.*SB*(dfbdua[0]+dfadua[1])    #array(nRef,nAtom,6)
     910                dFdfr[iref] = 2.*(fas[0]*dfadfr[0]+fas[1]*dfadfr[1]+fbs[0]*dfbdfr[0]+fbs[1]*dfbdfr[1])*Mdata/len(Uniq)
     911                dFdx[iref] = 2.*(fas[0]*dfadx[0]+fas[1]*dfadx[1]+fbs[0]*dfbdx[0]+fbs[1]*dfbdx[1])
     912                dFdui[iref] = 2.*(fas[0]*dfadui[0]+fas[1]*dfadui[1]+fbs[0]*dfbdui[0]+fbs[1]*dfbdui[1])
     913                dFdua[iref] = 2.*(fas[0]*dfadua[0]+fas[1]*dfadua[1]+fbs[0]*dfbdua[0]+fbs[1]*dfbdua[1])
    916914                dFdfl[iref] = -SA*dfadfl-SB*dfbdfl  #array(nRef,)
    917915        dFdbab[iref] = 2.*fas[0]*np.array([np.sum(dfadba*dBabdA),np.sum(-dfadba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T+ \
    … …  
    930928            dFdvDict[pfx+'AU22:'+str(i)] = np.sum(dFdua.T[1][i]*TwinFr[:,np.newaxis],axis=0)
    931929            dFdvDict[pfx+'AU33:'+str(i)] = np.sum(dFdua.T[2][i]*TwinFr[:,np.newaxis],axis=0)
    932             dFdvDict[pfx+'AU12:'+str(i)] = np.sum(dFdua.T[3][i]*TwinFr[:,np.newaxis],axis=0)
    933             dFdvDict[pfx+'AU13:'+str(i)] = np.sum(dFdua.T[4][i]*TwinFr[:,np.newaxis],axis=0)
    934             dFdvDict[pfx+'AU23:'+str(i)] = np.sum(dFdua.T[5][i]*TwinFr[:,np.newaxis],axis=0)
     930            dFdvDict[pfx+'AU12:'+str(i)] = 2.*np.sum(dFdua.T[3][i]*TwinFr[:,np.newaxis],axis=0)
     931            dFdvDict[pfx+'AU13:'+str(i)] = 2.*np.sum(dFdua.T[4][i]*TwinFr[:,np.newaxis],axis=0)
     932            dFdvDict[pfx+'AU23:'+str(i)] = 2.*np.sum(dFdua.T[5][i]*TwinFr[:,np.newaxis],axis=0)
    935933    else:
    936934        for i in range(len(Mdata)):
    … …  
    943941            dFdvDict[pfx+'AU22:'+str(i)] = dFdua.T[1][i]
    944942            dFdvDict[pfx+'AU33:'+str(i)] = dFdua.T[2][i]
    945             dFdvDict[pfx+'AU12:'+str(i)] = dFdua.T[3][i]
    946             dFdvDict[pfx+'AU13:'+str(i)] = dFdua.T[4][i]
    947             dFdvDict[pfx+'AU23:'+str(i)] = dFdua.T[5][i]
     943            dFdvDict[pfx+'AU12:'+str(i)] = 2.*dFdua.T[3][i]
     944            dFdvDict[pfx+'AU13:'+str(i)] = 2.*dFdua.T[4][i]
     945            dFdvDict[pfx+'AU23:'+str(i)] = 2.*dFdua.T[5][i]
    948946        dFdvDict[phfx+'Flack'] = 4.*dFdfl.T
    949947    dFdvDict[phfx+'BabA'] = dFdbab.T[0]
    … …  
    12531251            SB = fbs[0]+fas[1]
    12541252            if nTwin > 1:
    1255                 dFdfr[iref] = [2.*TwMask[it]*SA[it]*(dfadfr[0][it]+dfbdfr[1][it])*Mdata/len(Uniq[it])+ \
    1256                     2.*TwMask[it]*SB[it]*(dfbdfr[0][it]+dfadfr[1][it])*Mdata/len(Uniq[it]) for it in range(nTwin)]
    1257                 dFdx[iref] = [2.*TwMask[it]*SA[it]*(dfadx[it][0]+dfbdx[it][1])+2.*TwMask[it]*SB[it]*(dfbdx[it][0]+dfadx[it][1]) for it in range(nTwin)]
    1258                 dFdui[iref] = [2.*TwMask[it]*SA[it]*(dfadui[0][it]+dfbdui[1][it])+2.*TwMask[it]*SB[it]*(dfbdui[0][it]+dfadui[1][it]) for it in range(nTwin)]
    1259                 dFdua[iref] = [2.*TwMask[it]*SA[it]*(dfadua[it][0]+dfbdua[it][1])+2.*TwMask[it]*SB[it]*(dfbdua[it][0]+dfadua[it][1]) for it in range(nTwin)]
     1253                dFdfr[iref] = [2.*TwMask[it]*(fas[0][it]*dfadfr[0][it]+fas[1][it]*dfadfr[1][it]+fbs[0][it]*dfbdfr[0][it]+fbs[1][it]*dfbdfr[1][it])*Mdata/len(Uniq[it]) for it in range(nTwin)]
     1254                dFdx[iref] = [2.*TwMask[it]*(fas[0][it]*dfadx[it][0]+fas[1][it]*dfadx[it][1]+fbs[0][it]*dfbdx[it][0]+fbs[1][it]*dfbdx[it][1]) for it in range(nTwin)]
     1255                dFdui[iref] = [2.*TwMask[it]*(fas[0][it]*dfadui[it][0]+fas[1][it]*dfadui[it][1]+fbs[0][it]*dfbdui[it][0]+fbs[1][it]*dfbdui[it][1]) for it in range(nTwin)]
     1256                dFdua[iref] = [2.*TwMask[it]*(fas[0][it]*dfadua[it][0]+fas[1][it]*dfadua[it][1]+fbs[0][it]*dfbdua[it][0]+fbs[1][it]*dfbdua[it][1]) for it in range(nTwin)]
     1257                dFdGx[iref] = [2.*TwMask[it]*(fas[0][it]*dfadGx[0]+fas[1][it]*dfadGx[1]+fbs[0][it]*dfbdGx[0]+fbs[1][it]*dfbdGx[1]) for it in range(nTwin)]
    12601258                dFdtw[iref] = np.sum(TwMask*fas,axis=0)**2+np.sum(TwMask*fbs,axis=0)**2
    12611259               
    12621260            else:   #these are good for no twin single crystals
    1263                 dFdfr[iref] = 2.*SA*(dfadfr[0]+dfbdfr[1])*Mdata/len(Uniq)+ \
    1264                     2.*SB*(dfbdfr[0]+dfadfr[1])*Mdata/len(Uniq) #array(nRef,nAtom)
    1265                 dFdx[iref] = 2.*SA*(dfadx[0]+dfbdx[1])+2.*SB*(dfbdx[0]+dfadx[1])    #array(nRef,nAtom,3)
    1266                 dFdui[iref] = 2.*SA*(dfadui[0]+dfbdui[1])+2.*SB*(dfbdui[0]+dfadui[1])   #array(nRef,nAtom)
    1267                 dFdua[iref] = 2.*SA*(dfadua[0]+dfbdua[1])+2.*SB*(dfbdua[0]+dfadua[1])    #array(nRef,nAtom,6)
     1261                dFdfr[iref] = 2.*(fas[0]*dfadfr[0]+fas[1]*dfadfr[1]+fbs[0]*dfbdfr[0]+fbs[1]*dfbdfr[1])*Mdata/len(Uniq) #array(nRef,nAtom)
     1262                dFdx[iref] = 2.*(fas[0]*dfadx[0]+fbs[1]*dfbdx[1]+fbs[0]*dfbdx[0]+fas[1]*dfadx[1])    #array(nRef,nAtom,3)
     1263                dFdui[iref] = 2.*(fas[0]*dfadui[0]+fbs[1]*dfbdui[1]+fbs[0]*dfbdui[0]+fas[1]*dfadui[1])   #array(nRef,nAtom)
     1264                dFdua[iref] = 2.*(fas[0]*dfadua[0]+fbs[1]*dfbdua[1]+fbs[0]*dfbdua[0]+fas[1]*dfadua[1])    #array(nRef,nAtom,6)
    12681265                dFdfl[iref] = -SA*dfadfl-SB*dfbdfl                  #array(nRef,)
    1269                 dFdGx[iref] = 2.*SA*(dfadGx[0]+dfbdGx[1])+2.*SB*(dfadGx[1]+dfbdGx[0])      #array(nRef,natom,nwave,6)
     1266                dFdGx[iref] = 2.*(fas[0]*dfadGx[0]+fas[1]*dfadGx[1]+fbs[0]*dfbdGx[0]+fbs[1]*dfbdGx[1])      #array(nRef,natom,nwave,6)
    12701267        dFdbab[iref] = 2.*fas[0]*np.array([np.sum(dfadba*dBabdA),np.sum(-dfadba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T+ \
    12711268            2.*fbs[0]*np.array([np.sum(dfbdba*dBabdA),np.sum(-dfbdba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
    … …  
    12801277        dFdvDict[pfx+'AU22:'+str(i)] = dFdua.T[1][i]
    12811278        dFdvDict[pfx+'AU33:'+str(i)] = dFdua.T[2][i]
    1282         dFdvDict[pfx+'AU12:'+str(i)] = dFdua.T[3][i]
    1283         dFdvDict[pfx+'AU13:'+str(i)] = dFdua.T[4][i]
    1284         dFdvDict[pfx+'AU23:'+str(i)] = dFdua.T[5][i]
     1279        dFdvDict[pfx+'AU12:'+str(i)] = 2.*dFdua.T[3][i]
     1280        dFdvDict[pfx+'AU13:'+str(i)] = 2.*dFdua.T[4][i]
     1281        dFdvDict[pfx+'AU23:'+str(i)] = 2.*dFdua.T[5][i]
    12851282        for j in range(XSSdata.shape[1]):
    12861283            dFdvDict[pfx+'Xsin:'+str(i)+':'+str(j)] = dFdGx.T[0][j][i]
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