Ignore:
Timestamp:
Nov 14, 2016 9:23:02 AM (5 years ago)
Author:
vondreele
Message:

Do Ivo's changes & some more work on mag derivatives.

File:
1 edited

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  • trunk/GSASIIstrMath.py

    r2520 r2522  
    10821082        #sums below are over Nops - real part
    10831083        dfadfr = np.sum(fam/occ,axis=2)        #array(Mxyz,refBlk,nAtom) Fdata != 0 avoids /0. problem deriv OK
    1084         dfadx = np.sum(-twopi*Uniq[nxs,:,:,nxs,:]*famx[:,:,:,:,nxs],axis=2)          #deriv OK
     1084        dfadx = np.sum(twopi*Uniq[nxs,:,:,nxs,:]*famx[:,:,:,:,nxs],axis=2)          #deriv OK
    10851085        dfadmx = np.sum(dmx*TMcorr[nxs,:,nxs,:]*cosm[nxs,:,:,:],axis=2)
    10861086        dfadui = np.sum(-SQfactor[:,nxs,nxs]*fam,axis=2) #array(Ops,refBlk,nAtoms)  deriv OK
     
    10881088        # imaginary part; array(3,refBlk,nAtom,3) & array(3,refBlk,nAtom,6)
    10891089        dfbdfr = np.sum(fbm/occ,axis=2)        #array(mxyz,refBlk,nAtom) Fdata != 0 avoids /0. problem
    1090         dfbdx = np.sum(-twopi*Uniq[nxs,:,:,nxs,:]*fbmx[:,:,:,:,nxs],axis=2)
     1090        dfbdx = np.sum(twopi*Uniq[nxs,:,:,nxs,:]*fbmx[:,:,:,:,nxs],axis=2)
    10911091        dfbdmx = np.sum(dmx*TMcorr[nxs,:,nxs,:]*sinm[nxs,:,:,:],axis=2)
    10921092        dfbdui = np.sum(-SQfactor[:,nxs,nxs]*fbm,axis=2) #array(Ops,refBlk,nAtoms)
     
    10981098        dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0)
    10991099        dFdua[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadua+fbms[:,:,nxs,nxs]*dfbdua,axis=0)
    1100 #        GSASIIpath.IPyBreak()
     1100        GSASIIpath.IPyBreak()
    11011101        iBeg += blkSize
    11021102    print ' %d derivative time %.4f\r'%(nRef,time.time()-time0)
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