Changeset 2752 for trunk/GSASIIstrMath.py
 Timestamp:
 Mar 9, 2017 8:54:25 AM (5 years ago)
 File:

 1 edited
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trunk/GSASIIstrMath.py
r2750 r2752 849 849 if not SGData['SGInv'] and 'S' in calcControls[hfx+'histType'] and phfx+'Flack' in parmDict: 850 850 Flack = 1.2.*parmDict[phfx+'Flack'] 851 time0 = time.time()851 # time0 = time.time() 852 852 #reflection processing begins here  big arrays! 853 853 iBeg = 0 … … 941 941 # GSASIIpath.IPyBreak() 942 942 iBeg += blkSize 943 print ' %d derivative time %.4f\r'%(nRef,time.time()time0)943 # print ' %d derivative time %.4f\r'%(nRef,time.time()time0) 944 944 #loop over atoms  each dict entry is list of derivatives for all the reflections 945 945 for i in range(len(Mdata)): … … 1078 1078 #accumulate derivatives 1079 1079 dFdfr[iBeg:iFin] = 2.*np.sum((fams[:,:,nxs]*dfadfr+fbms[:,:,nxs]*dfbdfr)*Mdata/Nops,axis=0) #ok 1080 dFdx[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)#ok1080 dFdx[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0) #ok 1081 1081 dFdMx[:,iBeg:iFin,:] = 2.*(fams[:,:,nxs]*dfadmx+fbms[:,:,nxs]*dfbdmx) #problems 1082 1082 dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0) #ok
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