Changeset 2534

Timestamp:

Nov 18, 2016 1:41:13 PM (7 years ago)

Author:

vondreele

Message:

fix exp importer for magnetic structures - mishandled U's

Location:

trunk

Files:

• GSASIIstrMath.py (modified) (3 diffs)
• imports/G2phase.py (modified) (1 diff)

trunk/GSASIIstrMath.py

@@ -1012 +1012 @@
     Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata   #flip vectors according to spin flip
     Gdata = np.inner(Amat,Gdata.T)              #convert back to cart. space MXYZ, Natoms, NOps
-    dGdM = SGData['MagMom'][nxs,:,nxs]*dGdM
+#    dGdM = SGData['MagMom'][nxs,:,nxs]*dGdM
     Gdata = np.swapaxes(Gdata,1,2)              # put Natoms last - Mxyz,Nops,Natms
 #    GSASIIpath.IPyBreak()
@@ -1070 +1070 @@
         Q = HM[:,:,nxs,nxs]*eDotK[nxs,:,:,:]-Gdata[:,nxs,:,:] #Mxyz,Nref,Nop,Natm = BPM in magstrfc.for OK
         dqdm = np.array([np.outer(hm,hm)-np.eye(3) for hm in HM.T]).T   #Mxyz,Mxyz,Nref (3x3 matrix)
-        dqmx = np.sum(dqdm[:,:,:,nxs,nxs]*dGdm[:,nxs,nxs,:1,:],axis=0)   #matrix * vector = vector
-        dmx = Q*dGdM[:,nxs,:1,:]+dqmx                                    #*Mag canceled out of dqmx term
+        dqmx = np.sum(dqdm[:,:,:,nxs,nxs]*dGdm[:,nxs,nxs,:,:]*SGData['SpnFlp'][nxs,nxs,nxs,:,nxs],axis=0)   #matrix * vector = vector
+        dmx = Q*dGdM[:,nxs,:,:]+dqmx                                    #*Mag canceled out of dqmx term
 #        GSASIIpath.IPyBreak()
 #
@@ -1093 +1093 @@
         dfbdua = np.sum(-Hij[nxs,:,:,nxs,:]*fbm[:,:,:,:,nxs],axis=2)
         #accumulate derivatives    
-        dFdfr[iBeg:iFin] = 2.*np.sum((fams[:,:,nxs]*dfadfr+fbms[:,:,nxs]*dfbdfr)*Mdata/Nops,axis=0)
-        dFdx[iBeg:iFin] =  2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)
-        dFdMx[:,iBeg:iFin,:] = 2.*(fams[:,:,nxs]*dfadmx+fbms[:,:,nxs]*dfbdmx)
-        dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0)
-        dFdua[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadua+fbms[:,:,nxs,nxs]*dfbdua,axis=0)
+        dFdfr[iBeg:iFin] = 2.*np.sum((fams[:,:,nxs]*dfadfr+fbms[:,:,nxs]*dfbdfr)*Mdata/Nops,axis=0) #ok
+        dFdx[iBeg:iFin] =  2.*np.sum(fams[:,:,nxs,nxs]*dfadx+fbms[:,:,nxs,nxs]*dfbdx,axis=0)        #ok
+        dFdMx[:,iBeg:iFin,:] = 2.*(fams[:,:,nxs]*dfadmx+fbms[:,:,nxs]*dfbdmx)                       #problems
+        dFdui[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs]*dfadui+fbms[:,:,nxs]*dfbdui,axis=0)              #ok
+        dFdua[iBeg:iFin] = 2.*np.sum(fams[:,:,nxs,nxs]*dfadua+fbms[:,:,nxs,nxs]*dfbdua,axis=0)      #problems U12 & U23 in sarc
 #        GSASIIpath.IPyBreak()
         iBeg += blkSize

trunk/imports/G2phase.py

@@ -309 +309 @@
                     elif key[11:] == 'M' and key[6:8] == 'AT':
                         S = EXPphase[key]
-                        Atoms[-1][7:10] = [float(S[:10]),float(S[10:20]),float(S[20:30])]
+                        Atoms[-1] = Atom[:7]+[float(S[:10]),float(S[10:20]),float(S[20:30])]+Atom[7:]
         elif Ptype == 'macromolecular':
             for key in keyList: