Changeset 4058

Timestamp:

Jul 12, 2019 1:16:46 PM (4 years ago)

Author:

vondreele

Message:

G2math now has "right" stuff for mag. str. fctr. calc.

Location:

trunk

Files:

• GSASIImath.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -1421 +1421 @@
     Sinv = np.vstack([Sinv for cen in SGData['SGCen']])     #Nops,4,4
     SGT = np.vstack([SGT+cen for cen in SSGData['SSGCen']])%1.
+    detSM = nl.det(SGMT)
+    mst = Sinv[:,3,:3]
     epsinv = Sinv[:,3,3]            #Nops
     kdr = np.inner(XYZ,modQ).T      #Nops,Natm
-    phase = kdr+(epsinv*(np.inner(SGT[:,:3],modQ)-SGT[:,3]))[:,nxs]     #Nops,Natm
+#    phase = kdr+(epsinv*(np.inner(SGT[:,:3],modQ)-SGT[:,3]))[:,nxs]     #Nops,Natm
+    
+    phase = (np.sum(mst*(XYZ-SGT[nxs,:,:3]),axis=-1)).T+epsinv[:,nxs]*(kdr-SGT[:,nxs,3])
     
     psin = np.sin(twopi*phase)      #Nops,Natm
@@ -1431 +1435 @@
     MmodA = np.sum(SGMT[:,nxs,:,:]*MmodA[:,:,nxs,:],axis=-1)
     MmodB = np.sum(SGMT[:,nxs,:,:]*MmodB[:,:,nxs,:],axis=-1)
-    MmodA = MmodA*SGData['MagMom'][:,nxs,nxs]
-    MmodB = MmodB*SGData['MagMom'][:,nxs,nxs]
+    if SGData['SGGray']:
+        MmodA = -MmodA*detSM[:,nxs,nxs]
+        MmodB = -MmodB*detSM[:,nxs,nxs]
+    else:        
+        MmodA = MmodA*SGData['MagMom'][:,nxs,nxs]
+        MmodB = MmodB*SGData['MagMom'][:,nxs,nxs]
     return MmodA,MmodB    #Nops,Natm,,Mxyz; sin & cos parts
         

trunk/GSASIIstrMath.py

@@ -1598 +1598 @@
             eM = HM/np.sqrt(np.sum(HM**2,axis=0))               #& normalize
 #for fixed moments --> m=0 reflections 
-            fas0 = 0.
-            fbs0 = 0.
+            fam0 = 0.
+            fbm0 = 0.
             if not SGData['SGGray']:     #correct -fixed Mx,My,Mz contribution              
                 fam0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*cosm[:,:,:,nxs]    #Nref,Nops,Natm,Mxyz
                 fbm0 = TMcorr[:,nxs,:,nxs]*GSdata[nxs,:,:,:]*sinm[:,:,:,nxs]    
                            
-                famq0 = np.sum(np.sum(fam0,axis=-2),axis=-2)        #Nref,Mxyz; sum ops & atoms
-                fbmq0 = np.sum(np.sum(fbm0,axis=-2),axis=-2)
-                
-                fas0 = np.sum(famq0,axis=-1)**2-np.sum(eM.T*famq0,axis=-1)**2   #mag intensity calc F^2-(e.F)^2
-                fbs0 = np.sum(fbmq0,axis=-1)**2-np.sum(eM.T*fbmq0,axis=-1)**2
+#                famq0 = np.sum(np.sum(fam0,axis=-2),axis=-2)        #Nref,Mxyz; sum ops & atoms
+#                fbmq0 = np.sum(np.sum(fbm0,axis=-2),axis=-2)
+#                
+#                fas0 = np.sum(famq0,axis=-1)**2-np.sum(eM.T*famq0,axis=-1)**2   #mag intensity calc F^2-(e.F)^2
+#                fbs0 = np.sum(fbmq0,axis=-1)**2-np.sum(eM.T*fbmq0,axis=-1)**2
 #for modulated moments --> m != 0 reflections
             M = np.array(np.abs(H[3]),dtype=np.int)-1
         
-            fam = TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(TmagB*cosm[i,:,:,nxs]-    \
-                np.sign(H[3,i])*TmagA*sinm[i,:,:,nxs]),0.) for i in range(mRef)])
+            fam = 0.5*TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(TmagB*cosm[i,:,:,nxs]-    \
+                np.sign(H[3,i])*TmagA*sinm[i,:,:,nxs]),0.) for i in range(mRef)])+fam0
             
-            fbm = TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(TmagB*sinm[i,:,:,nxs]+    \
-                np.sign(H[3,i])*TmagA*cosm[i,:,:,nxs]),0.) for i in range(mRef)])
+            fbm = 0.5*TMcorr[:,nxs,:,nxs]*np.array([np.where(M[i]>=0,(TmagB*sinm[i,:,:,nxs]+    \
+                np.sign(H[3,i])*TmagA*cosm[i,:,:,nxs]),0.) for i in range(mRef)])+fbm0
                        
-            famq = np.sum(np.sum(fam/2.,axis=-2),axis=-2)      #Nref,Mxyz; sum ops & atoms
-            fbmq = np.sum(np.sum(fbm/2.,axis=-2),axis=-2)
+            famq = np.sum(np.sum(fam,axis=-2),axis=-2)      #Nref,Mxyz; sum ops & atoms
+            fbmq = np.sum(np.sum(fbm,axis=-2),axis=-2)
             
             fas = np.sum(famq,axis=-1)**2-np.sum(eM.T*famq,axis=-1)**2      #mag intensity calc F^2-(e.F)^2
             fbs = np.sum(fbmq,axis=-1)**2-np.sum(eM.T*fbmq,axis=-1)**2
             
-            refl.T[10] = np.where(H[3],fas+fbs,fas0+fbs0)
-            refl.T[11] = np.where(H[3],atan2d(fbs,fas),atan2d(fbs0,fas0))
+#            refl.T[10] = np.where(H[3],fas+fbs,fas0+fbs0)
+#            refl.T[11] = np.where(H[3],atan2d(fbs,fas),atan2d(fbs0,fas0))
+            refl.T[10] = fas+fbs
+            refl.T[11] = atan2d(fbs,fas)
 
         else: