Changeset 4057

Timestamp:

Jul 11, 2019 1:03:41 PM (4 years ago)

Author:

vondreele

Message:

tweaks of the mag. str. fctr. code

Location:

trunk

Files:

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

trunk/GSASIImath.py

@@ -1406 +1406 @@
     this needs to make magnetic moment modulations & magnitudes
     '''
-    Am = np.array(MSSdata[:3]).T   #atoms x waves x sin pos mods
-    Bm = np.array(MSSdata[3:]).T  #...cos pos mods
+    Am = np.array(MSSdata[:3]).T   #atoms x waves x sin mag mods
+    Bm = np.array(MSSdata[3:]).T  #...cos mag mods
     nWaves = Am.shape[1]
     if not nWaves:
@@ -1427 +1427 @@
     psin = np.sin(twopi*phase)      #Nops,Natm
     pcos = np.cos(twopi*phase)
-    MmodB = np.sum(Bm[nxs,:,:,:]*pcos[:,:,nxs,nxs],axis=2)      #Nops,Natm,3
-    MmodA = np.sum(Am[nxs,:,:,:]*psin[:,:,nxs,nxs],axis=2)
-    MmodA = np.sum(SGMT[:,nxs,:,:]*MmodA[:,:,nxs,:],axis=-1)*SGData['MagMom'][:,nxs,nxs]
-    MmodB = np.sum(SGMT[:,nxs,:,:]*MmodB[:,:,nxs,:],axis=-1)*SGData['MagMom'][:,nxs,nxs]
+    MmodA = np.sum(Am[nxs,:,:,:]*psin[:,:,nxs,nxs],axis=2)      #Nops,Natm,3
+    MmodB = np.sum(Bm[nxs,:,:,:]*pcos[:,:,nxs,nxs],axis=2)
+    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]
     return MmodA,MmodB    #Nops,Natm,,Mxyz; sin & cos parts
         

trunk/GSASIIstrMath.py

@@ -1482 +1482 @@
     phfx = pfx.split(':')[0]+hfx
     ast = np.sqrt(np.diag(G))
-    GS = G/np.outer(ast,ast)
-    uAmat = G2lat.Gmat2AB(GS)[0]
+#    GS = G/np.outer(ast,ast)
+#    uAmat = G2lat.Gmat2AB(GS)[0]
     Mast = twopisq*np.multiply.outer(ast,ast)    
     SGInv = SGData['SGInv']
@@ -1513 +1513 @@
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
-            Mmod += Gdata.T[:,nxs,:]
+#            Mmod += Gdata.T[:,nxs,:]
             GSdata = np.inner(Gdata.T,np.swapaxes(SGMT,1,2))  #apply sym. ops.--> Natm,Nops,Nxyz
             if SGData['SGInv'] and not SGData['SGFixed']:   #inversion if any