Changeset 5001

Timestamp:

Jul 27, 2021 11:11:23 AM (4 months ago)

Author:

vondreele

Message:

best incommensurate mag. struct. fctrs. so far but still not right.

Location:

trunk

Files:

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

trunk/GSASIImath.py

@@ -1728 +1728 @@
     fxn of gTau points; NB: this allows only 1 mag. wave fxn.
     '''
-    Am = np.array(MSSdata[3:]).T[:,0,:]   #atoms x cos pos mods; only 1 wave used
-    Bm = np.array(MSSdata[:3]).T[:,0,:]   #...sin pos mods
+    Am = np.array(MSSdata[3:]).T[:,0,:]   #atoms x cos mag mods; only 1 wave used
+    Bm = np.array(MSSdata[:3]).T[:,0,:]   #...sin mag mods
     SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!!
     Sinv = np.array([nl.inv(ops[0]) for ops in SSGData['SSGOps']])
@@ -1746 +1746 @@
     epsinv = Sinv[:,3,3]
     mst = np.inner(Sinv[:,:3,:3],modQ)-epsinv[:,nxs]*modQ   #van Smaalen Eq. 3.3
-    phi = np.inner(XYZ,modQ).T
+    phi = np.inner((XYZ-SGT[:,:3][nxs,:,:]),modQ).T
     TA = np.sum(mst[nxs,:,:]*(XYZ-SGT[:,:3][nxs,:,:]),axis=-1).T
-    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]+phi[nxs,:,:])+SGT[:,3][nxs,:,nxs]
-    psin = np.sin(twopi*phase)
+    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs])+phi[nxs,:,:]-SGT[:,3][nxs,:,nxs]   #+,+,+ best for DyMnGe
+    psin = np.sin(twopi*phase)      #tau,ops,atms
     pcos = np.cos(twopi*phase)
-    MmodAR = Am[nxs,nxs,:,:]*pcos[:,:,:,nxs]    #cos term
-    MmodBR = Bm[nxs,nxs,:,:]*psin[:,:,:,nxs]    #sin term
+    MmodAR = Am[nxs,nxs,:,:]*pcos[:,:,:,nxs]    #Re cos term; tau,ops,atms, Mxyz
+    MmodBR = Bm[nxs,nxs,:,:]*psin[:,:,:,nxs]    #Re sin term
     MmodAR = np.sum(SGMT[nxs,:,nxs,:,:]*MmodAR[:,:,:,nxs,:],axis=-1)
     MmodBR = np.sum(SGMT[nxs,:,nxs,:,:]*MmodBR[:,:,:,nxs,:],axis=-1)
-    MmodAI = Am[nxs,nxs,:,:]*psin[:,:,:,nxs]    #cos term
-    MmodBI = Bm[nxs,nxs,:,:]*pcos[:,:,:,nxs]    #sin term
+    MmodAI = Am[nxs,nxs,:,:]*psin[:,:,:,nxs]    #Im cos term
+    MmodBI = Bm[nxs,nxs,:,:]*pcos[:,:,:,nxs]    #Im sin term
     MmodAI = np.sum(SGMT[nxs,:,nxs,:,:]*MmodAI[:,:,:,nxs,:],axis=-1)
     MmodBI = np.sum(SGMT[nxs,:,nxs,:,:]*MmodBI[:,:,:,nxs,:],axis=-1)
-    return MmodAR,MmodBR,MmodAI,MmodBI    #Ntau,Nops,Natm,Mxyz; cos & sin parts
+    return MmodAR,MmodBR,MmodAI,MmodBI    #Ntau,Nops,Natm,Mxyz; Re, Im cos & sin parts
         
 def Modulation(H,HP,nWaves,Fmod,Xmod,Umod,glTau,glWt):

trunk/GSASIIstrMath.py

@@ -1534 +1534 @@
     if parmDict[pfx+'isMag']:       #This part correct for making modulated mag moments on equiv atoms - Mmod matched drawing & Bilbao drawings
     
-        mXYZ = np.array([[XYZ[0] for XYZ in list(G2spc.GenAtom(xyz,SGData,All=True,Move=True))] for xyz in (Xdata+dXdata).T]) #Natn,Nop,xyz
+        mXYZ = np.array([[XYZ[0] for XYZ in list(G2spc.GenAtom(xyz,SGData,All=True,Move=False))] for xyz in (Xdata+dXdata).T]) #Natn,Nop,xyz
         if SGData['SGGray']:
             mXYZ = np.hstack((mXYZ,mXYZ))
 
         MmodAR,MmodBR,MmodAI,MmodBI = G2mth.MagMod(glTau,mXYZ,modQ,MSSdata,SGData,SSGData)  #Ntau,Nops,Natm,Mxyz cos,sin parts sum matches drawing
-        MmodA = MmodAR+MmodBR
-        MmodB = MmodAI+MmodBI
         
         if not SGData['SGGray']:    #for fixed Mx,My,Mz
@@ -1645 +1643 @@
             fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
 # #put into cartesian space
-            facm = np.inner(fasm,uAmat.T)       #.T better than not
-            fbcm = np.inner(fbsm,uAmat.T)
+            facm = np.inner(fasm,uBmat)       #uBmat best fit for DyMnGe
+            fbcm = np.inner(fbsm,uBmat)
 #form e.F dot product
             eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau