Changeset 3339

Timestamp:

Apr 7, 2018 9:57:59 AM (5 years ago)

Author:

vondreele

Message:

fix to magstructure factor calc for multiple mag atoms
fxn now OK, but derivs not.

File:

• trunk/GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIstrMath.py

@@ -811 +811 @@
     if not Xdata.size:          #no atoms in phase!
         return
-    Mag = np.sqrt(np.inner(Gdata.T,np.inner(Gdata.T,GS)))
+    Mag = np.sqrt(np.array([np.inner(mag,np.inner(mag,GS)) for mag in Gdata.T]))
     Gdata = np.where(Mag>0.,Gdata/Mag,0.)       #normalze mag. moments
     Gdata = np.inner(Gdata.T,SGMT).T            #apply sym. ops.
@@ -1090 +1090 @@
         return {}
     mSize = len(Mdata)
-    Mag = np.sqrt(np.inner(Gdata.T,np.inner(Gdata.T,GS))).flatten()
+    Mag = np.sqrt(np.array([np.inner(mag,np.inner(mag,GS)) for mag in Gdata.T]))
     dGdM = np.repeat(Gdata[:,nxs,:],Nops,axis=1)
     Gdata = np.inner(Gdata.T,SGMT).T            #apply sym. ops.