Changeset 5011 for trunk/GSASIImath.py

Timestamp:

Aug 6, 2021 8:54:36 AM (18 months ago)

Author:

vondreele

Message:

incommensurate magnetic structure factors very close to correct

File:

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

trunk/GSASIImath.py

@@ -1730 +1730 @@
     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].T for ops in SGData['SGOps']])        #not .T!!
+    SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!!
     Sinv = np.array([nl.inv(ops[0]) for ops in SSGData['SSGOps']])
     SGT = np.array([ops[1] for ops in SSGData['SSGOps']])
@@ -1750 +1750 @@
     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]
+    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs])+SGT[:,3][nxs,:,nxs]-phi[nxs,:,:]
     psin = np.sin(twopi*phase)      #tau,ops,atms
     pcos = np.cos(twopi*phase)