Changeset 3801 for trunk

Timestamp:

Jan 27, 2019 9:04:12 AM (6 years ago)

Author:

vondreele

Message:

combine cell2AB & Gmat2AB in G2lat
fixes to mag. str. fctr. math. Correct sym. op. transformation of moments & fix moment to cartesian axis problem

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (7 diffs)

trunk/GSASIIlattice.py ¶

@@ -590 +590 @@
 
     """
-    cellstar = Gmat2cell(G)
+#    cellstar = Gmat2cell(G)
     g = nl.inv(G)
     cell = Gmat2cell(g)
-    A = np.zeros(shape=(3,3))
-    # from Giacovazzo (Fundamentals 2nd Ed.) p.75
-    A[0][0] = cell[0]                # a
-    A[0][1] = cell[1]*cosd(cell[5])  # b cos(gamma)
-    A[0][2] = cell[2]*cosd(cell[4])  # c cos(beta)
-    A[1][1] = cell[1]*sind(cell[5])  # b sin(gamma)
-    A[1][2] = -cell[2]*cosd(cellstar[3])*sind(cell[4]) # - c cos(alpha*) sin(beta)
-    A[2][2] = 1./cellstar[2]         # 1/c*
-    B = nl.inv(A)
-    return A,B
+#    A = np.zeros(shape=(3,3))
+    return cell2AB(cell)
+#    # from Giacovazzo (Fundamentals 2nd Ed.) p.75
+#    A[0][0] = cell[0]                # a
+#    A[0][1] = cell[1]*cosd(cell[5])  # b cos(gamma)
+#    A[0][2] = cell[2]*cosd(cell[4])  # c cos(beta)
+#    A[1][1] = cell[1]*sind(cell[5])  # b sin(gamma)
+#    A[1][2] = -cell[2]*cosd(cellstar[3])*sind(cell[4]) # - c cos(alpha*) sin(beta)
+#    A[2][2] = 1./cellstar[2]         # 1/c*
+#    B = nl.inv(A)
+#    return A,B
     
 def cell2AB(cell):

trunk/GSASIIstrMath.py ¶

@@ -976 +976 @@
         return
     Mag = np.array([np.sqrt(np.inner(mag,np.inner(mag,Ginv))) for mag in Gdata.T])
-    Gdata = np.inner(Gdata.T,SGMT).T            #apply sym. ops.
+    Gdata = np.inner(Gdata.T,np.swapaxes(SGMT,1,2)).T            #apply sym. ops.
     if SGData['SGInv'] and not SGData['SGFixed']:
         Gdata = np.hstack((Gdata,-Gdata))       #inversion if any
@@ -982 +982 @@
     Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata   #flip vectors according to spin flip * det(opM)
     Mag = np.tile(Mag[:,nxs],Nops).T  #make Mag same length as Gdata
-    VGi = np.sqrt(nl.det(Ginv))
-    Kdata = np.inner(Gdata.T,uAmat).T*VGi/Mag     #Cartesian unit vectors
+    Kdata = np.inner(Gdata.T,uAmat.T).T/Mag     #Cartesian unit vectors
     Uij = np.array(G2lat.U6toUij(Uijdata))
     bij = Mast*Uij.T
@@ -1130 +1129 @@
     Mag = np.array([np.sqrt(np.inner(mag,np.inner(mag,Ginv))) for mag in Gdata.T])
     Gones = np.ones_like(Gdata)
-    Gdata = np.inner(Gdata.T,SGMT).T            #apply sym. ops.
+    Gdata = np.inner(Gdata.T,np.swapaxes(SGMT,1,2)).T            #apply sym. ops.
     Gones = np.inner(Gones.T,SGMT).T
     if SGData['SGInv'] and not SGData['SGFixed']:
@@ -1140 +1139 @@
     Gones = SGData['MagMom'][nxs,:,nxs]*Gones   #flip vectors according to spin flip
     Mag = np.tile(Mag[:,nxs],Nops).T  #make Mag same length as Gdata
-    VGi = np.sqrt(nl.det(Ginv))
-    Kdata = np.inner(Gdata.T,uAmat).T*VGi/Mag       #make unit vectors in Cartesian space
+    Kdata = np.inner(Gdata.T,uAmat.T).T/Mag     #Cartesian unit vectors
     Uij = np.array(G2lat.U6toUij(Uijdata))
     bij = Mast*Uij.T
@@ -1417 +1415 @@
     GS = G/np.outer(ast,ast)
     Ginv = g/np.outer(ainv,ainv)
-    VGi = np.sqrt(nl.det(Ginv))
     uAmat = G2lat.Gmat2AB(GS)[0]
     Mast = twopisq*np.multiply.outer(ast,ast)    
@@ -1442 +1439 @@
 
     if parmDict[pfx+'isMag']:       #TODO: fix the math
-        GSdata = Gdata[:,nxs,:]+Mmod.T 
-        GSdata = np.inner(GSdata.T,SGMT).T            #apply sym. ops.
+        GSdata = Gdata[:,nxs,:]+Mmod.T                  #Mxyz,Ntau,nAtm 
+        GSdata = np.inner(GSdata.T,np.swapaxes(SGMT,1,2)).T            #apply sym. ops.
         if SGData['SGInv'] and not SGData['SGFixed']:
             GSdata = np.hstack((GSdata,-GSdata))       #inversion if any
@@ -1449 +1446 @@
         GSdata = SGData['MagMom'][nxs,:,nxs,nxs]*GSdata   #flip vectors according to spin flip * det(opM)
         SMag = np.sqrt(np.sum((np.inner(GSdata.T,Ginv)*GSdata.T),axis=-1)).T
-        Kdata = np.inner(GSdata.T,uAmat).T*VGi/SMag[nxs,:,:,:]     #Cartesian unit vectors = 0.9626 for hexagonal???
+        Kdata = np.inner(Gdata.T,uAmat.T).T/SMag[nxs,:,:,:]     #Cartesian unit vectors
 
     FF = np.zeros(len(Tdata))