fixes to deformation stuff

Author: vondreele

GSASII/GSASIIElem.py

@@ -481,40 +481,6 @@ def MagScatFac(El, SQ):
     MF0 = MMF0+(2.0/El['gfac']-1.0)*NMF0
     return (MMF+(2.0/El['gfac']-1.0)*NMF)/MF0
 
-def scaleCoef(terms):
-    ''' rescale J2K6 form factor coeff - matches J2K fortran result
-    '''
-    terms = copy.deepcopy(terms)
-    for term in terms:
-        z2 = 2.*term[1]/Bohr
-        k = 2*term[2]+1
-        rn = (z2**k)/math.factorial(k-1)
-        term[0] *= np.sqrt(rn)
-    return terms
-
-def J2Kff(fpsq,terms,orb):
-    
-    def Transo(nn,z,s):
-        d = s**2+z**2
-        a = np.zeros((28,s.shape[0]))
-        tz = 2.0*z
-        a[2,:] = 1./d
-        for nx in list(range(1,nn)):
-            pp = (nx)*(nx-1)
-            i3 = nx+2
-            a[nx+2,:] = (tz*nx*a[nx+1,:]-pp*a[nx,:])/d[nxs,:]
-        return a[i3]
-    
-    fjc = np.zeros_like(fpsq)
-    for term1 in terms:
-        for term2 in terms:
-            zz = (term1[1]+term2[1])/Bohr
-            nn = term1[2]+term2[2]
-            tf = Transo(nn,zz,fpsq)
-            ff = term1[0]*term2[0]*tf*orb
-            fjc += ff
-    return fjc
-
 def ClosedFormFF(Z,SQ,k,N):
     """Closed form expressions for FT Slater fxns. IT B Table 1.2.7.4
     (not used at present - doesn't make sense yet)

GSASII/GSASIIphsGUI.py

@@ -11989,21 +11989,22 @@ def SelDeformAtom(event):
                                 fxchoice.append('Slater')
                                 if not radial:
                                     radial = 'Slater'
-                            if 's' in orb:
-                                data['Deformations'][Ids[indx]].append([orb,{'Ne':[float(orbs[orb]['Ne']),False],'kappa':[1.0,False]}])   #no sp. harm for s terms
-                            else:   #p, d or f
-                                orbDict = {}
-                                Order = 'spdf'.index(orb[-1])
-                                cofNames,cofSgns = G2lat.GenRBCoeff(sytsyms[indx],'1',Order)      #sytsym, RBsym = '1'
-                                cofNames = [name.replace('C','D') for name in cofNames]
-                                cofTerms = {name:[0.0,False] for name in cofNames if str(Order) in name}
-                                for name in cofNames:
-                                    if str(Order) in name and '0' not in name:
-                                        negname = name.replace(',',',-')
-                                        cofTerms.update({negname:[0.0,False]})
-                                orbDict.update(cofTerms)
-                                orbDict.update({'Ne':[float(orbs[orb]['Ne']),False]})
-                                data['Deformations'][Ids[indx]].append([orb,orbDict])
+                            if 'Sl val' in orb: #valence; no harmonics
+                                data['Deformations'][Ids[indx]].append([orb,{'Ne':[float(orbs[orb]['Ne']),False],'kappa':[1.0,False]}])
+                                break
+                            # else:   #p, d or f
+                            #     orbDict = {}
+                            #     Order = 'spdf'.index(orb[-1])
+                            #     cofNames,cofSgns = G2lat.GenRBCoeff(sytsyms[indx],'1',Order)      #sytsym, RBsym = '1'
+                            #     cofNames = [name.replace('C','D') for name in cofNames]
+                            #     cofTerms = {name:[0.0,False] for name in cofNames if str(Order) in name}
+                            #     for name in cofNames:
+                            #         if str(Order) in name and '0' not in name:
+                            #             negname = name.replace(',',',-')
+                            #             cofTerms.update({negname:[0.0,False]})
+                            #     orbDict.update(cofTerms)
+                            #     orbDict.update({'Ne':[float(orbs[orb]['Ne']),False]})
+                            #     data['Deformations'][Ids[indx]].append([orb,orbDict])
                 data['Deformations'][-Ids[indx]] = {'U':'X','V':'Y','UVmat':np.eye(3),
                     'MUV':"A: X'=U, Y'=(UxV)xU & Z'=UxV",'Radial':radial,'fxchoice':fxchoice}
         dlg.Destroy()
@@ -12154,17 +12155,18 @@ def OnNewHarm(event):
             if len(orders):
                 Order = max(orders)+1
             cofNames = []
-            while not len(cofNames) and Order < 5:
+            notFound = True
+            while notFound and Order < 6:
                 cofNames,cofSgns = G2lat.GenRBCoeff(sytsym,'1',Order)      #sytsym, RBsym = '1'
+                cofNames = [name.replace('C','D') for name in cofNames]
+                for name in cofNames:
+                    if name not in Hkeys:   #new names found
+                        notFound = False
+                        Harm[1].update({name:[0.0,False]})
+                        if '0' not in name:
+                            negname = name.replace(',',',-')
+                            Harm[1].update({negname:[0.0,False]})
                 Order += 1
-            Order -= 1
-            cofNames = [name.replace('C','D') for name in cofNames]
-            cofTerms = {name:[0.0,False] for name in cofNames if str(Order) in name}
-            for name in cofNames:
-                if str(Order) in name and '0' not in name:
-                    negname = name.replace(',',',-')
-                    cofTerms.update({negname:[0.0,False]})
-            Harm[1].update(cofTerms)
             wx.CallAfter(UpdateDeformation,dId)
 
         def OnDelHarm(event):