powder deriv mult factor fix.

Author: vondreele

GSASII/GSASIIstrMath.py

@@ -1290,8 +1290,10 @@ def StructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
         return {}
     mSize = len(Mdata)
     nOps = len(SGMT)
+    pMul = 2.0
     if SGData['SGInv']:
         nOps *= 2
+        # pMul *= 2.0
     if calcControls[hfx+'histType'][1:3] in ['NA','NB','NC']:
         FP,FPP = G2el.BlenResCW(Tdata,BLtables,parmDict[hfx+'Lam'])
     elif 'X' in calcControls[hfx+'histType']:
@@ -1392,11 +1394,11 @@ def StructureFactorDerv2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
         SA = fas[0]+fas[1]
         SB = fbs[0]+fbs[1]
         if 'P' in calcControls[hfx+'histType']: #checked perfect for centro & noncentro
-            dFdfr[iBeg:iFin] = 2.*np.sum(fas[:,:,nxs]*dfadfr+fbs[:,:,nxs]*dfbdfr,axis=0)*Mdata/nOps
-            dFdff[:,iBeg:iFin] = 2.*np.sum(fas[:,:,nxs,nxs]*dfadff+fbs[:,:,nxs,nxs]*dfbdff,axis=0) #not summed on Uniq yet
-            dFdx[iBeg:iFin] = 2.*np.sum(fas[:,:,nxs,nxs]*dfadx+fbs[:,:,nxs,nxs]*dfbdx,axis=0)
-            dFdui[iBeg:iFin] = 2.*np.sum(fas[:,:,nxs]*dfadui+fbs[:,:,nxs]*dfbdui,axis=0)
-            dFdua[iBeg:iFin] = 2.*np.sum(fas[:,:,nxs,nxs]*dfadua+fbs[:,:,nxs,nxs]*dfbdua,axis=0)
+            dFdfr[iBeg:iFin] = pMul*np.sum(fas[:,:,nxs]*dfadfr+fbs[:,:,nxs]*dfbdfr,axis=0)*Mdata/nOps
+            dFdff[:,iBeg:iFin] = pMul*np.sum(fas[:,:,nxs,nxs]*dfadff+fbs[:,:,nxs,nxs]*dfbdff,axis=0) #not summed on Uniq yet
+            dFdx[iBeg:iFin] = pMul*np.sum(fas[:,:,nxs,nxs]*dfadx+fbs[:,:,nxs,nxs]*dfbdx,axis=0)
+            dFdui[iBeg:iFin] = pMul*np.sum(fas[:,:,nxs]*dfadui+fbs[:,:,nxs]*dfbdui,axis=0)
+            dFdua[iBeg:iFin] = pMul*np.sum(fas[:,:,nxs,nxs]*dfadua+fbs[:,:,nxs,nxs]*dfbdua,axis=0)
         else:
             dFdfr[iBeg:iFin] = (2.*SA[:,nxs]*(dfadfr[0]+dfadfr[1])+2.*SB[:,nxs]*(dfbdfr[0]+dfbdfr[1]))*Mdata/nOps
             dFdff[:,iBeg:iFin] = [2.*(fas[0,:,nxs,nxs]*dfadff[0]+fbs[0,:,nxs,nxs]*dfbdff[0]),