Changeset 959
 Timestamp:
 Jun 19, 2013 1:00:42 PM (9 years ago)
 File:

 1 edited
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trunk/GSASIIlattice.py
r949 r959 270 270 pass 271 271 272 def cell2GS(cell): 273 ''' returns Uij to betaij conversion matrix''' 274 G,g = cell2Gmat(cell) 275 GS = G 276 GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1]) 277 GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2]) 278 GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2]) 279 return GS 280 281 def Uij2Ueqv(Uij,GS,Amat): 282 ''' returns 1/3 trace of diagonalized U matrix''' 283 U = np.multiply(U6toUij(Uij),GS) 284 U = np.inner(Amat,np.inner(U,Amat).T) 285 E,R = nl.eigh(U) 286 return (E[0]+E[2]+E[5])/3. #lower triangle? 287 272 288 def CosSinAngle(U,V,G): 273 289 """ calculate sin & cos of angle between U & V in generalized coordinates
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