Changeset 3716 for trunk/GSASIIspc.py
 Timestamp:
 Nov 4, 2018 8:21:47 AM (4 years ago)
 File:

 1 edited
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trunk/GSASIIspc.py
r3710 r3716 1702 1702 '31m':['(00g)','(1/31/3g)'], 1703 1703 '6/m':['(00g)',], 1704 '6/mmm':['(00g)',]} 1704 '6/mmm':['(00g)',], 1705 'm3':['',],'m3m':['',]} 1705 1706 1706 1707 laueTS = {'1':['',], … … 1713 1714 '31m':['','t00','0ss'], 1714 1715 '6/m':['','h','t','s','s0'], 1715 '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s','ss00','0ss0','0s0s']} 1716 '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s','ss00','0ss0','0s0s'], 1717 'm3':['',],'m3m':['',]} 1716 1718 laue = SGData['SGLaue'] 1717 1719 SSChoice = [] … … 2839 2841 dM = posFourier(tau,nH,delt6[:3],delt6[3:]) #+np.array(Mxyz)[:,nxs,nxs] 2840 2842 dMTP = [] 2841 CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],6*[[1.,0.,0.],] 2843 CSI = [np.zeros((6,3),dtype='i'),np.zeros((6,3))] 2844 print(siteSym) 2842 2845 if siteSym == '1': 2843 2846 CSI = [[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]],6*[[1.,0.,0.],] 2844 elif siteSym in ['1', ]:2847 elif siteSym in ['1','mmm',]: 2845 2848 CSI = 3*[[0,0,0],]+[[1,0,0],[2,0,0],[3,0,0]],3*[[0.,0.,0.],]+3*[[1.,0.,0.],] 2849 elif siteSym in ['4(z)','422(z)']: 2850 CSI[0][0][0] = CSI[0][4][1] = 1 2851 CSI[1][0][0] = 1.0 2852 CSI[1][4][1] = 1.0 2853 elif siteSym in ['4m2(z)','422(z)',]: 2854 CSI[0][5][0] = 1 2855 CSI[1][5][0] = 1.0 2856 elif siteSym in ['32(100)',]: 2857 CSI[0][2][0] = 1 2858 CSI[1][2][0] = 1.0 2859 elif siteSym in ['3',]: 2860 CSI[0][0][0] = CSI[0][3][0] = CSI[0][4][0] = 1 2861 CSI[1][0][0] = np.sqrt(3.0) 2862 CSI[1][3][0] = 2.0 2863 CSI[1][4][0] = 1.0 2864 elif siteSym in ['622','2(100)',]: 2865 CSI[0][0][0] = CSI[0][1][0] = CSI[0][3][0] = 1 2866 CSI[1][0][0] = 1.0 2867 CSI[1][1][0] = 2.0 2868 CSI[1][3][0] = np.sqrt(3.0) 2846 2869 else: 2847 2870 #3x6x12 modulated moment array (M,Spos,tau)& force positive … … 2860 2883 dMTP.append(dMT) 2861 2884 for i in range(3): 2862 if not np.allclose(dM[i,i,:],dMT[i,i,:]):2885 if 'm(' in siteSym and not np.allclose(dM[i,i,:],dMT[i,i,:]): 2863 2886 msc[i] = 0 2864 if not np.allclose(dM[i,i+3,:],dMT[i,i+3,:]): 2887 elif '2(' in siteSym and not np.allclose(dM[i,i,:],dMT[i,i,:]): 2888 msc[i] = 0 2889 if 'm(' in siteSym and not np.allclose(dM[i,i+3,:],dMT[i,i+3,:]): 2890 msc[i+3] = 0 2891 elif '2(' in siteSym and not np.allclose(dM[i,i+3,:],dMT[i,i+3,:]): 2865 2892 msc[i+3] = 0 2866 2893 if np.any(dtau%.5) and ('1/2' in SSGData['modSymb'] or '1' in SSGData['modSymb']): … … 2884 2911 CSI[1][3:] = [0.,0.,0.],[0.,0.,0.],[0.,0.,0.] 2885 2912 if '4/mmm' in laue: 2913 if siteSym in ['4/mmm(z)',]: 2914 CSI = 3*[[0,0,0],]+[[0,0,0],[0,0,0],[1,0,0]],3*[[0.,0.,0.],]+3*[[1.,0.,0.],] 2886 2915 if np.any(dtau%.5) and '1/2' in SSGData['modSymb']: 2887 2916 if '(xy)' in siteSym:
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