Changeset 1747
- Timestamp:
- Mar 20, 2015 1:44:28 PM (8 years ago)
- File:
-
- 1 edited
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trunk/GSASIIspc.py
r1715 r1747 1594 1594 if 'm' in siteSym and len(SdIndx) == 1: 1595 1595 CSI['Spos'][1][3:] = [1./dT,0.,0.],[1./dT,0.,0.],[-dT,0.,0.] 1596 elif '(xy)' in siteSym: 1597 CSI['Spos'][0] = [[1,0,0],[1,0,0],[2,0,0], [1,0,0],[1,0,0],[2,0,0]] 1598 CSI['Spos'][1][3:] = [[1./dT,0.,0.],[1./dT,0.,0.],[-dT,0.,0.]] 1596 1599 for i in range(3): 1597 1600 if not XSC[i]: … … 1656 1659 [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.], 1657 1660 [1./dT,0.,0.],[1./dT,0.,0.],[1./dT,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]] 1658 if '(x)' in siteSym: 1661 if 'mm2(x)' in siteSym: 1662 CSI['Sadp'][1][9:] = [0.,0.,0.],[-dT,0.,0.],[0.,0.,0.] 1663 USC = [1,1,1,0,1,0,1,1,1,0,1,0] 1664 elif '(xy)' in siteSym: 1665 CSI['Sadp'][0] = [[1,0,0],[1,0,0],[2,0,0],[3,0,0],[4,0,0],[4,0,0], 1666 [1,0,0],[1,0,0],[2,0,0],[3,0,0],[4,0,0],[4,0,0]] 1667 CSI['Sadp'][1][9:] = [[1./dT,0.,0.],[-dT,0.,0.],[-dT,0.,0.]] 1668 USC = [1,1,1,1,1,1,1,1,1,1,1,1] 1669 elif '(x)' in siteSym: 1659 1670 CSI['Sadp'][1][9:] = [-dT,0.,0.],[-dT,0.,0.],[1./dT,0.,0.] 1660 1671 elif '(y)' in siteSym: … … 1670 1681 else: 1671 1682 for i in range(6): 1672 if np.allclose(dU[i,i,:], dUT[i,i,:]*sdet):1683 if np.allclose(dU[i,i,:],-dUT[i,i,:]): 1673 1684 usc[i] = 1 1674 1685 else: … … 1693 1704 CSI['Sadp'][1][:2] = [[1.,0.,0.],[-1.,0.,0.]] 1694 1705 CSI['Sadp'][1][6:8] = [[1.,0.,0.],[-1.,0.,0.]] 1706 usc[2] = 0 1707 usc[8] = 0 1695 1708 usc[3] = 1 1696 1709 usc[9] = 1 … … 1698 1711 CSI['Sadp'][1][:2] = [[1.,0.,0.],[1.,0.,0.]] 1699 1712 CSI['Sadp'][1][6:8] = [[1.,0.,0.],[1.,0.,0.]] 1713 usc[2] = 1 1714 usc[8] = 1 1700 1715 usc[3] = 0 1701 1716 usc[9] = 0
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