Changeset 1747


Ignore:
Timestamp:
Mar 20, 2015 1:44:28 PM (7 years ago)
Author:
vondreele
Message:

a few more SS site symmetries

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIspc.py

    r1715 r1747  
    15941594                    if 'm' in siteSym and len(SdIndx) == 1:
    15951595                        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.]]
    15961599                for i in range(3):
    15971600                    if not XSC[i]:
     
    16561659            [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.],
    16571660            [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:
    16591670                CSI['Sadp'][1][9:] = [-dT,0.,0.],[-dT,0.,0.],[1./dT,0.,0.]
    16601671            elif '(y)' in siteSym:
     
    16701681        else:                       
    16711682            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,:]):
    16731684                    usc[i] = 1
    16741685                else:
     
    16931704                        CSI['Sadp'][1][:2] = [[1.,0.,0.],[-1.,0.,0.]]
    16941705                        CSI['Sadp'][1][6:8] = [[1.,0.,0.],[-1.,0.,0.]]
     1706                        usc[2] = 0
     1707                        usc[8] = 0
    16951708                        usc[3] = 1
    16961709                        usc[9] = 1
     
    16981711                        CSI['Sadp'][1][:2] = [[1.,0.,0.],[1.,0.,0.]]
    16991712                        CSI['Sadp'][1][6:8] = [[1.,0.,0.],[1.,0.,0.]]
     1713                        usc[2] = 1
     1714                        usc[8] = 1
    17001715                        usc[3] = 0               
    17011716                        usc[9] = 0
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