Changeset 2564 for trunk/GSASIIstrIO.py


Ignore:
Timestamp:
Dec 7, 2016 2:46:06 PM (5 years ago)
Author:
vondreele
Message:

fix add element bug in PDF controls
fix math error in getCellEsd

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrIO.py

    r2562 r2564  
    15331533    vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
    15341534    if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
    1535         vcov[1,1] = vcov[3,3] = vcov[1,3] = vcov[3,1] = vcov[0,0]
    1536         vcov[0,1] = vcov[1,0] = vcov[0,3] = vcov[3,0] = vcov[0,0]
     1535        vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0]
     1536        vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0]
    15371537        vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
    15381538    elif SGData['SGLaue'] in ['m3','m3m']:
     
    15711571        dsasdg[i0][i2] = 0.5*scot[i0]*scos[i0]/Ax[i2]
    15721572        dsasdg[i0][i5] = -scot[i0]/np.sqrt(Ax[i1]*Ax[i2])
    1573         denmsq = Ax[i0]*(R123-Ax[i1]*Ax[i4]**2-Ax[i2]*Ax[i3]**2+(Ax[i4]*Ax[i3])**2)
     1573        denmsq = Ax[i0]*(R123-Ax[i1]*Ax[i4]**2-Ax[i2]*Ax[i3]**2)+(Ax[i4]*Ax[i3])**2
    15741574        denom = np.sqrt(denmsq)
    15751575        dadg[i5][i0] = -Ax[i5]/denom-rcos[i0]/denmsq*(R123-0.5*Ax[i1]*Ax[i4]**2-0.5*Ax[i2]*Ax[i3]**2)
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