Changeset 4175 for trunk/GSASIIspc.py


Ignore:
Timestamp:
Oct 10, 2019 9:57:28 AM (2 years ago)
Author:
vondreele
Message:

fix transform for abc* matrix transposed; fix rounding issue fro transformed atoms
fix mag ss symmetry issues

File:
1 edited

Legend:

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Added
Removed
  • trunk/GSASIIspc.py

    r4174 r4175  
    13091309    Ncv = len(SGData['SGCen'])
    13101310    sgOp = [M for M,T in SGData['SGOps']]
     1311    detM = [nl.det(M) for M in sgOp]
    13111312    oprName = [GetOprPtrName(str(irtx)) for irtx in PackRot(SGData['SGOps'])]
    13121313    if SGData['SGInv'] and not SGData['SGFixed']:
    13131314        Nsym *= 2
     1315        detM += [nl.det(-M) for M in sgOp]
    13141316        sgOp += [-M for M,T in SGData['SGOps']]
    13151317        oprName += [GetOprPtrName(str(-irtx)) for irtx in PackRot(SGData['SGOps'])]
     
    13171319    sgOps = []
    13181320    OprNames = []
     1321    detMs = []
    13191322    for incv in range(Ncv):
    13201323        Nsyms += Nsym
    13211324        sgOps += sgOp
     1325        detMs += detM
    13221326        OprNames += oprName
    13231327    if SGData['SGFixed']:
     
    13381342                except IndexError:
    13391343                    FlpSpn = [1,]+FlpSpn
    1340                     SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))                   
    1341     detM = [nl.det(M) for M in sgOp]
    1342     MagMom = SpnFlp*np.array(Ncv*detM)      #duplicate for no. centerings
     1344                    SpnFlp = np.concatenate((SpnFlp,SpnFlp[:Nsym]*FlpSpn[Nfl+incv-1]))
     1345        if SGData['SGGray']:
     1346           SpnFlp = np.concatenate((SpnFlp,-SpnFlp))
     1347           detMs =2*detMs                   
     1348    MagMom = SpnFlp*np.array(detMs)      #duplicate for no. centerings
    13431349    SGData['MagMom'] = MagMom
    13441350    return OprNames,SpnFlp
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