Changeset 4175 for trunk/GSASIIspc.py
- Timestamp:
- Oct 10, 2019 9:57:28 AM (3 years ago)
- File:
-
- 1 edited
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trunk/GSASIIspc.py
r4174 r4175 1309 1309 Ncv = len(SGData['SGCen']) 1310 1310 sgOp = [M for M,T in SGData['SGOps']] 1311 detM = [nl.det(M) for M in sgOp] 1311 1312 oprName = [GetOprPtrName(str(irtx)) for irtx in PackRot(SGData['SGOps'])] 1312 1313 if SGData['SGInv'] and not SGData['SGFixed']: 1313 1314 Nsym *= 2 1315 detM += [nl.det(-M) for M in sgOp] 1314 1316 sgOp += [-M for M,T in SGData['SGOps']] 1315 1317 oprName += [GetOprPtrName(str(-irtx)) for irtx in PackRot(SGData['SGOps'])] … … 1317 1319 sgOps = [] 1318 1320 OprNames = [] 1321 detMs = [] 1319 1322 for incv in range(Ncv): 1320 1323 Nsyms += Nsym 1321 1324 sgOps += sgOp 1325 detMs += detM 1322 1326 OprNames += oprName 1323 1327 if SGData['SGFixed']: … … 1338 1342 except IndexError: 1339 1343 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 1343 1349 SGData['MagMom'] = MagMom 1344 1350 return OprNames,SpnFlp
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