Ignore:
Timestamp:
Sep 7, 2014 1:37:26 PM (7 years ago)
Author:
vondreele
Message:

correct Uij to U6 conversions Uij = Uk/2 for i != j; k > 2 in G2lattice & G2spc
This fixes derivative issues for aniso tropic atoms in Al2O3
change names of sytsyms e.g. 2(100) to 2(x) for non-hex/trig space groups. Removes possible ambiguity with ortho, etc. cases.
Still checking extinction issues

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImapvars.py

    r1276 r1489  
    396396        errmsg += '\t'+ s + '\n'
    397397    equivVarList = list(set(indepVarList).union(set(depVarList)))
    398     #print 'equivVarList',equivVarList
     398    if debug: print 'equivVarList',equivVarList
    399399    inboth = set(fixVlist).intersection(set(equivVarList))
    400400    if len(inboth) > 0:
     
    604604                msg += str(mv) + " => " + s + '\n'
    605605
    606     #print 'indepVarList',indepVarList
    607     #print 'depVarList',depVarList
     606    if debug: print 'indepVarList',indepVarList
     607    if debug: print 'depVarList',depVarList
    608608    # check for errors:
    609609    inboth = set(indepVarList).intersection(set(depVarList))
     
    933933                j = 0
    934934                for v,m in zip(varlist,invmultarr):
    935                     #print v,m[0]
     935                    if debug: print 'v,m[0]: ',v,m[0]
    936936                    if j > 0: s += '  & '
    937937                    j += 1
     
    984984            if multarr is None:
    985985                for v,m in zip(varlist,invmultarr):
    986                     #print 'add derv',v,'/',m[0],'to derv',name
     986                    if debug: print 'start dMdv',dMdv[varyList.index(name)]
     987                    if debug: print 'add derv',v,'/',m[0],'to derv',name,'add=',derivDict[v] / m[0]
    987988                    if m == 0: continue
    988989                    dMdv[varyList.index(name)] += derivDict[v] / m[0]
    989990            else:
    990991                for v,m in zip(varlist,multarr[i,:]):
    991                     #print 'add derv',v,'*',m,'to derv',name
     992                    if debug: print 'start dMdv',dMdv[varyList.index(name)]
     993                    if debug: print 'add derv',v,'*',m,'to derv',name,'add=',m * derivDict[v]
    992994                    if m == 0: continue
    993995                    dMdv[varyList.index(name)] += m * derivDict[v]
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