YellProgram / Yell

Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.
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Symmetry operators with -1/2 #36

Open aglie opened 8 years ago

aglie commented 8 years ago

In the following example, if one changes 1/2 to -1/2 the result changes, while expected to be the same.

# A Fe-Void example input file for Yell

Cell 14.12 14.12 6.93 90 90 120
LaueSymmetry 6/m
DiffuseScatteringGrid -12 -12 -6 1/30 1/30 1 720 720 12

CalculationMethod approximate
Refine false
MaxNumberOfIterations 10
FFTGridSize 16 16 12

Scale 1
RefinableVariables
[
]

UnitCell
[
  Var = Variant[
    (p=1/2)
     V1=[
         tricarboxamide = [
           C1 1 -0.1030 -0.0923  0.6319 0.02
           C1 1  0.0923 -0.0107  0.6319 0.02
           C1 1  0.0107  0.1030  0.6319 0.02
           C2 1 -0.0109 -0.1033  0.6328 0.02
           C2 1 -0.0924  0.0109  0.6328 0.02
           C2 1  0.1033  0.0924  0.6328 0.02
        ]
#    tricarboxamide*Symmetry(-x, -y, z+1/2)
]

    (p=1/2)
    V1*Symmetry(x, y, -1/2-z) #HERE
  ]
]

Modes[
]

Correlations
[
  [(0,0,0)
   Multiplicity 1

   SubstitutionalCorrelation(Var,Var,1/2)
  ]
]