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YellProgram / Yell

Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.
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Approximate algorithms fails if fft size is bigger than diffuse scattering grid #18

Open aglie opened 9 years ago

aglie commented 9 years ago

Example:

Cell 2*5.2492   6.9745  22.6892 90 90 90
LaueSymmetry mmm
DiffuseScatteringGrid -5 -4 -16   1 1 0.04   10 8 800

CalculationMethod approximate 
#FFTGridSize 10 8 16 # without this Yell dies
Refine true

Scale 0.1400(2)
RefinableVariables
[
f=0.0;
pp=0.0;
]

d=0.1/(2*5.2492); #0.1 Angstroem
d2=d*f;

UnitCell
[
  Var = Variant[
    (p=1/2)
    V1=[
        PD1 1 0       0.5 0         0.0223 0.0256 0.0270 0.000 0.000 0.000 #center
        BR1 1 0.25-d  0.5 0         0.0346 0.0348 0.0339 0.000 0.000 0.000
        BR2 1 0.25-d2 0   0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000
        BR2 1 0.25-d2 0  -0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000
        PD1 1 0.5     0.5 0         0.0223 0.0256 0.0270 0.000 0.000 0.000
        BR1 1 0.75+d  0.5 0         0.0346 0.0348 0.0339 0.000 0.000 0.000
        BR2 1 0.75+d2 0   0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000
        BR2 1 0.75+d2 0  -0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000

    ]

    (p=1/2)
    V2=[
        PD1 1 0       0.5 0         0.0223 0.0256 0.0270 0.000 0.000 0.000
        BR1 1 0.25+d  0.5 0         0.0346 0.0348 0.0339 0.000 0.000 0.000
        BR2 1 0.25+d2 0   0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000
        BR2 1 0.25+d2 0  -0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000
        PD1 1 0.5     0.5 0         0.0223 0.0256 0.0270 0.000 0.000 0.000 #center
        BR1 1 0.75-d  0.5 0         0.0346 0.0348 0.0339 0.000 0.000 0.000
        BR2 1 0.75-d2 0   0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000
        BR2 1 0.75-d2 0  -0.095367  0.0333 0.0340 0.0529 0.000 0.000 0.000

    ]
  ]
]

Modes[]

Correlations
[
  [(0,0,0)
   Multiplicity 1
   SubstitutionalCorrelation(Var,Var,1/2,0,
                                       0,1/2)
  ]

  [(0,0,1)
   Multiplicity 2
   SubstitutionalCorrelation(Var,Var,1/4-pp, 1/4+pp,
                                     1/4+pp, 1/4-pp)
  ]
]