annotate test-data/1.txt @ 0:aa9cb2b42741 draft default tip

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_criteria_report commit 5be486890442dedfb327289d597e1c8110240735

=================== FEFFIT RESULTS ====================
[[Statistics]]
   nvarys, npts       =  4, 650
   n_independent      =  128.324
   chi_square         =  2051.40364
   reduced chi_square =  16.5004697
   r-factor           =  0.98287213
   Akaike info crit   =  363.678274
   Bayesian info crit =  375.096506
 
[[Data]]
   fit space          = 'r'
   r-range            = 0.000, 10.000
   k-range            = 0.000, 20.000
   k window, dk       = 'kaiser', 4.000
   paths used in fit  = ['feff/feff0001.dat']
   k-weight           = 2
   epsilon_k          = Array(mean=0.00212337, std=5.2471e-04)
   epsilon_r          = 0.10715072
   n_independent      = 128.324
 
[[Variables]]
   alpha          = -0.04411765 +/- 0.03125420   (init=  1.0000e-07)
   amp            =  0.84987801 +/- 1.49776699   (init=  1.00000000)
   enot           = -44.0066655 +/- 42.3148172   (init=  1.0000e-07)
   scrh1          = -0.00232543 +/- 0.00518279   (init=  0.00300000)
 
[[Correlations]]    (unreported correlations are <  0.100)
   amp, scrh1           =  0.922
   alpha, enot          =  0.890
   enot, scrh1          = -0.121
   amp, enot            = -0.119
 
[[Paths]]
 = Path 'C.Rh.1' = Rh K Edge
    feffdat file = feff/feff0001.dat, from feff run 'feff'
    geometry  atom      x        y        z      ipot
              Rh       0.0000,  0.0000,  0.0000  0 (absorber)
               C       0.7410,  0.2885,  1.7419  1
     reff   =  1.91490000
     degen  =  1.00000000
     n*s02  =  0.84987801 +/- 1.49776699  := 'amp'
     e0     = -44.0066655 +/- 42.3148172  := 'enot'
     r      =  1.83041912 +/- 0.05984867  := 'reff + alpha*reff'
     deltar = -0.08448088 +/- 0.05984867  := 'alpha*reff'
     sigma2 = -0.00232543 +/- 0.00518279  := 'scrh1'

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