view test-data/fit_report.txt @ 2:f802cd616862 draft

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 0f66842e802430e887d1c6cb7be1cc5436408fd2

=================== FEFFIT RESULTS ====================
\[\[Statistics\]\]
   nvarys, npts       =  6, 104
   n_independent      =  12\.205
   chi_square         =  [\d\.]{9}
   reduced chi_square =  [\d\.]{9}
   r-factor           =  [\d\.]{9}
   Akaike info crit   =  [\d\.]{9}
   Bayesian info crit =  [\d\.]{9}

\[\[Data\]\]
   fit space          = 'r'
   r-range            = 1\.400, 3\.000
   k-range            = 3\.000, 14\.000
   k window, dk       = 'hanning', 1\.000
   paths used in fit  = \['feff/feff0001\.dat', 'feff/feff0002\.dat', 'feff/feff0003\.dat', 'feff/feff0004\.dat'\]
   k-weight           = 2
   epsilon_k          = Array\(mean=5\.1913e-4, std=4\.5676e-4\)
   epsilon_r          = [\d\.]{9}
   n_independent      = 12\.205

\[\[Variables\]\]
   alpha          = [-\s][\d\.]{9} \+/- [\d\.]{9}   \(init=  1\.0000e-7\)
   amp            = [-\s][\d\.]{9} \+/- [\d\.]{9}   \(init=  1\.0000000\)
   enot           = [-\s][\d\.]{9} \+/- [\d\.]{9}   \(init=  1\.0000e-7\)
   ss             = [-\s][\d\.]{9} \+/- [\d\.]{9}   \(init=  0\.0030000\)
   ss2            = [-\s][\d\.]{9} \+/- [\d\.]{9}   \(init=  0\.0030000\)
   ss3            = [-\s][\d\.]{9} \+/- [\d\.]{9}  = 'ss2'
   ssfe           = [-\s][\d\.]{9} \+/- [\d\.]{9}   \(init=  0\.0030000\)

\[\[Correlations\]\]    \(unreported correlations are <  0\.100\)
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}
   \w+, \w+\s+= [\s\-]0\.\d{3}


\[\[Paths\]\]
 = Path 'S1' = 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  3
     reff   =  [\d\.]{9}
     degen  =  1\.0000000
     n\*s02  = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'amp'
     e0     = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'enot'
     r      = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'reff \+ alpha\*reff'
     deltar = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'alpha\*reff'
     sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'ss'

 = Path 'S2' = Rh K Edge
    feffdat file = feff/feff0002\.dat, from feff run 'feff'
    geometry  atom      x        y        z      ipot
              Rh       0\.0000,  0\.0000,  0\.0000  0 \(absorber\)
               C       1\.4414,  0\.4279,  1\.2965  3
     reff   =  [\d\.]{9}
     degen  =  1\.0000000
     n\*s02  = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'amp'
     e0     = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'enot'
     r      = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'reff \+ alpha\*reff'
     deltar = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'alpha\*reff'
     sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'ss2'

 = Path 'S3' = Rh K Edge
    feffdat file = feff/feff0003\.dat, from feff run 'feff'
    geometry  atom      x        y        z      ipot
              Rh       0\.0000,  0\.0000,  0\.0000  0 \(absorber\)
               C      -1\.6586, -0\.1094,  1\.2084  3
     reff   =  [\d\.]{9}
     degen  =  1\.0000000
     n\*s02  = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'amp'
     e0     = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'enot'
     r      = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'reff \+ alpha\*reff'
     deltar = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'alpha\*reff'
     sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'ss3'

 = Path 'Fe' = Rh K Edge
    feffdat file = feff/feff0004\.dat, from feff run 'feff'
    geometry  atom      x        y        z      ipot
              Rh       0\.0000,  0\.0000,  0\.0000  0 \(absorber\)
               C       0\.6043, -2\.0001,  0\.0975  3
     reff   =  [\d\.]{9}
     degen  =  1\.0000000
     n\*s02  = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'amp'
     e0     = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'enot'
     r      = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'reff \+ alpha\*reff'
     deltar = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'alpha\*reff'
     sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9}  := 'ssfe'

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