Mercurial > repos > muon-spectroscopy-computational-project > larch_artemis
view test-data/fit_report_simultaneous.txt @ 7:e0407f36fcea draft default tip
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 7f52c8654581d23a2acffc818e0c197cf8e04504
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 03 Sep 2024 11:51:27 +0000 |
| parents | d17c5d62802f |
| children |
line wrap: on
line source
=================== FEFFIT RESULTS ==================== \[\[Statistics\]\] n_function_calls = \d{3} n_variables = 6 n_data_points = 208 n_independent = 24\.4090160 chi_square = [\d\.]{10} reduced chi_square = [\d\.]{10} r-factor = [\d\.]{10} Akaike info crit = [\d\.]{10} Bayesian info crit = [\d\.]{10} \[\[Variables\]\] alpha = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 1\.0000e-7\) e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 1\.0000e-7\) s02 = [-\s][\d\.]{9} \+/- [\d\.]{9} \(init= 1\.0000000\) 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} \[\[Dataset 1 of 2\]\] unique_id = '\w{8}' 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\(mean=5\.\d{4}e-4, std=4\.5\d{3}e-4\) epsilon_r = [\d\.]{9} n_independent = 12\.205 \[\[Paths\]\] = 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' r = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'reff \+ alpha\*reff' deltar = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'alpha\*reff' sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'ssfe' \[\[Dataset 2 of 2\]\] unique_id = '\w{8}' 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\(mean=5\.\d{4}e-4, std=4\.5\d{3}e-4\) epsilon_r = [\d\.]{9} n_independent = 12\.205 \[\[Paths\]\] = 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' 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} := 's02' e0 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'e0' r = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'reff \+ alpha\*reff' deltar = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'alpha\*reff' sigma2 = [-\s][\d\.]{9} \+/- [\d\.]{9} := 'ssfe' =======================================================