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update some outputs
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@newville
newville committed Jul 2, 2021
1 parent 52e044e commit 7d47049
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Showing 5 changed files with 94 additions and 87 deletions.
23 changes: 12 additions & 11 deletions examples/feffit/doc_feffit1.out
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Expand Up @@ -22,26 +22,27 @@
[[Variables]]
amp = 0.89518900 +/- 0.03763412 (init= 1.00000000)
del_e0 = 4.35776878 +/- 0.51134943 (init= 0.00000000)
sig2 = 0.00866969 +/- 3.0784e-04 (init= 0.00000000)
del_r = -0.00601665 +/- 0.00261332 (init= 0.00000000)
sig2 = 0.00866969 +/- 3.0784e-04 (init= 0.00000000)

[[Correlations]] (unreported correlations are < 0.100)
amp, sig2 = 0.928
del_e0, del_r = 0.920
sig2, del_r = 0.159
del_r, sig2 = 0.159
amp, del_r = 0.137

[[Paths]]
Path pfh2ced6i, Feff.dat file = feffcu01.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
= Path 'p4iqpjuhrj3' =
feffdat file = feffcu01.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
reff = 2.54780000
degen = 12.0000000
n*s02 = 0.89518900 +/- 0.03763412 'amp'
e0 = 4.35776878 +/- 0.51134943 'del_e0'
r = 2.54178335 +/- 0.00261332 'reff + del_r'
deltar = -0.00601665 +/- 0.00261332 'del_r'
sigma2 = 0.00866969 +/- 3.0784e-04 'sig2'
n*s02 = 0.89518900 +/- 0.03763412 := 'amp'
e0 = 4.35776878 +/- 0.51134943 := 'del_e0'
r = 2.54178335 +/- 0.00261332 := 'reff + del_r'
deltar = -0.00601665 +/- 0.00261332 := 'del_r'
sigma2 = 0.00866969 +/- 3.0784e-04 := 'sig2'

=======================================================
81 changes: 42 additions & 39 deletions examples/feffit/doc_feffit2.out
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Expand Up @@ -20,71 +20,74 @@
n_independent = 19.717

[[Variables]]
amp = 0.89972612 +/- 0.03479583 (init= 1.00000000)
del_e0 = 5.70426056 +/- 0.81972906 (init= 3.00000000)
alpha = 0.00281138 +/- 0.00298005 (init= 0.00000000)
amp = 0.89972612 +/- 0.03479584 (init= 1.00000000)
c3_1 = 1.4440e-04 +/- 8.2197e-05 (init= 0.00200000)
del_e0 = 5.70426128 +/- 0.81972967 (init= 3.00000000)
sig2_1 = 0.00868052 +/- 2.8389e-04 (init= 0.00200000)
sig2_2 = 0.01310463 +/- 0.00113582 (init= 0.00200000)
sig2_3 = 0.00632924 +/- 0.00309013 (init= 0.00200000)
alpha = 0.00281138 +/- 0.00298005 (init= 0.00000000)

[[Correlations]] (unreported correlations are < 0.100)
c3_1, alpha = 0.952
del_e0, alpha = 0.950
alpha, c3_1 = 0.952
alpha, del_e0 = 0.950
amp, sig2_1 = 0.929
del_e0, c3_1 = 0.837
c3_1, del_e0 = 0.837
amp, sig2_2 = 0.298
sig2_1, sig2_2 = 0.276
sig2_1, sig2_3 = 0.213
amp, sig2_3 = 0.213
c3_1, sig2_3 = -0.189
amp, alpha = 0.185
sig2_1, alpha = 0.172
alpha, amp = 0.185
alpha, sig2_1 = 0.172
c3_1, sig2_2 = 0.168
sig2_2, alpha = 0.152
sig2_3, alpha = -0.148
alpha, sig2_2 = 0.152
alpha, sig2_3 = -0.148
amp, del_e0 = 0.148
amp, c3_1 = 0.145
del_e0, sig2_1 = 0.143
c3_1, sig2_1 = 0.124

[[Paths]]
Path pfh2ced6i, Feff.dat file = feff0001.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
= Path 'p4iqpjuhrj3' =
feffdat file = feff0001.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
reff = 2.54780000
degen = 12.0000000
n*s02 = 0.89972612 +/- 0.03479583 'amp'
e0 = 5.70426056 +/- 0.81972905 'del_e0'
r = 2.55496284 +/- 0.01138916 'reff + alpha*reff'
deltar = 0.00716284 +/- 0.01138916 'alpha*reff'
sigma2 = 0.00868052 +/- 2.8389e-04 'sig2_1'
third = 1.4440e-04 +/- 8.2197e-05 'c3_1'
n*s02 = 0.89972612 +/- 0.03479584 := 'amp'
e0 = 5.70426128 +/- 0.81972967 := 'del_e0'
r = 2.55496284 +/- 0.01138917 := 'reff + alpha*reff'
deltar = 0.00716284 +/- 0.01138917 := 'alpha*reff'
sigma2 = 0.00868052 +/- 2.8389e-04 := 'sig2_1'
third = 1.4440e-04 +/- 8.2197e-05 := 'c3_1'

Path pe3tkyh7w, Feff.dat file = feff0002.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu -3.6032, 0.0000, 0.0000 1
= Path 'pr7fwtxt6xa' =
feffdat file = feff0002.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu -3.6032, 0.0000, 0.0000 1
reff = 3.60320000
degen = 6.00000000
n*s02 = 0.89972612 +/- 0.03479583 'amp'
e0 = 5.70426056 +/- 0.81972905 'del_e0'
r = 3.61332997 +/- 0.01138916 'reff + alpha*reff'
deltar = 0.01012997 +/- 0.01138916 'alpha*reff'
sigma2 = 0.01310463 +/- 0.00113582 'sig2_2'
n*s02 = 0.89972612 +/- 0.03479584 := 'amp'
e0 = 5.70426128 +/- 0.81972967 := 'del_e0'
r = 3.61332998 +/- 0.01138917 := 'reff + alpha*reff'
deltar = 0.01012998 +/- 0.01138917 := 'alpha*reff'
sigma2 = 0.01310463 +/- 0.00113582 := 'sig2_2'

Path pkky2qtk6, Feff.dat file = feff0003.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 1.8016, -1.8016, 0.0000 1
Cu 1.8016, 0.0000, -1.8016 1
= Path 'puogd354c3e' =
feffdat file = feff0003.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 1.8016, -1.8016, 0.0000 1
Cu 1.8016, 0.0000, -1.8016 1
reff = 3.82180000
degen = 48.0000000
n*s02 = 0.89972612 +/- 0.03479583 'amp'
e0 = 5.70426056 +/- 0.81972905 'del_e0'
r = 3.83254454 +/- 0.01138916 'reff + alpha*reff'
deltar = 0.01074454 +/- 0.01138916 'alpha*reff'
sigma2 = 0.00632924 +/- 0.00309013 'sig2_3'
n*s02 = 0.89972612 +/- 0.03479584 := 'amp'
e0 = 5.70426128 +/- 0.81972967 := 'del_e0'
r = 3.83254455 +/- 0.01138917 := 'reff + alpha*reff'
deltar = 0.01074455 +/- 0.01138917 := 'alpha*reff'
sigma2 = 0.00632924 +/- 0.00309013 := 'sig2_3'

=======================================================
57 changes: 30 additions & 27 deletions examples/feffit/doc_feffit3.out
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Expand Up @@ -55,42 +55,45 @@

[[Paths]]
dataset 1:
Path pfh2ced6i, Feff.dat file = feff0001.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
= Path 'p4iqpjuhrj3' =
feffdat file = feff0001.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
reff = 2.54780000
degen = 12.0000000
n*s02 = 0.87653479 +/- 0.03032465 'amp'
e0 = 5.37307015 +/- 0.61379584 'del_e0'
r = 2.54762772 +/- 0.00265956 'reff + dr_off + 10*alpha*reff'
deltar = -1.7228e-04 +/- 0.00265956 'dr_off + 10*alpha*reff'
sigma2 = 0.00327499 +/- 1.1358e-04 'sigma2_eins(10, theta)'
n*s02 = 0.87653479 +/- 0.03032465 := 'amp'
e0 = 5.37307015 +/- 0.61379584 := 'del_e0'
r = 2.54762772 +/- 0.00265956 := 'reff + dr_off + 10*alpha*reff'
deltar = -1.7228e-04 +/- 0.00265956 := 'dr_off + 10*alpha*reff'
sigma2 = 0.00327499 +/- 1.1358e-04 := 'sigma2_eins(10, theta)'

dataset 2:
Path pfh2ced6i, Feff.dat file = feff0001.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
= Path 'p4iqpjuhrj3' =
feffdat file = feff0001.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
reff = 2.54780000
degen = 12.0000000
n*s02 = 0.87653479 +/- 0.03032465 'amp'
e0 = 5.37307015 +/- 0.61379584 'del_e0'
r = 2.54816503 +/- 0.00252238 'reff + dr_off + 50*alpha*reff'
deltar = 3.6503e-04 +/- 0.00252238 'dr_off + 50*alpha*reff'
sigma2 = 0.00333747 +/- 1.2595e-04 'sigma2_eins(50, theta)'
n*s02 = 0.87653479 +/- 0.03032465 := 'amp'
e0 = 5.37307015 +/- 0.61379584 := 'del_e0'
r = 2.54816503 +/- 0.00252238 := 'reff + dr_off + 50*alpha*reff'
deltar = 3.6503e-04 +/- 0.00252238 := 'dr_off + 50*alpha*reff'
sigma2 = 0.00333747 +/- 1.2595e-04 := 'sigma2_eins(50, theta)'

dataset 3:
Path pfh2ced6i, Feff.dat file = feff0001.dat
atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
= Path 'p4iqpjuhrj3' =
feffdat file = feff0001.dat
geometry atom x y z ipot
Cu 0.0000, 0.0000, 0.0000 0 (absorber)
Cu 0.0000, -1.8016, 1.8016 1
reff = 2.54780000
degen = 12.0000000
n*s02 = 0.87653479 +/- 0.03032465 'amp'
e0 = 5.37307015 +/- 0.61379584 'del_e0'
r = 2.54950830 +/- 0.00293660 'reff + dr_off + 150*alpha*reff'
deltar = 0.00170830 +/- 0.00293660 'dr_off + 150*alpha*reff'
sigma2 = 0.00503100 +/- 2.9449e-04 'sigma2_eins(150, theta)'
n*s02 = 0.87653479 +/- 0.03032465 := 'amp'
e0 = 5.37307015 +/- 0.61379584 := 'del_e0'
r = 2.54950830 +/- 0.00293660 := 'reff + dr_off + 150*alpha*reff'
deltar = 0.00170830 +/- 0.00293660 := 'dr_off + 150*alpha*reff'
sigma2 = 0.00503100 +/- 2.9449e-04 := 'sigma2_eins(150, theta)'

=======================================================
10 changes: 5 additions & 5 deletions examples/feffit/doc_feffit5_k.out
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Expand Up @@ -20,11 +20,11 @@
n_independent = 17.106

[[Variables]]
de0 = -1.88534251 +/- 2.53504653 (init= -1.47416477)
delr_1 = -0.02895807 +/- 0.03166399 (init= -0.02936638)
delr_2 = 0.04464510 +/- 0.02472676 (init= 0.04782343)
n1 = 5.00571269 +/- 2.42580354 (init= 5.41282687)
n2 = 12.4888765 +/- 4.99196565 (init= 11.1724782)
de0 = -1.88533829 +/- 2.53504624 (init= -1.47416477)
delr_1 = -0.02895803 +/- 0.03166399 (init= -0.02936638)
delr_2 = 0.04464514 +/- 0.02472676 (init= 0.04782343)
n1 = 5.00571212 +/- 2.42580368 (init= 5.41282687)
n2 = 12.4888769 +/- 4.99196574 (init= 11.1724782)
sig2_1 = 0.01050234 +/- 0.00775791 (init= 0.01202039)
sig2_2 = 0.01351759 +/- 0.00424825 (init= 0.01253566)

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10 changes: 5 additions & 5 deletions examples/feffit/doc_feffit5_w.out
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Original file line number Diff line number Diff line change
Expand Up @@ -20,11 +20,11 @@
n_independent = 17.106

[[Variables]]
de0 = -1.92545814 +/- 0.83152199 (init= -1.47416477)
delr_1 = -0.03047453 +/- 0.00885745 (init= -0.02936638)
delr_2 = 0.04446616 +/- 0.00694360 (init= 0.04782343)
n1 = 5.92594223 +/- 1.26597566 (init= 5.41282687)
n2 = 11.9103083 +/- 1.22109825 (init= 11.1724782)
de0 = -1.92545934 +/- 0.83152233 (init= -1.47416477)
delr_1 = -0.03047454 +/- 0.00885745 (init= -0.02936638)
delr_2 = 0.04446615 +/- 0.00694360 (init= 0.04782343)
n1 = 5.92594271 +/- 1.26597580 (init= 5.41282687)
n2 = 11.9103084 +/- 1.22109823 (init= 11.1724782)
sig2_1 = 0.01312034 +/- 0.00290677 (init= 0.01202039)
sig2_2 = 0.01313601 +/- 0.00101922 (init= 0.01253566)

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