feffit 0.1.0

Pure-Rust EXAFS toolkit — data reduction (pre-edge/normalize/AUTOBK), Fourier transforms, FEFF path fitting (feffit), and feff.inp build/run; a port of larch.xafs
# xas_deconvolve / xas_convolve reference (larch)
npts 612
dec_lor_smooth_n 612
dec_lor_smooth 0 -0.02810632656685573
dec_lor_smooth 10 0.00019057245837476056
dec_lor_smooth 20 0.0025781631095725187
dec_lor_smooth 30 0.003259167068306107
dec_lor_smooth 40 0.0042757648881906266
dec_lor_smooth 50 0.0054652060742027
dec_lor_smooth 60 0.007247346577261847
dec_lor_smooth 70 0.01042207675746395
dec_lor_smooth 80 0.016744989594503597
dec_lor_smooth 90 0.03401893763200176
dec_lor_smooth 100 0.3803485797404332
dec_lor_smooth 110 0.5086264928333266
dec_lor_smooth 120 0.8066020185998705
dec_lor_smooth 130 1.1499543469873958
dec_lor_smooth 140 0.9474611551563368
dec_lor_smooth 150 1.131067419411909
dec_lor_smooth 160 0.9258894671068632
dec_lor_smooth 170 0.927093010010656
dec_lor_smooth 180 1.074295050778288
dec_lor_smooth 190 0.9644715476517194
dec_lor_smooth 200 0.9984279866294651
dec_lor_smooth 210 1.0773622143912491
dec_lor_smooth 220 0.8829766767453023
dec_lor_smooth 230 0.9831608050759925
dec_lor_smooth 240 1.076255803873752
dec_lor_smooth 250 0.8822141255869584
dec_lor_smooth 260 0.9443944932918882
dec_lor_smooth 270 0.9844217440434035
dec_lor_smooth 280 0.8947579813927321
dec_lor_smooth 290 0.9587535419963775
dec_lor_smooth 300 0.8876105354746929
dec_lor_smooth 310 0.8838860701243285
dec_lor_smooth 320 0.9198504569156082
dec_lor_smooth 330 0.8808274689190237
dec_lor_smooth 340 0.8468060962345315
dec_lor_smooth 350 0.8582899401714916
dec_lor_smooth 360 0.8382060428132211
dec_lor_smooth 370 0.8349233585830926
dec_lor_smooth 380 0.8181584931754288
dec_lor_smooth 390 0.805557578369864
dec_lor_smooth 400 0.8074980174936259
dec_lor_smooth 410 0.7893355242071649
dec_lor_smooth 420 0.7822518539802165
dec_lor_smooth 430 0.7753193658734778
dec_lor_smooth 440 0.76597003915813
dec_lor_smooth 450 0.7622282829855421
dec_lor_smooth 460 0.7521270452631061
dec_lor_smooth 470 0.743565795529959
dec_lor_smooth 480 0.7398085780246035
dec_lor_smooth 490 0.7320828087149377
dec_lor_smooth 500 0.7276282064922102
dec_lor_smooth 510 0.7221245339887141
dec_lor_smooth 520 0.7155717983070758
dec_lor_smooth 530 0.7114853782596937
dec_lor_smooth 540 0.7073235673492049
dec_lor_smooth 550 0.7033928666094212
dec_lor_smooth 560 0.7000134848887047
dec_lor_smooth 570 0.697045129041177
dec_lor_smooth 580 0.6949279365376752
dec_lor_smooth 590 0.6933413524426472
dec_lor_smooth 600 0.6923478507278227
dec_lor_smooth 610 0.6923421032837539
dec_lor_raw_n 612
dec_lor_raw 0 0.13792874717274484
dec_lor_raw 10 0.0001905699129318068
dec_lor_raw 20 0.0025679302257348643
dec_lor_raw 30 0.00329624889323358
dec_lor_raw 40 0.004296910581631963
dec_lor_raw 50 0.005521870750928308
dec_lor_raw 60 0.007136962249098059
dec_lor_raw 70 0.010287521696939889
dec_lor_raw 80 0.016674504928711507
dec_lor_raw 90 0.03469695480572504
dec_lor_raw 100 0.3600684587129918
dec_lor_raw 110 0.5137029084790596
dec_lor_raw 120 0.7974247050960703
dec_lor_raw 130 1.159232982723782
dec_lor_raw 140 0.9465754968244853
dec_lor_raw 150 1.126817202830436
dec_lor_raw 160 0.9263378806402229
dec_lor_raw 170 0.9273215895535205
dec_lor_raw 180 1.074346146602931
dec_lor_raw 190 0.9644803201472514
dec_lor_raw 200 0.9984226065300417
dec_lor_raw 210 1.077362106335237
dec_lor_raw 220 0.8829834337170107
dec_lor_raw 230 0.9831585591446951
dec_lor_raw 240 1.0762610443670309
dec_lor_raw 250 0.8822169632940539
dec_lor_raw 260 0.9443972090040141
dec_lor_raw 270 0.9844220806986933
dec_lor_raw 280 0.8947580022010239
dec_lor_raw 290 0.9587543839876546
dec_lor_raw 300 0.8876106407057429
dec_lor_raw 310 0.8838859546731157
dec_lor_raw 320 0.9198503658869308
dec_lor_raw 330 0.8808277271248006
dec_lor_raw 340 0.8468058886226033
dec_lor_raw 350 0.8582901358482007
dec_lor_raw 360 0.8382059329230785
dec_lor_raw 370 0.8349233006152404
dec_lor_raw 380 0.8181584651779336
dec_lor_raw 390 0.8055573570785719
dec_lor_raw 400 0.8074981123022678
dec_lor_raw 410 0.7893355193804847
dec_lor_raw 420 0.7822517455619764
dec_lor_raw 430 0.7753192114438343
dec_lor_raw 440 0.7659700330366332
dec_lor_raw 450 0.7622282295043079
dec_lor_raw 460 0.752127054952549
dec_lor_raw 470 0.7435657872541703
dec_lor_raw 480 0.7398085611628468
dec_lor_raw 490 0.7320828085424477
dec_lor_raw 500 0.7276282175644971
dec_lor_raw 510 0.7221245218231136
dec_lor_raw 520 0.7155717989513704
dec_lor_raw 530 0.7114853708331714
dec_lor_raw 540 0.7073235611981347
dec_lor_raw 550 0.7033928664206394
dec_lor_raw 560 0.7000134945631111
dec_lor_raw 570 0.697045136503211
dec_lor_raw 580 0.6949279499920394
dec_lor_raw 590 0.6933413543978595
dec_lor_raw 600 0.6923478509113364
dec_lor_raw 610 0.6923421033155145
dec_gau_smooth_n 612
dec_gau_smooth 0 -0.025144780843291185
dec_gau_smooth 10 0.00017332770619984955
dec_gau_smooth 20 0.0024279725979281337
dec_gau_smooth 30 0.003078389907953781
dec_gau_smooth 40 0.004001167388026918
dec_gau_smooth 50 0.005117189940245238
dec_gau_smooth 60 0.006740440572917552
dec_gau_smooth 70 0.009597886043791783
dec_gau_smooth 80 0.01515520160392205
dec_gau_smooth 90 0.030010348798556328
dec_gau_smooth 100 0.3069159804139263
dec_gau_smooth 110 0.4734947519882916
dec_gau_smooth 120 0.7301571396500239
dec_gau_smooth 130 1.056204989432749
dec_gau_smooth 140 0.9290878711088504
dec_gau_smooth 150 1.0778783914525807
dec_gau_smooth 160 0.9276079479910885
dec_gau_smooth 170 0.9119014076689965
dec_gau_smooth 180 1.0576633383257446
dec_gau_smooth 190 0.952993253023204
dec_gau_smooth 200 0.9871484644958354
dec_gau_smooth 210 1.070106072196683
dec_gau_smooth 220 0.8918418115753194
dec_gau_smooth 230 0.9784132668517297
dec_gau_smooth 240 1.0743702122683416
dec_gau_smooth 250 0.8726426891442852
dec_gau_smooth 260 0.946024769703786
dec_gau_smooth 270 0.990860932641288
dec_gau_smooth 280 0.8932058190111312
dec_gau_smooth 290 0.9549229594935341
dec_gau_smooth 300 0.8880460546642934
dec_gau_smooth 310 0.8816188405473273
dec_gau_smooth 320 0.9179765038543927
dec_gau_smooth 330 0.8790755803297632
dec_gau_smooth 340 0.846593113742908
dec_gau_smooth 350 0.8619173658960162
dec_gau_smooth 360 0.8382087081090598
dec_gau_smooth 370 0.8342534000099036
dec_gau_smooth 380 0.8189673485414143
dec_gau_smooth 390 0.8059194651110445
dec_gau_smooth 400 0.8077762545626004
dec_gau_smooth 410 0.79003314441839
dec_gau_smooth 420 0.782194506523269
dec_gau_smooth 430 0.7757524255749704
dec_gau_smooth 440 0.7663150113555621
dec_gau_smooth 450 0.7621616023296969
dec_gau_smooth 460 0.7522536410602282
dec_gau_smooth 470 0.7437052557297054
dec_gau_smooth 480 0.7398637768612211
dec_gau_smooth 490 0.7322230824097747
dec_gau_smooth 500 0.7276495706791833
dec_gau_smooth 510 0.7221959308804397
dec_gau_smooth 520 0.715684789633746
dec_gau_smooth 530 0.7115449768763762
dec_gau_smooth 540 0.707381920982786
dec_gau_smooth 550 0.7034062092211177
dec_gau_smooth 560 0.7000400800992175
dec_gau_smooth 570 0.6970712004156826
dec_gau_smooth 580 0.6949083281236669
dec_gau_smooth 590 0.6933287192235291
dec_gau_smooth 600 0.6923204595096075
dec_gau_smooth 610 0.6922637379134698
con_lor_n 612
con_lor 0 0.0027258229273830824
con_lor 10 0.00015367398117112376
con_lor 20 0.0023163476671298126
con_lor 30 0.0029079019751666675
con_lor 40 0.0036921021998905803
con_lor 50 0.004705484447447462
con_lor 60 0.006200343240547102
con_lor 70 0.008580847087130205
con_lor 80 0.013162325455675729
con_lor 90 0.02584016953149423
con_lor 100 0.2151814967964899
con_lor 110 0.4276636005308817
con_lor 120 0.6354416198834002
con_lor 130 0.9481904999912604
con_lor 140 0.9079759644015984
con_lor 150 1.0164007658268812
con_lor 160 0.93251577163054
con_lor 170 0.8947552565674279
con_lor 180 1.0387702119447648
con_lor 190 0.9406366952551948
con_lor 200 0.9747874002977381
con_lor 210 1.0621462636622678
con_lor 220 0.9025986026258631
con_lor 230 0.9732786840176705
con_lor 240 1.0725364063507083
con_lor 250 0.8621228047634341
con_lor 260 0.9482340966406154
con_lor 270 0.9985699101521103
con_lor 280 0.8915992838828763
con_lor 290 0.9507763825917923
con_lor 300 0.8888582641468522
con_lor 310 0.8791600881198632
con_lor 320 0.9160050529676971
con_lor 330 0.8771631329776592
con_lor 340 0.8464904822934357
con_lor 350 0.8662531400109286
con_lor 360 0.838325144892884
con_lor 370 0.8335911404504985
con_lor 380 0.8200163279981324
con_lor 390 0.8064309145633569
con_lor 400 0.8081818652462678
con_lor 410 0.7909248187187501
con_lor 420 0.782204228206216
con_lor 430 0.776328210474233
con_lor 440 0.7667796629497964
con_lor 450 0.7621452789571336
con_lor 460 0.7524586270028636
con_lor 470 0.743922736551933
con_lor 480 0.7399848429284456
con_lor 490 0.7324385130564988
con_lor 500 0.727724142654011
con_lor 510 0.7223293372240052
con_lor 520 0.7158637099956922
con_lor 530 0.711661365905993
con_lor 540 0.7074962079994416
con_lor 550 0.703467185432922
con_lor 560 0.7001165387510647
con_lor 570 0.69714632252185
con_lor 580 0.6949308140334072
con_lor 590 0.6933596623184548
con_lor 600 0.6923345642391155
con_lor 610 0.6922195098829531
con_gau_n 612
con_gau 0 0.0034684295668601403
con_gau 10 0.00016805560130850783
con_gau 20 0.0024857606589314012
con_gau 30 0.003099233648450888
con_gau 40 0.00394875998616371
con_gau 50 0.005036749904005483
con_gau 60 0.006667993502203178
con_gau 70 0.00930091905862611
con_gau 80 0.014483621105229607
con_gau 90 0.029256987290498512
con_gau 100 0.26675566445196464
con_gau 110 0.47248139774054615
con_gau 120 0.7022823477808705
con_gau 130 1.03725498662559
con_gau 140 0.9357409148032834
con_gau 150 1.0647055371405585
con_gau 160 0.9395118705679584
con_gau 170 0.9078730576292211
con_gau 180 1.0594376037608764
con_gau 190 0.950099955719896
con_gau 200 0.9851545759588302
con_gau 210 1.0717177089030312
con_gau 220 0.8953152558194706
con_gau 230 0.9795459951146309
con_gau 240 1.076005298264634
con_gau 250 0.8674213380013898
con_gau 260 0.9475287576465523
con_gau 270 0.9947345559843317
con_gau 280 0.8927339539563715
con_gau 290 0.9542526073538388
con_gau 300 0.887474767407481
con_gau 310 0.8808991385858091
con_gau 320 0.9178225536325213
con_gau 330 0.8787076894588105
con_gau 340 0.8464268042055832
con_gau 350 0.8633567121332903
con_gau 360 0.838210462982516
con_gau 370 0.8341160291530342
con_gau 380 0.8191054216282955
con_gau 390 0.8059534007028665
con_gau 400 0.8079412171185065
con_gau 410 0.7901528373553631
con_gau 420 0.7821274827324669
con_gau 430 0.7758364465416233
con_gau 440 0.7663653190346413
con_gau 450 0.7621506558639608
con_gau 460 0.752236601664799
con_gau 470 0.7436793198530286
con_gau 480 0.7398283673564131
con_gau 490 0.7321981319486197
con_gau 500 0.7276152111944697
con_gau 510 0.7221672880026336
con_gau 520 0.7156560041751765
con_gau 530 0.7115118786953691
con_gau 540 0.7073494326238966
con_gau 550 0.7033624950630317
con_gau 560 0.6999966436217127
con_gau 570 0.6970297317701344
con_gau 580 0.6948555237208628
con_gau 590 0.6932819624263631
con_gau 600 0.6922729123012437
con_gau 610 0.6922038775330516