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
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# groups2matrix parity reference (larch source)
xmin 7110
xmax 7190
eA 7100 7101.6949152542375 7103.3898305084749 7105.0847457627115 7106.7796610169489 7108.4745762711864 7110.1694915254238 7111.8644067796613 7113.5593220338988 7115.2542372881353 7116.9491525423728 7118.6440677966102 7120.3389830508477 7122.0338983050851 7123.7288135593217 7125.4237288135591 7127.1186440677966 7128.8135593220341 7130.5084745762715 7132.2033898305081 7133.8983050847455 7135.593220338983 7137.2881355932204 7138.9830508474579 7140.6779661016953 7142.3728813559319 7144.0677966101694 7145.7627118644068 7147.4576271186443 7149.1525423728817 7150.8474576271183 7152.5423728813557 7154.2372881355932 7155.9322033898306 7157.6271186440681 7159.3220338983047 7161.0169491525421 7162.7118644067796 7164.406779661017 7166.1016949152545 7167.7966101694919 7169.4915254237285 7171.1864406779659 7172.8813559322034 7174.5762711864409 7176.2711864406783 7177.9661016949149 7179.6610169491523 7181.3559322033898 7183.0508474576272 7184.7457627118647 7186.4406779661012 7188.1355932203387 7189.8305084745762 7191.5254237288136 7193.2203389830511 7194.9152542372885 7196.6101694915251 7198.3050847457625 7200
nA 0.29999999999999999 0.38447201289410193 0.46799198941200637 0.54995734515595207 0.62977458084766147 0.70686354815926566 0.78066162209287016 0.85062774995107193 0.91624634782471581 0.977031016615591 1.0325280509046404 1.082319715459779 1.1260272658436845 1.1633136914149003 1.1938861610062059 1.2174981536955958 1.2339512593426329 1.2430966359313231 1.2448361132209012 1.2391229347425479 1.2259621327733286 1.2054105335507732 1.17757639264312 1.1426186630427133 1.1007459011840246 1.0522148186845262 0.99732849014729408 0.93643422983144864 0.86992115237046397 0.79821743498522224 0.72178730077898434 0.64112774470161482 0.55676502561664543 0.46925094958060598 0.37915897094263212 0.28708013917778008 0.19361892047340928 0.09938892398673356 0.0050085633730540119 -0.088903315350548753 -0.1817318083016019 -0.27287029926779366 -0.3617247451697842 -0.44771787077020148 -0.53029324260142729 -0.60891919295048125 -0.68309256581691735 -0.75234225803768384 -0.81623253024254594 -0.87436606395722394 -0.92638674299207457 -0.97198213923385846 -1.0108856850795152 -1.0428785169993187 -1.0677909770777596 -1.085503761834103 -1.0959487101562277 -1.0991092247708534 -1.095020324302888 -1.0837683256272812
eB 7090 7092.727272727273 7095.454545454545 7098.181818181818 7100.909090909091 7103.636363636364 7106.363636363636 7109.090909090909 7111.818181818182 7114.545454545455 7117.272727272727 7120 7122.727272727273 7125.454545454545 7128.181818181818 7130.909090909091 7133.636363636364 7136.363636363636 7139.090909090909 7141.818181818182 7144.545454545455 7147.272727272727 7150 7152.727272727273 7155.454545454545 7158.181818181818 7160.909090909091 7163.636363636364 7166.363636363636 7169.090909090909 7171.818181818182 7174.545454545455 7177.272727272727 7180 7182.727272727273 7185.454545454545 7188.181818181818 7190.909090909091 7193.636363636364 7196.363636363636 7199.090909090909 7201.818181818182 7204.545454545455 7207.272727272727 7210
nB 0.018315638888734179 0.026131126234484672 0.036670409713702001 0.050616833791954419 0.068721996406360217 0.091773678223123961 0.12054857691758848 0.15574984254978205 0.19793141231589009 0.2474135094349853 0.30419612285237729 0.36787944117144233 0.43760163963891724 0.51200469318723163 0.58923769501587753 0.66700437245316935 0.74265723890444746 0.81333551234983059 0.87613822888907344 0.92831871219811224 0.96748258790296804 0.99176959397791831 1 0.99176959397791831 0.96748258790296804 0.92831871219811224 0.87613822888907344 0.81333551234983059 0.74265723890444746 0.66700437245316935 0.58923769501587753 0.51200469318723163 0.43760163963891724 0.36787944117144233 0.30419612285237729 0.2474135094349853 0.19793141231589009 0.15574984254978205 0.12054857691758848 0.091773678223123961 0.068721996406360217 0.050616833791954419 0.036670409713702001 0.026131126234484672 0.018315638888734179
eC 7105 7106.1392405063289 7107.2784810126586 7108.4177215189875 7109.5569620253164 7110.6962025316452 7111.835443037975 7112.9746835443038 7114.1139240506327 7115.2531645569625 7116.3924050632913 7117.5316455696202 7118.6708860759491 7119.8101265822788 7120.9493670886077 7122.0886075949365 7123.2278481012654 7124.3670886075952 7125.506329113924 7126.6455696202529 7127.7848101265827 7128.9240506329115 7130.0632911392404 7131.2025316455693 7132.341772151899 7133.4810126582279 7134.6202531645567 7135.7594936708865 7136.8987341772154 7138.0379746835442 7139.1772151898731 7140.3164556962029 7141.4556962025317 7142.5949367088606 7143.7341772151894 7144.8734177215192 7146.0126582278481 7147.1518987341769 7148.2911392405067 7149.4303797468356 7150.5696202531644 7151.7088607594933 7152.8481012658231 7153.9873417721519 7155.1265822784808 7156.2658227848106 7157.4050632911394 7158.5443037974683 7159.6835443037971 7160.8227848101269 7161.9620253164558 7163.1012658227846 7164.2405063291135 7165.3797468354433 7166.5189873417721 7167.658227848101 7168.7974683544307 7169.9367088607596 7171.0759493670885 7172.2151898734173 7173.3544303797471 7174.493670886076 7175.6329113924048 7176.7721518987346 7177.9113924050635 7179.0506329113923 7180.1898734177212 7181.3291139240509 7182.4683544303798 7183.6075949367087 7184.7468354430384 7185.8860759493673 7187.0253164556962 7188.164556962025 7189.3037974683548 7190.4430379746836 7191.5822784810125 7192.7215189873414 7193.8607594936711 7195
nC 0.125946712113993 0.13425865336061049 0.14307726696439271 0.15242779742604506 0.16233599089227235 0.172827994784721 0.18393023991862401 0.19566930388441794 0.20807175457982308 0.22116397294351386 0.23497195416225403 0.24952108690666064 0.26483591050177235 0.28093985036236113 0.29785493252018591 0.31560147864212407 0.33419778357933683 0.3536597781927816 0.37400068095604266 0.39523064262770824 0.41735638908892192 0.44038086823221045 0.46430290753193371 0.48911688958815724 0.51481245347645466 0.54137423011243402 0.56878162001274524 0.59700862176324909 0.62602371915956567 0.65578983433918026 0.68626435326432444 0.71739922864395977 0.74914116381521256 0.7814318792762398 0.8142084615220051 0.84740379165249491 0.88094704897711629 0.91476428262339382 0.94877904206562202 0.98291305561875608 1.017086944381244 1.0512209579343781 1.0852357173766063 1.1190529510228837 1.152596208347505 1.1857915384779949 1.2185681207237602 1.2508588361847874 1.2826007713560403 1.3137356467356756 1.3442101656608196 1.3739762808404343 1.4029913782367509 1.4312183799872549 1.458625769887566 1.4851875465235453 1.5108831104118428 1.5356970924680664 1.5596191317677897 1.5826436109110782 1.6047693573722919 1.6259993190439572 1.6463402218072183 1.6658022164206632 1.6843985213578758 1.702145067479814 1.719060149637639 1.7351640894982276 1.7504789130933394 1.7650280458377461 1.7788360270564969 1.791928245420177 1.8043306961155821 1.816069760081376 1.8271720052152789 1.8376640091077276 1.8475722025739549 1.8569227330356073 1.8657413466393895 1.874053287886007
grid 7108.4745762711864 7110.1694915254238 7111.8644067796613 7113.5593220338988 7115.2542372881353 7116.9491525423728 7118.6440677966102 7120.3389830508477 7122.0338983050851 7123.7288135593217 7125.4237288135591 7127.1186440677966 7128.8135593220341 7130.5084745762715 7132.2033898305081 7133.8983050847455 7135.593220338983 7137.2881355932204 7138.9830508474579 7140.6779661016953 7142.3728813559319 7144.0677966101694 7145.7627118644068 7147.4576271186443 7149.1525423728817 7150.8474576271183 7152.5423728813557 7154.2372881355932 7155.9322033898306 7157.6271186440681 7159.3220338983047 7161.0169491525421 7162.7118644067796 7164.406779661017 7166.1016949152545 7167.7966101694919 7169.4915254237285 7171.1864406779659 7172.8813559322034 7174.5762711864409 7176.2711864406783 7177.9661016949149 7179.6610169491523 7181.3559322033898 7183.0508474576272 7184.7457627118647 7186.4406779661012 7188.1355932203387 7189.8305084745762
row0 0.70686354815926566 0.78066162209287016 0.85062774995107193 0.91624634782471581 0.977031016615591 1.0325280509046404 1.082319715459779 1.1260272658436845 1.1633136914149003 1.1938861610062059 1.2174981536955958 1.2339512593426329 1.2430966359313231 1.2448361132209012 1.2391229347425479 1.2259621327733286 1.2054105335507732 1.17757639264312 1.1426186630427133 1.1007459011840246 1.0522148186845262 0.99732849014729408 0.93643422983144864 0.86992115237046397 0.79821743498522224 0.72178730077898434 0.64112774470161482 0.55676502561664543 0.46925094958060598 0.37915897094263212 0.28708013917778008 0.19361892047340928 0.09938892398673356 0.0050085633730540119 -0.088903315350548753 -0.1817318083016019 -0.27287029926779366 -0.3617247451697842 -0.44771787077020148 -0.53029324260142729 -0.60891919295048125 -0.68309256581691735 -0.75234225803768384 -0.81623253024254594 -0.87436606395722394 -0.92638674299207457 -0.97198213923385846 -1.0108856850795152 -1.0428785169993187
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