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Commit 362c0b7e authored by ggandus's avatar ggandus
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add files Exercise-2

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Exercises/Exercise-2/Analysis/.ipynb_checkpoints/Analysis-checkpoint.ipynb 0 → 100755
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Exercises/Exercise-2/Analysis/Analysis.ipynb 0 → 100755
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Exercises/Exercise-2/Analysis/energy.dat 0 → 100755
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1 -0.0604878400
2 -0.0604174878
3 -0.0603416327
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6 -0.0612509506
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8 -0.0621047902
Exercises/Exercise-2/Analysis/energy2.dat 0 → 100755
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1 -0.0604861247
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3 -0.0589444073
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5 -0.0582862015
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8 -0.0621020546
Exercises/Exercise-2/Analysis/energy3.dat 0 → 100755
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Exercises/Exercise-2/Analysis/trajectory.xyz 0 → 100755
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Exercises/Exercise-2/Analysis/trajectory2.xyz 0 → 100755
View file @ 362c0b7e
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Ar -1.3041800000 -2.0965400000 -0.2158350000
38
i = 10, E = -0.0592664081
Ar 4.8696667402 -2.7381304311 3.7033260696
Ar -5.1787949444 1.9833737351 2.5337968302
Ar -3.4790462420 -0.8438289463 -3.2124336263
Ar 3.0953497037 -4.7055323797 -3.3116904453
Ar 0.5009753677 1.7975640167 5.7355142703
Ar -2.1089932966 -4.8986762647 1.9757372528
Ar -4.8666390090 2.7255764835 -2.6026340169
Ar 2.5425275434 -1.2571704002 -4.8080778871
Ar -1.6388409716 3.4022309713 2.9074221777
Ar 4.6625115179 3.0563335713 0.7431611970
Ar -0.8373050587 -0.8270073717 -6.3055242979
Ar -2.4077659707 2.3112830453 -5.3203117534
Ar -5.4588116411 5.1141167530 0.1776159122
Ar 2.1160981898 4.0712579339 3.2857458659
Ar 5.6231703026 -2.0536892245 -2.8050864228
Ar 5.5233575732 -0.6357405780 0.5746483192
Ar 2.5203914042 4.7300633411 -2.0192274466
Ar 1.4324893861 2.6616716606 -5.1428106974
Ar 0.1251664363 5.8210908331 0.6668619530
Ar -1.1620711647 3.9521747452 -2.2634893003
Ar 3.7478002254 1.2727129603 -2.3971802509
Ar -3.0869308716 0.6886082456 5.3815310306
Ar -0.4035474038 -3.2846826981 -3.5443956172
Ar -6.0213859625 -0.1770758976 -0.4906113404
Ar 1.8329615296 -1.6970671897 5.8315886033
Ar 4.4395640599 -4.3445271565 0.2811201805
Ar -3.9688531664 -1.5812081565 2.3215696187
Ar -4.5196502458 -3.6783407819 -0.8463384355
Ar 0.7102258959 -5.2571021358 -0.5335736900
Ar 1.3573890421 -3.1583806748 2.4198884903
Ar -1.6361581918 -2.8175806314 5.0510703291
Ar 1.0630352420 2.0622945621 0.2522434216
Ar 2.9803786964 0.4205387885 2.9786786764
Ar -0.1139879024 0.4140802556 -2.7740774538
Ar 2.2422089538 -1.6935887917 -0.9171975051
Ar -2.6058382689 1.3270701976 -0.0560229449
Ar -0.6010809423 -0.1038165727 2.7565447284
Ar -1.2895451558 -2.0589008169 -0.2273863948
38
i = 10, E = -0.0589444073
Ar 4.8681327700 -2.7824099726 3.7056346646
Ar -4.9505970350 2.3286537840 2.3286097196
Ar -3.4619397668 -0.7976710776 -3.1993120504
Ar 3.0872728021 -4.7258329068 -3.3085325933
Ar 0.5504959365 1.7740576949 5.7439460167
Ar -2.1623657327 -4.8899779343 1.9903325181
Ar -4.8006716786 2.9034454136 -2.4313125280
Ar 2.5731381859 -1.2811481995 -4.8188203219
Ar -1.4283366027 3.4020382576 2.9141151931
Ar 4.7397861364 3.0216680772 0.7372630345
Ar -0.8138185810 -0.7936872502 -6.3099339386
Ar -2.4081052187 2.3266212898 -5.2569320012
Ar -7.0280788876 4.5925383448 0.2280781104
Ar 2.2497252496 4.0684986275 3.3100763226
Ar 5.6331887638 -2.0949942455 -2.7938162934
Ar 5.5538458478 -0.6777512178 0.5844814468
Ar 2.6042120092 4.7193236590 -2.0149806460
Ar 1.4723752574 2.6703096385 -5.1398778319
Ar 0.2400368983 5.8351940696 0.6758933999
Ar -1.0596957272 3.9552369690 -2.2514040785
Ar 3.7876384555 1.2443087988 -2.4011821670
Ar -3.1019392185 0.7964617001 5.2533396178
Ar -0.3944724625 -3.2841430317 -3.5613192169
Ar -6.0067043124 -0.0443558600 -0.4704098099
Ar 1.8323060398 -1.7310879070 5.8219624586
Ar 4.4329543249 -4.3826615825 0.2829968015
Ar -3.9583170768 -1.4477454260 2.2958208402
Ar -4.5598275559 -3.5970450536 -0.8284325482
Ar 0.6984698743 -5.2963921692 -0.5370254943
Ar 1.3579915678 -3.2155951478 2.4254402343
Ar -1.6698107785 -2.7779639886 5.0425665852
Ar 1.1498951896 2.0546846939 0.2551068735
Ar 3.0316465620 0.4036744660 2.9955798637
Ar -0.0536927609 0.3954415767 -2.7850734061
Ar 2.2624931158 -1.7065491780 -0.8948717319
Ar -2.4680811895 1.2793456713 -0.1046978337
Ar -0.5348863490 -0.1300091968 2.7433552284
Ar -1.2642426526 -2.1144863871 -0.2266690385
38
i = 10, E = -0.0584393043
Ar 4.8772086160 -2.8300802528 3.7324934147
Ar -4.8732410268 3.0874898135 1.7640212517
Ar -3.4471847924 -0.7590343653 -3.1847002394
Ar 3.1206892416 -4.7827523578 -3.3125619170
Ar 0.6046286240 1.7573408021 5.7538488639
Ar -2.1784699560 -4.8963669759 2.0010616974
Ar -4.7470119032 3.0246248497 -2.3057493730
Ar 2.6077793527 -1.3151286568 -4.8323287017
Ar -1.3308490708 3.3971398791 2.9180797400
Ar 4.8096646214 2.9639507966 0.7281522075
Ar -0.7821979193 -0.7324157140 -6.3163115465
Ar -2.4061637748 2.3661202193 -5.2043356332
Ar -8.3100436117 3.9317592698 0.5525410544
Ar 2.3542332524 4.0431304455 3.3233717582
Ar 5.6561268765 -2.1409046031 -2.7967691892
Ar 5.5639617356 -0.7402627380 0.5888963714
Ar 2.6753688678 4.6919981584 -2.0128116775
Ar 1.5080435969 2.6715181869 -5.1495735382
Ar 0.3439447397 5.8309841842 0.6985976464
Ar -0.9954989883 3.9557643565 -2.2094144950
Ar 3.8229751822 1.2066870933 -2.4132641328
Ar -3.1059847694 0.8896124091 5.1611510476
Ar -0.3502255615 -3.2684174188 -3.5755377160
Ar -5.9971375887 0.0759074406 -0.4144261995
Ar 1.8343941008 -1.7640218324 5.8268921235
Ar 4.4423513493 -4.4145411347 0.2933223901
Ar -3.9350973162 -1.4075352566 2.2854364756
Ar -4.5954946626 -3.5242158700 -0.8149755407
Ar 0.7141761540 -5.3184709955 -0.5444032271
Ar 1.3754597621 -3.2430656029 2.4226262121
Ar -1.6856046204 -2.7556809114 5.0452965049
Ar 1.2133000591 2.0343089256 0.2622601454
Ar 3.0751440414 0.3717276467 3.0128981935
Ar -0.0123891177 0.3964312843 -2.7906739823
Ar 2.2794157869 -1.7432123127 -0.9159799214
Ar -2.3975142467 1.2406304449 -0.0959130250
Ar -0.4857881692 -0.1493984611 2.7464151858
Ar -1.2429474648 -2.1516257461 -0.2276368286
38
i = 10, E = -0.0582862015
Ar 4.8024207936 -2.8048314404 3.5921828997
Ar -4.3012473188 4.0059927840 1.0818858359
Ar -3.4458341928 -0.7638658026 -3.2049648421
Ar 2.8680507609 -4.5299440948 -3.2770201623
Ar 0.6243957035 1.7416246733 5.7708239482
Ar -2.2849282260 -4.9398474867 1.9746068620
Ar -4.7133927937 2.8873442221 -2.5011928879
Ar 2.6402593009 -1.1632278888 -4.8727556513
Ar -1.2943950381 3.3064979135 2.9939090914
Ar 4.7763956441 3.0911074666 0.7710582519
Ar -0.7954145850 -0.9050745574 -6.2811548304
Ar -2.2828575660 2.2808790426 -5.2749532511
Ar -7.9040911140 3.3354623784 1.0317980478
Ar 2.3028185070 4.1355646626 3.3476418445
Ar 5.5795959607 -2.1053251526 -2.7069131417
Ar 5.6756902497 -0.5972585991 0.6262856651
Ar 2.6245005233 4.7684162931 -1.9549180398
Ar 1.5363787645 2.7047142242 -5.0515203960
Ar 0.1716877706 5.8193360193 0.7134504064
Ar -1.0344751736 3.8918517648 -2.2100063839
Ar 3.8276294548 1.2754424888 -2.3403469987
Ar -3.0625319104 0.7852015922 5.1808795250
Ar -0.6676943355 -3.4248478438 -3.5843402683
Ar -5.9911580544 0.0694785506 -0.4380150431
Ar 1.8202781891 -1.7669932041 5.7467786227
Ar 4.3301135479 -4.4610048252 0.2370992093
Ar -3.9198774790 -1.4503452465 2.2562640864
Ar -4.5704532355 -3.5430081660 -0.8795749319
Ar 0.5781303765 -5.4408508891 -0.5417897074
Ar 1.2731335179 -3.4218350085 2.4561957582
Ar -1.6974839946 -2.8203811119 5.0171717969
Ar 1.1785828922 2.0886691147 0.2821627622
Ar 3.1026288884 0.4689930842 3.0116741819
Ar 0.0098346429 0.3151143868 -2.7643898103
Ar 2.3025474831 -1.5685764168 -0.6287547989
Ar -2.4103867998 1.1672432203 -0.0851780379
Ar -0.4265152333 -0.2211088860 2.7319739165
Ar -1.2223145210 -2.2106122617 -0.2260581284
38
i = 10, E = -0.0589987096
Ar 4.7139115011 -2.7681442367 3.4219876510
Ar -3.8289952972 4.5340448754 0.5431396543
Ar -3.4056515666 -0.7621745054 -3.2122945450
Ar 2.5285909610 -4.1738511311 -3.2147087614
Ar 0.6023482321 1.7462397900 5.7440223354
Ar -2.3805180786 -4.9597734076 1.9359812153
Ar -4.6995843929 2.7829639847 -2.6382110540
Ar 2.7713540928 -0.9318912162 -4.9946808606
Ar -1.4087058297 3.2443440093 2.9749110514
Ar 4.7385582485 3.2226102038 0.8189328440
Ar -0.7622742933 -1.1184582504 -6.1577663847
Ar -2.1656197920 2.1771368163 -5.3296108462
Ar -7.0520352385 2.8929241453 1.5622341977
Ar 2.1882505814 4.2141739089 3.3577465815
Ar 5.4866711578 -2.0804412121 -2.6049837019
Ar 5.7896469877 -0.4191442241 0.6567703767
Ar 2.5854399881 4.8407855822 -1.9010012892
Ar 1.5700465569 2.7623306534 -4.9654207866
Ar 0.0189728264 5.8196632809 0.7116860317
Ar -1.0520707537 3.8489090198 -2.2362867641
Ar 3.8224976231 1.3321436162 -2.2543188439
Ar -3.0476259450 0.7025085447 5.1799306777
Ar -1.1324276840 -3.7371960730 -3.5513947772
Ar -5.9805740040 -0.0498803641 -0.5430594542
Ar 1.8048369235 -1.7644701251 5.6608208830
Ar 4.1736905900 -4.5396478233 0.1622441016
Ar -3.9094734214 -1.4651247784 2.2181103217
Ar -4.5290633814 -3.5770550903 -0.9475891563
Ar 0.4321696712 -5.5838074493 -0.5459486172
Ar 1.1698277055 -3.5821991827 2.4670792080
Ar -1.7119652405 -2.8703247187 4.9842290942
Ar 1.1348914735 2.1578609141 0.3120237196
Ar 3.1348609820 0.5832206393 3.0307169945
Ar 0.0784153078 0.2542500733 -2.7206633802
Ar 2.3414468947 -1.4065754193 -0.3153802502
Ar -2.4580363304 1.1713074290 -0.0592752699
Ar -0.3737547657 -0.2671798257 2.7054902161
Ar -1.1880308900 -2.2300834530 -0.2554670128
38
i = 10, E = -0.0604720035
Ar 4.6007089217 -2.7092075239 3.1863802864
Ar -3.6717879021 4.6976300610 0.2929675731
Ar -3.3130699438 -0.8036935413 -3.1941301895
Ar 2.0342238536 -3.6544644094 -3.0613444978
Ar 0.5620079364 1.7536579816 5.7048874661
Ar -2.4729777343 -4.9827859222 1.8875348802
Ar -4.6200771837 2.7237477039 -2.7497927231
Ar 2.9135626950 -0.7184738127 -5.1005157517
Ar -1.5079495173 3.2277725478 2.9242417964
Ar 4.7049237371 3.3783170606 0.8715387464
Ar -0.6576813045 -1.4183229423 -5.9340863883
Ar -2.0086112422 2.0065997766 -5.3685123108
Ar -6.0781087270 2.4424962396 2.0338655191
Ar 2.0860255333 4.3130455788 3.3859439639
Ar 5.3315023665 -2.0723326293 -2.4890550835
Ar 5.8674185670 -0.2128020676 0.6688196070
Ar 2.5820153428 4.9287509782 -1.8641934138
Ar 1.6374399028 2.8524131654 -4.9110032977
Ar -0.0396130661 5.8576774239 0.6929413719