Loading unittest/force-styles/tests/angle-cosine.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:19:48 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine angle_coeff: ! | 1 75.0 2 45.0 3 50.0 4 100.0 equilibrium: 4 3.14159 3.14159 3.14159 3.14159 extract: ! "" natoms: 29 init_energy: 1347.86708569396 init_stress: ! |2- 9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01 init_forces: ! |2 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01 10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01 11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00 12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02 14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01 17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01 25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01 26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01 run_energy: 1244.44896829426 run_stress: ! |2- 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 run_forces: ! |2 21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02 22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01 23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01 10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01 11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00 12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01 14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01 17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01 24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01 25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01 26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01 ... unittest/force-styles/tests/angle-cosine_delta.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:25:07 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine/delta pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine/delta angle_coeff: ! | 1 75.0 110.1 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 20.6509813301781 init_stress: ! |2- 4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00 init_forces: ! |2 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00 10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01 11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00 12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00 14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01 17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00 25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01 26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00 run_energy: 18.2003409008082 run_stress: ! |2- 3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00 run_forces: ! |2 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 4 -4.1015565110259633e+00 -7.4515930419094056e+00 3.0655976210098754e+00 10 8.1976669125303250e+00 1.7001951885483685e+01 -1.2606926799949800e+01 11 -7.9443537768101660e+00 -3.3203186581551503e+00 4.1307936358349551e+00 12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00 14 4.8390794740814744e+00 -1.8034199364431815e+00 -1.9594281272623011e+00 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 15 3.6061171450987146e+00 -1.8355059643785232e+00 5.1771161065009146e+00 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 16 -1.1433158990070389e+00 4.4426298066121817e+00 3.4562347063782628e-01 17 1.7264447270757763e+00 -2.3839442980642289e+00 1.2778283847099594e+00 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 24 -8.4693551504412135e-01 3.2461804178277180e+00 -1.9128010708765943e+00 25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01 26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00 ... unittest/force-styles/tests/angle-cosine_periodic.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:27:17 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine/periodic pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine/periodic angle_coeff: ! | 1 75.0 1 2 2 45.0 1 2 3 50.0 -1 3 4 100.0 -1 4 equilibrium: 4 3.14159 3.14159 3.14159 3.14159 extract: ! "" natoms: 29 init_energy: 946.676664091363 init_stress: ! |2- 3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01 init_forces: ! |2 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01 10 3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02 11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00 12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01 14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01 17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 24 -1.5837796600466618e+01 6.1562453937228881e+01 -3.6651923703785549e+01 25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00 26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01 run_energy: 898.669772734792 run_stress: ! |2- 3.3936204372603932e+01 -7.2755211808629142e+01 3.8819007436025174e+01 1.6151069358014291e+02 1.1122271842942311e+02 8.3043098226366141e+01 run_forces: ! |2 21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01 22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01 23 1.4228388590786981e+01 -2.0751627109928243e+00 5.5233764919302772e+01 19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01 18 3.2014329391340617e+00 2.4883747176264578e+01 -9.7595184207201612e+01 20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01 28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00 4 9.0015692545421935e+00 -1.3036349971874692e+01 -1.6198469551346488e+01 10 3.4102167065415358e+01 -2.5372584075860367e+01 -8.6937528514518704e+01 11 1.3180034953126475e+01 -2.0130739707376577e+00 -2.0931711282513064e+00 12 1.1921313929780105e+01 4.2874350368202158e+01 -4.0831713335532804e+01 14 -2.1333630780408757e+01 -1.4261977352199963e+01 8.1679784493533401e+00 3 -3.4392888865784570e+01 5.5344910610001463e+00 1.1711544615196097e+01 6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01 7 -1.2894995796626503e+01 1.1425994876327133e+01 -2.6289958101947062e+00 15 -6.0420139779404423e+00 -4.1261509168202810e+00 9.4625675442032566e+00 8 -3.0496678140531301e+00 4.8222767658323789e+01 1.0907333773569675e+02 9 1.0958040134070743e+01 -1.6579111670775131e+01 9.0204718126258499e-01 16 -7.1328582006203121e+01 4.5444139936099887e+01 2.6124499942127727e+01 17 2.2201217840254124e+01 -3.0746175596437993e+01 1.5613219360553449e+01 5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00 13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01 2 2.9456677438664602e+00 3.4123500664937140e+01 3.1556016392203617e+01 1 7.8647097021183168e+00 -3.7093547118448015e+01 -3.4099814234220084e+01 27 -1.2897024354695333e+01 9.6663530848064681e+01 -3.0950112952782661e+01 29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01 24 -2.2826773805811595e+01 8.7495257154504770e+01 -5.1508923828146763e+01 25 -1.3511636321489878e+01 -5.8443758368563152e+01 1.1695835075137913e+01 26 3.6338410127301472e+01 -2.9051498785941611e+01 3.9813088753008849e+01 ... unittest/force-styles/tests/angle-cosine_shift.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:46:58 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine/shift pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine/shift angle_coeff: ! | 1 75.0 110.1 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: -2039.67450933491 init_stress: ! |2- 2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01 init_forces: ! |2 21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00 22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00 23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00 19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01 18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00 20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01 28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03 4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00 10 2.4762329364994078e+00 1.0310605764053820e+01 -1.6319117826154116e+01 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 12 -2.7388562366259466e+00 -2.6533197123019523e+00 -2.4204676242497127e+00 14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00 3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01 6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 15 3.0981792178916105e+00 -1.5643393277289230e+00 4.6159731228044594e+00 8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 16 9.7517580447586627e-02 2.6705917126464880e+00 1.5366283478693421e+00 17 3.6658802770692200e-01 -4.9925901387499766e-01 2.6940874701293827e-01 5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00 13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02 2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00 1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00 27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01 29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01 24 -3.2631465719870867e-01 1.2684044100077831e+00 -7.5515933313107697e-01 25 -2.6175108920791057e-01 -8.7696522088680939e-01 1.4342225337115891e-01 26 5.8806574640661924e-01 -3.9143918912097386e-01 6.1173707975991809e-01 run_energy: -2040.63077069513 run_stress: ! |2- 1.8310686397471056e+01 -1.9766050020348946e+01 1.4553636228778937e+00 1.8463931080825674e+01 -8.0238284000948319e+00 -3.0502781345431478e+00 run_forces: ! |2 21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00 22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01 23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01 19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01 18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01 20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01 28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04 4 -3.9015657807277431e+00 -4.8782217835571409e+00 3.6450806171598318e+00 10 2.7237959288219704e+00 9.4351193254981247e+00 -1.5401072655475792e+01 11 -5.0281257663191061e+00 -1.3812326635240693e+00 2.1321393186162365e+00 12 -2.7245837281429690e+00 -3.3039899765537704e+00 -1.3085753923982779e+00 14 3.6626291552730308e+00 -9.7868575982728090e-01 -1.4628034210996188e+00 3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01 6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00 7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01 15 2.8605689471453637e+00 -1.0561324924605233e+00 3.1001474922357222e+00 8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01 9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02 16 4.0333190739736274e-01 2.4345817168477715e+00 1.3246631770460870e+00 17 2.8501694305163572e-01 -3.9189246445899734e-01 2.1115712055354072e-01 5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00 13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01 2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00 1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00 27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02 29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02 24 5.1107232226090191e-02 -1.9588609671194465e-01 1.1543215939027748e-01 25 3.7274030298908162e-02 1.3503495529000262e-01 -2.2273303479189550e-02 26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02 ... unittest/force-styles/tests/angle-cosine_shift_exp.yaml 0 → 100644 +86 −0 File added.Preview size limit exceeded, changes collapsed. Show changes Loading
unittest/force-styles/tests/angle-cosine.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:19:48 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine angle_coeff: ! | 1 75.0 2 45.0 3 50.0 4 100.0 equilibrium: 4 3.14159 3.14159 3.14159 3.14159 extract: ! "" natoms: 29 init_energy: 1347.86708569396 init_stress: ! |2- 9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01 init_forces: ! |2 21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02 22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01 23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01 19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01 18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02 20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01 28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00 4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01 10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01 11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00 12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02 14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01 3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02 6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01 7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01 15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01 8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01 9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00 16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01 17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01 5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01 13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01 2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01 1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02 27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01 29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01 24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01 25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01 26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01 run_energy: 1244.44896829426 run_stress: ! |2- 7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01 run_forces: ! |2 21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02 22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01 23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01 19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01 18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02 20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01 28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00 4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01 10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01 11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00 12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01 14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00 3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02 6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01 7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01 15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01 8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01 9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00 16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01 17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01 5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01 13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01 2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01 1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02 27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01 29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01 24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01 25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01 26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01 ...
unittest/force-styles/tests/angle-cosine_delta.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:25:07 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine/delta pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine/delta angle_coeff: ! | 1 75.0 110.1 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: 20.6509813301781 init_stress: ! |2- 4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00 init_forces: ! |2 21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00 22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00 23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00 19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00 18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00 20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00 28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02 4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00 10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01 11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00 12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00 14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00 3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01 6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00 7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01 15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00 8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00 9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02 16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01 17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00 5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01 13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01 2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01 1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01 27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00 29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00 24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00 25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01 26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00 run_energy: 18.2003409008082 run_stress: ! |2- 3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00 run_forces: ! |2 21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00 22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00 23 1.0210050788850644e+00 -5.6366068219525944e-02 3.4076751118330399e+00 19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00 18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00 20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00 28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02 4 -4.1015565110259633e+00 -7.4515930419094056e+00 3.0655976210098754e+00 10 8.1976669125303250e+00 1.7001951885483685e+01 -1.2606926799949800e+01 11 -7.9443537768101660e+00 -3.3203186581551503e+00 4.1307936358349551e+00 12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00 14 4.8390794740814744e+00 -1.8034199364431815e+00 -1.9594281272623011e+00 3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01 6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00 7 -4.2170497854398583e+00 3.9322852142373952e+00 -9.6285233383016777e-01 15 3.6061171450987146e+00 -1.8355059643785232e+00 5.1771161065009146e+00 8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00 9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02 16 -1.1433158990070389e+00 4.4426298066121817e+00 3.4562347063782628e-01 17 1.7264447270757763e+00 -2.3839442980642289e+00 1.2778283847099594e+00 5 -1.4588100141845420e+01 -1.9866510174530987e+01 -9.7244199677919596e+00 13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00 2 -2.5762761865352912e-01 -2.2483967947154540e+00 -1.8914626952462292e+00 1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01 27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00 29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00 24 -8.4693551504412135e-01 3.2461804178277180e+00 -1.9128010708765943e+00 25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01 26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00 ...
unittest/force-styles/tests/angle-cosine_periodic.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:27:17 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine/periodic pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine/periodic angle_coeff: ! | 1 75.0 1 2 2 45.0 1 2 3 50.0 -1 3 4 100.0 -1 4 equilibrium: 4 3.14159 3.14159 3.14159 3.14159 extract: ! "" natoms: 29 init_energy: 946.676664091363 init_stress: ! |2- 3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01 init_forces: ! |2 21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01 22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01 23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01 19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01 18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01 20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01 28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00 4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01 10 3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02 11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00 12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01 14 -2.1383527724886850e+01 -9.3422692044635554e+00 7.5125645645164223e+00 3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01 6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01 7 -1.5578858996464229e+01 1.3895348629116569e+01 -3.3939856789628062e+00 15 -8.0644375221897171e+00 -2.6783296801963008e+00 6.9267625241565547e+00 8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02 9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00 16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01 17 2.0782832048872386e+01 -2.8304296512773977e+01 1.5273484998106287e+01 5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01 13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01 2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01 1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01 27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01 29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01 24 -1.5837796600466618e+01 6.1562453937228881e+01 -3.6651923703785549e+01 25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00 26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01 run_energy: 898.669772734792 run_stress: ! |2- 3.3936204372603932e+01 -7.2755211808629142e+01 3.8819007436025174e+01 1.6151069358014291e+02 1.1122271842942311e+02 8.3043098226366141e+01 run_forces: ! |2 21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01 22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01 23 1.4228388590786981e+01 -2.0751627109928243e+00 5.5233764919302772e+01 19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01 18 3.2014329391340617e+00 2.4883747176264578e+01 -9.7595184207201612e+01 20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01 28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00 4 9.0015692545421935e+00 -1.3036349971874692e+01 -1.6198469551346488e+01 10 3.4102167065415358e+01 -2.5372584075860367e+01 -8.6937528514518704e+01 11 1.3180034953126475e+01 -2.0130739707376577e+00 -2.0931711282513064e+00 12 1.1921313929780105e+01 4.2874350368202158e+01 -4.0831713335532804e+01 14 -2.1333630780408757e+01 -1.4261977352199963e+01 8.1679784493533401e+00 3 -3.4392888865784570e+01 5.5344910610001463e+00 1.1711544615196097e+01 6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01 7 -1.2894995796626503e+01 1.1425994876327133e+01 -2.6289958101947062e+00 15 -6.0420139779404423e+00 -4.1261509168202810e+00 9.4625675442032566e+00 8 -3.0496678140531301e+00 4.8222767658323789e+01 1.0907333773569675e+02 9 1.0958040134070743e+01 -1.6579111670775131e+01 9.0204718126258499e-01 16 -7.1328582006203121e+01 4.5444139936099887e+01 2.6124499942127727e+01 17 2.2201217840254124e+01 -3.0746175596437993e+01 1.5613219360553449e+01 5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00 13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01 2 2.9456677438664602e+00 3.4123500664937140e+01 3.1556016392203617e+01 1 7.8647097021183168e+00 -3.7093547118448015e+01 -3.4099814234220084e+01 27 -1.2897024354695333e+01 9.6663530848064681e+01 -3.0950112952782661e+01 29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01 24 -2.2826773805811595e+01 8.7495257154504770e+01 -5.1508923828146763e+01 25 -1.3511636321489878e+01 -5.8443758368563152e+01 1.1695835075137913e+01 26 3.6338410127301472e+01 -2.9051498785941611e+01 3.9813088753008849e+01 ...
unittest/force-styles/tests/angle-cosine_shift.yaml 0 → 100644 +86 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 18:46:58 202 epsilon: 2.5e-13 prerequisites: ! | atom full angle cosine/shift pre_commands: ! "" post_commands: ! "" input_file: in.fourmol angle_style: cosine/shift angle_coeff: ! | 1 75.0 110.1 2 45.0 111.0 3 50.0 120.0 4 100.0 108.5 equilibrium: 4 1.92161 1.93732 2.0944 1.89368 extract: ! "" natoms: 29 init_energy: -2039.67450933491 init_stress: ! |2- 2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01 init_forces: ! |2 21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00 22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00 23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00 19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01 18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00 20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01 28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03 4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00 10 2.4762329364994078e+00 1.0310605764053820e+01 -1.6319117826154116e+01 11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00 12 -2.7388562366259466e+00 -2.6533197123019523e+00 -2.4204676242497127e+00 14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00 3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01 6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00 7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01 15 3.0981792178916105e+00 -1.5643393277289230e+00 4.6159731228044594e+00 8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01 9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01 16 9.7517580447586627e-02 2.6705917126464880e+00 1.5366283478693421e+00 17 3.6658802770692200e-01 -4.9925901387499766e-01 2.6940874701293827e-01 5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00 13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02 2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00 1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00 27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01 29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01 24 -3.2631465719870867e-01 1.2684044100077831e+00 -7.5515933313107697e-01 25 -2.6175108920791057e-01 -8.7696522088680939e-01 1.4342225337115891e-01 26 5.8806574640661924e-01 -3.9143918912097386e-01 6.1173707975991809e-01 run_energy: -2040.63077069513 run_stress: ! |2- 1.8310686397471056e+01 -1.9766050020348946e+01 1.4553636228778937e+00 1.8463931080825674e+01 -8.0238284000948319e+00 -3.0502781345431478e+00 run_forces: ! |2 21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00 22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01 23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01 19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01 18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01 20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01 28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04 4 -3.9015657807277431e+00 -4.8782217835571409e+00 3.6450806171598318e+00 10 2.7237959288219704e+00 9.4351193254981247e+00 -1.5401072655475792e+01 11 -5.0281257663191061e+00 -1.3812326635240693e+00 2.1321393186162365e+00 12 -2.7245837281429690e+00 -3.3039899765537704e+00 -1.3085753923982779e+00 14 3.6626291552730308e+00 -9.7868575982728090e-01 -1.4628034210996188e+00 3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01 6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00 7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01 15 2.8605689471453637e+00 -1.0561324924605233e+00 3.1001474922357222e+00 8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01 9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02 16 4.0333190739736274e-01 2.4345817168477715e+00 1.3246631770460870e+00 17 2.8501694305163572e-01 -3.9189246445899734e-01 2.1115712055354072e-01 5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00 13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01 2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00 1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00 27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02 29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02 24 5.1107232226090191e-02 -1.9588609671194465e-01 1.1543215939027748e-01 25 3.7274030298908162e-02 1.3503495529000262e-01 -2.2273303479189550e-02 26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02 ...
unittest/force-styles/tests/angle-cosine_shift_exp.yaml 0 → 100644 +86 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
