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add a whole bunch of angle style tests

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This commit is contained in:
Axel Kohlmeyer
2020-05-30 21:06:38 -04:00
parent 69ba5ea9f0
commit 0f6e963058
15 changed files with 1461 additions and 0 deletions
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86
unittest/force-styles/tests/angle-cosine.yaml Normal file
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---
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
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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
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22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01
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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
...

86
unittest/force-styles/tests/angle-cosine_delta.yaml Normal file
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@ -0,0 +1,86 @@
---
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
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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
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12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00
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3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01
6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00
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8 -3.5867461049279790e+00 -1.2783941196904046e+01 8.9920414636036909e+00
9 -5.1483394330670231e+00 4.9329753685231488e+00 -3.8260817368226015e-02
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17 1.7264447270757763e+00 -2.3839442980642289e+00 1.2778283847099594e+00
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13 3.9644789677884618e-01 1.0201817948195213e+00 1.1014712196497394e+00
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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
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26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00
...

86
unittest/force-styles/tests/angle-cosine_periodic.yaml Normal file
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@ -0,0 +1,86 @@
---
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
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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
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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
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8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02
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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
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1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01
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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
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5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00
13 -4.2875645042560926e+00 -1.0577885927408795e+01 1.3657542840704117e+01
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...

86
unittest/force-styles/tests/angle-cosine_shift.yaml Normal file
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@ -0,0 +1,86 @@
---
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-
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init_forces: ! |2
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run_energy: -2040.63077069513
run_stress: ! |2-
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run_forces: ! |2
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26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02
...

86
unittest/force-styles/tests/angle-cosine_shift_exp.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:50:49 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/shift/exp
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/shift/exp
angle_coeff: ! |
1 75.0 110.1 2.0
2 45.0 111.0 -1.2
3 50.0 120.0 1.5
4 100.0 108.5 -0.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: -2037.74792247299
init_stress: ! |2-
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init_forces: ! |2
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22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00
23 1.5398677884788092e+00 -7.4453965605749906e-02 4.7704399502376837e+00
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26 1.3597920416791878e+00 -9.0512990668225646e-01 1.4145275723684625e+00
run_energy: -2039.29043001045
run_stress: ! |2-
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run_forces: ! |2
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...

86
unittest/force-styles/tests/angle-cosine_squared.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:51:42 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/squared
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/squared
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: 36.0116244857696
init_stress: ! |2-
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init_forces: ! |2
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run_energy: 26.1675352329513
run_stress: ! |2-
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run_forces: ! |2
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...

86
unittest/force-styles/tests/angle-fourier.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:00:31 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle fourier
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: fourier
angle_coeff: ! |
1 75.0 1.0 0.0 0.0
2 45.0 0.5 0.0 0.5
3 50.0 0.0 0.0 1.0
4 100.0 0.3 0.3 0.3
equilibrium: 4 3.14159 1.5708 1.5708 1.82348
extract: ! ""
natoms: 29
init_energy: 400.840366320102
init_stress: ! |-
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init_forces: ! |2
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2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 380.087499627958
run_stress: ! |-
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run_forces: ! |2
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13 -4.9170932680202899e+00 -1.2363964694955254e+01 7.6567537459821509e+00
2 -1.5295286273310085e+00 -1.1820038435074464e+01 -9.7834202327686057e+00
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...

86
unittest/force-styles/tests/angle-fourier_simple.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:03:15 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle fourier/simple
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: fourier/simple
angle_coeff: ! |
1 75.0 -1.0 1.0
2 45.0 1.0 2.0
3 50.0 1.0 3.0
4 100.0 -0.5 1.5
equilibrium: 4 3.14159 1.5708 1.0472 2.0944
extract: ! ""
natoms: 29
init_energy: 2474.07480135906
init_stress: ! |-
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init_forces: ! |2
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23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01
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28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00
4 -1.3396308099328937e+01 1.3578455158260965e+01 2.4245617535036750e+01
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11 -2.3777296975199636e+01 3.4577064907562942e+00 3.7428008468976977e+00
12 -2.8866139389434991e+01 -2.2688066729001129e+01 4.9253090702776234e+01
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6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02
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8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02
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17 -3.3596277150108683e+01 4.5755024529181206e+01 -2.4690197843957804e+01
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2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01
1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01
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29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01
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26 -4.4585282848272023e+01 2.9677679870830886e+01 -4.6379968390495058e+01
run_energy: 2264.52119449875
run_stress: ! |2-
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run_forces: ! |2
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...

87
unittest/force-styles/tests/angle-hybrid.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:08:46 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle harmonic
angle cosine/shift
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: hybrid harmonic cosine/shift
angle_coeff: ! |
1 harmonic 75.0 110.1
2 cosine/shift 45.0 111.0
3 cosine/shift 50.0 120.0
4 harmonic 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: -669.446517131318
init_stress: ! |2-
1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00
init_forces: ! |2
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26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
run_energy: -678.497727741936
run_stress: ! |2-
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run_forces: ! |2
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2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01
1 3.6196009547824410e+01 1.1487083370831206e+01 -1.7344933379630366e+01
27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02
29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01
25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01
26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01
...

86
unittest/force-styles/tests/angle-quartic.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:09:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle quartic
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: quartic
angle_coeff: ! |
1 110.1 75.0 10.0 -2.0
2 111.0 45.0 -5.0 2.0
3 120.0 50.0 -9.5 -1.5
4 108.5 100.0 5.0 -2.0
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.0458477552901
init_stress: ! |2-
8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00
init_forces: ! |2
21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00
19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00
18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00
20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00
28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01
10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01
11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00
12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00
14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00
3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01
6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01
7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00
15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01
8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01
9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01
16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00
17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00
5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01
13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01
2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00
1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01
27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01
29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00
25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01
26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00
run_energy: 29.1502240990426
run_stress: ! |2-
6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01
run_forces: ! |2
21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00
22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01
23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00
19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00
18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00
20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00
28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04
4 -1.1662621900315891e+01 -1.4143057614013497e+01 1.1699960518779212e+01
10 1.2011527626439079e+01 3.3455416635530291e+01 -4.9114814894541034e+01
11 -2.0302324661356725e+01 -3.8324358769074571e+00 8.0903961686405310e+00
12 -6.4231252649457105e+00 -1.2762378393911021e+01 -4.6797365453575672e+00
14 1.3080567738382573e+01 -4.5027878071955296e-01 -4.8692982659115724e+00
3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01
6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01
7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00
15 7.4303134887284399e+00 -3.4674445784365719e+00 9.4896710017867782e+00
8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01
9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01
16 3.7309073685486296e+00 8.1130889110521132e+00 4.0047679021986848e+00
17 5.4410389077337018e-01 -7.5118672863729063e-01 4.0271190485941960e-01
5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01
13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00
2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01
1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01
27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02
29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02
24 4.1477192992804562e-01 -1.5897532403332193e+00 9.3677806890565296e-01
25 3.0042900402130596e-01 1.0946631641767579e+00 -1.8191974356268292e-01
26 -7.1520093394935158e-01 4.9509007615646139e-01 -7.5485832534297004e-01
...

86
unittest/force-styles/tests/angle-table_linear.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:05:53 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: table linear 1000
angle_coeff: ! |
1 ${input_dir}/angle_table.txt harmonic_1
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.5339263499027
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426785e+00 9.2043419883119654e+01 -2.8187238090404918e+01 -1.5291148024925572e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00
18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00
20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00
28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02
4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476170e+00 -3.2526392870546800e+01
7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00
15 1.2402914209534778e+01 -6.2644630791613922e+00 1.8484576795819923e+01
8 -6.5664612141880827e+00 -2.5126850154274230e+01 8.2187944731423272e+01
9 -1.5504395262358326e+01 1.6121044185227845e+01 -4.2007069622478044e-01
16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01
29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01
24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00
25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01
26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00
run_energy: 29.2317863480852
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876619e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00
22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01
23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00
19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00
18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00
20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00
28 -2.8257906393443950e-02 -6.6089589395111545e-02 5.7412954785172367e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01
10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00
12 -5.8293065548538623e+00 -1.3423749355667571e+01 -5.2738511429384243e+00
14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01
6 4.3880849952881213e+01 -6.1732167988806506e+00 -2.6034788339533918e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00
8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01
9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01
16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552056e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121776e-02 1.1056084388026387e-01 -3.5467198058463649e-02
29 4.2812328190565727e-02 -4.4471254485152323e-02 3.4893068510611927e-02
24 4.1516966455942850e-01 -1.5912776575034657e+00 9.3767616296742551e-01
25 3.0070697634260091e-01 1.0957067953103119e+00 -1.8209981159009136e-01
26 -7.1587664090202940e-01 4.9557086219315372e-01 -7.5557635137733414e-01
...

86
unittest/force-styles/tests/angle-table_spline.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:05:47 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: table spline 1000
angle_coeff: ! |
1 ${input_dir}/angle_table.txt harmonic_1
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925572e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00
18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00
20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00
28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02
4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476064e+00 -3.2526392870546800e+01
7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00
15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01
8 -6.5664612141880792e+00 -2.5126850154274237e+01 8.2187944731423272e+01
9 -1.5504395262358329e+01 1.6121044185227849e+01 -4.2007069622478133e-01
16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01
29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01
24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00
25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01
26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00
run_energy: 29.2286477697792
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876583e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00
22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01
23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00
19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00
18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00
20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00
28 -2.8257906393443954e-02 -6.6089589395111559e-02 5.7412954785172193e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01
10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00
12 -5.8293065548538658e+00 -1.3423749355667571e+01 -5.2738511429384243e+00
14 1.2984672111772397e+01 -7.2763363322054886e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01
6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00
8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01
9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01
16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552064e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121787e-02 1.1056084388026388e-01 -3.5467198058463649e-02
29 4.2812328190565740e-02 -4.4471254485152323e-02 3.4893068510611927e-02
24 4.1516966455942844e-01 -1.5912776575034655e+00 9.3767616296742529e-01
25 3.0070697634260085e-01 1.0957067953103119e+00 -1.8209981159009131e-01
26 -7.1587664090202929e-01 4.9557086219315361e-01 -7.5557635137733403e-01
...

309
unittest/force-styles/tests/angle_table.txt Normal file
View File

@ -0,0 +1,309 @@
# generated by gen_angle.py
harmonic_1
N 73 EQ 110.1
1 0 276.943155662151 5.03075668777749
2 2.5 264.509053358232 4.91652515535748
3 5 252.360529885364 4.80229362293746
4 7.5 240.497585243545 4.68806209051744
5 10 228.920219432776 4.57383055809743
6 12.5 217.628432453058 4.45959902567741
7 15 206.622224304389 4.3453674932574
8 17.5 195.901594986771 4.23113596083738
9 20 185.466544500202 4.11690442841737
10 22.5 175.317072844684 4.00267289599735
11 25 165.453180020216 3.88844136357733
12 27.5 155.874866026797 3.77420983115732
13 30 146.582130864429 3.6599782987373
14 32.5 137.574974533111 3.54574676631729
15 35 128.853397032843 3.43151523389727
16 37.5 120.417398363624 3.31728370147726
17 40 112.266978525456 3.20305216905724
18 42.5 104.402137518338 3.08882063663722
19 45 96.8228753422702 2.97458910421721
20 47.5 89.5291919972521 2.86035757179719
21 50 82.5210874832842 2.74612603937718
22 52.5 75.7985618003663 2.63189450695716
23 55 69.3616149484984 2.51766297453715
24 57.5 63.2102469276805 2.40343144211713
25 60 57.3444577379127 2.28919990969711
26 62.5 51.764247379195 2.1749683772771
27 65 46.4696158515272 2.06073684485708
28 67.5 41.4605631549095 1.94650531243707
29 70 36.7370892893419 1.83227378001705
30 72.5 32.2991942548243 1.71804224759704
31 75 28.1468780513567 1.60381071517702
32 77.5 24.2801406789392 1.489579182757
33 80 20.6989821375717 1.37534765033699
34 82.5 17.4034024272542 1.26111611791697
35 85 14.3934015479868 1.14688458549696
36 87.5 11.6689794997694 1.03265305307694
37 90 9.23013628260211 0.918421520656926
38 92.5 7.07687189648481 0.80418998823691
39 95 5.20918634141755 0.689958455816895
40 97.5 3.62707961740034 0.575726923396879
41 100 2.33055172443316 0.461495390976863
42 102.5 1.31960266251602 0.347263858556847
43 105 0.59423243164892 0.233032326136832
44 107.5 0.154441031831861 0.118800793716816
45 110 0.000228463064840006 0.00456926129680037
46 112.5 0.131594725347859 -0.109662271123215
47 115 0.548539818680917 -0.223893803543231
48 117.5 1.25106374306401 -0.338125335963247
49 120 2.23916649849715 -0.452356868383263
50 122.5 3.51284808498033 -0.566588400803278
51 125 5.07210850251354 -0.680819933223294
52 127.5 6.91694775109679 -0.79505146564331
53 130 9.04736583073009 -0.909282998063325
54 132.5 11.4633627414134 -1.02351453048334
55 135 14.1649384831468 -1.13774606290336
56 137.5 17.1520930559302 -1.25197759532337
57 140 20.4248264597637 -1.36620912774339
58 142.5 23.9831386946472 -1.4804406601634
59 145 27.8270297605807 -1.59467219258342
60 147.5 31.9564996575643 -1.70890372500344
61 150 36.3715483855979 -1.82313525742345
62 152.5 41.0721759446815 -1.93736678984347
63 155 46.0583823348152 -2.05159832226348
64 157.5 51.3301675559989 -2.1658298546835
65 160 56.8875316082327 -2.28006138710351
66 162.5 62.7304744915165 -2.39429291952353
67 165 68.8589962058503 -2.50852445194355
68 167.5 75.2730967512342 -2.62275598436356
69 170 81.9727761276681 -2.73698751678358
70 172.5 88.9580343351521 -2.85121904920359
71 175 96.2288713736861 -2.96545058162361
72 177.5 103.78528724327 -3.07968211404362
73 180 111.627281943904 -3.19391364646364
harmonic_2
N 73 EQ 111
1 0 168.893605313642 3.04312802366922
2 2.5 161.371458903784 2.97458910421721
3 5 154.020659792556 2.9060501847652
4 7.5 146.841207979958 2.83751126531319
5 10 139.83310346599 2.76897234586118
6 12.5 132.996346250652 2.70043342640917
7 15 126.330936333944 2.63189450695716
8 17.5 119.836873715866 2.56335558750515
9 20 113.514158396418 2.49481666805314
10 22.5 107.3627903756 2.42627774860113
11 25 101.382769653412 2.35773882914912
12 27.5 95.5740962298545 2.28919990969711
13 30 89.9367701049268 2.22066099024511
14 32.5 84.470791278629 2.1521220707931
15 35 79.1761597509613 2.08358315134109
16 37.5 74.0528755219236 2.01504423188908
17 40 69.1009385915159 1.94650531243707
18 42.5 64.3203489597383 1.87796639298506
19 45 59.7111066265906 1.80942747353305
20 47.5 55.273211592073 1.74088855408104
21 50 51.0066638561854 1.67234963462903
22 52.5 46.9114634189278 1.60381071517702
23 55 42.9876102803003 1.53527179572501
24 57.5 39.2351044403028 1.466732876273
25 60 35.6539458989353 1.39819395682099
26 62.5 32.2441346561978 1.32965503736898
27 65 29.0056707120904 1.26111611791697
28 67.5 25.938554066613 1.19257719846496
29 70 23.0427847197656 1.12403827901295
30 72.5 20.3183626715482 1.05549935956095
31 75 17.7652879219608 0.986960440108936
32 77.5 15.3835604710035 0.918421520656926
33 80 13.1731803186762 0.849882601204917
34 82.5 11.1341474649789 0.781343681752907
35 85 9.26646190991168 0.712804762300898
36 87.5 7.57012365347444 0.644265842848889
37 90 6.04513269566723 0.575726923396879
38 92.5 4.69148903649005 0.50718800394487
39 95 3.50919267594288 0.43864908449286
40 97.5 2.49824361402574 0.370110165040851
41 100 1.65864185073863 0.301571245588842
42 102.5 0.990387386081536 0.233032326136832
43 105 0.493480220054468 0.164493406684823
44 107.5 0.167920352657423 0.0959544872328132
45 110 0.0137077838904019 0.0274155677808038
46 112.5 0.0308425137534042 -0.0411233516712057
47 115 0.21932454224643 -0.109662271123215
48 117.5 0.57915386936948 -0.178201190575225
49 120 1.11033049512255 -0.246740110027234
50 122.5 1.81285441950565 -0.315279029479243
51 125 2.68672564251877 -0.383817948931253
52 127.5 3.73194416416191 -0.452356868383262
53 130 4.94850998443508 -0.520895787835272
54 132.5 6.33642310333827 -0.589434707287281
55 135 7.89568352087149 -0.65797362673929
56 137.5 9.62629123703472 -0.7265125461913
57 140 11.528246251828 -0.795051465643309
58 142.5 13.6015485652513 -0.863590385095319
59 145 15.8461981773046 -0.932129304547328
60 147.5 18.2621950879879 -1.00066822399934
61 150 20.8495392973013 -1.06920714345135
62 152.5 23.6082308052447 -1.13774606290336
63 155 26.5382696118181 -1.20628498235537
64 157.5 29.6396557170215 -1.27482390180738
65 160 32.9123891208549 -1.34336282125938
66 162.5 36.3564698233184 -1.41190174071139
67 165 39.9718978244119 -1.4804406601634
68 167.5 43.7586731241354 -1.54897957961541
69 170 47.716795722489 -1.61751849906742
70 172.5 51.8462656194725 -1.68605741851943
71 175 56.1470828150861 -1.75459633797144
72 177.5 60.6192473093297 -1.82313525742345
73 180 65.2627591022034 -1.89167417687546
harmonic_3
N 73 EQ 120
1 0 219.32454224643 3.6554090374405
2 2.5 210.281212596512 3.57925468249383
3 5 201.428268833961 3.50310032754715
4 7.5 192.765710958777 3.42694597260047
5 10 184.293538970959 3.35079161765379
6 12.5 176.011752870508 3.27463726270712
7 15 167.920352657423 3.19848290776044
8 17.5 160.019338331705 3.12232855281376
9 20 152.308709893354 3.04617419786709
10 22.5 144.78846734237 2.97001984292041
11 25 137.458610678752 2.89386548797373
12 27.5 130.319139902501 2.81771113302705
13 30 123.370055013617 2.74155677808038
14 32.5 116.611356012099 2.6654024231337
15 35 110.043042897948 2.58924806818702
16 37.5 103.665115671164 2.51309371324035
17 40 97.4775743317467 2.43693935829367
18 42.5 91.4804188796959 2.36078500334699
19 45 85.6736493150118 2.28463064840031
20 47.5 80.0572656376944 2.20847629345364
21 50 74.6312678477436 2.13232193850696
22 52.5 69.3956559451595 2.05616758356028
23 55 64.3504299299422 1.98001322861361
24 57.5 59.4955898020915 1.90385887366693
25 60 54.8311355616075 1.82770451872025
26 62.5 50.3570672084903 1.75155016377357
27 65 46.0733847427397 1.6753958088269
28 67.5 41.9800881643558 1.59924145388022
29 70 38.0771774733386 1.52308709893354
30 72.5 34.3646526696881 1.44693274398687
31 75 30.8425137534042 1.37077838904019
32 77.5 27.5107607244871 1.29462403409351
33 80 24.3693935829367 1.21846967914683
34 82.5 21.4184123287529 1.14231532420016
35 85 18.6578169619359 1.06616096925348
36 87.5 16.0876074824855 0.990006614306803
37 90 13.7077838904019 0.913852259360126
38 92.5 11.5183461856849 0.837697904413448
39 95 9.51929436833464 0.761543549466771
40 97.5 7.71062843835106 0.685389194520094
41 100 6.09234839573417 0.609234839573417
42 102.5 4.66445424048398 0.53308048462674
43 105 3.42694597260047 0.456926129680063
44 107.5 2.37982359208366 0.380771774733386
45 110 1.52308709893354 0.304617419786709
46 112.5 0.856736493150118 0.228463064840031
47 115 0.380771774733386 0.152308709893354
48 117.5 0.0951929436833464 0.0761543549466771
49 120 0 -0
50 122.5 0.0951929436833464 -0.0761543549466771
51 125 0.380771774733386 -0.152308709893354
52 127.5 0.856736493150118 -0.228463064840031
53 130 1.52308709893354 -0.304617419786709
54 132.5 2.37982359208366 -0.380771774733386
55 135 3.42694597260047 -0.456926129680063
56 137.5 4.66445424048398 -0.53308048462674
57 140 6.09234839573417 -0.609234839573417
58 142.5 7.71062843835106 -0.685389194520094
59 145 9.51929436833464 -0.761543549466771
60 147.5 11.5183461856849 -0.837697904413448
61 150 13.7077838904019 -0.913852259360126
62 152.5 16.0876074824855 -0.990006614306803
63 155 18.6578169619359 -1.06616096925348
64 157.5 21.4184123287529 -1.14231532420016
65 160 24.3693935829367 -1.21846967914683
66 162.5 27.5107607244871 -1.29462403409351
67 165 30.8425137534042 -1.37077838904019
68 167.5 34.3646526696881 -1.44693274398687
69 170 38.0771774733386 -1.52308709893354
70 172.5 41.9800881643558 -1.59924145388022
71 175 46.0733847427397 -1.6753958088269
72 177.5 50.3570672084903 -1.75155016377357
73 180 54.8311355616075 -1.82770451872025
harmonic_4
N 73 EQ 108.5
1 0 358.603242008408 6.61019800937158
2 2.5 342.268132872346 6.45788929947822
3 5 326.313795511017 6.30558058958487
4 7.5 310.740229924421 6.15327187969151
5 10 295.547436112559 6.00096316979816
6 12.5 280.735414075431 5.84865445990481
7 15 266.304163813035 5.69634575001145
8 17.5 252.253685325373 5.5440370401181
9 20 238.583978612445 5.39172833022474
10 22.5 225.29504367425 5.23941962033139
11 25 212.386880510788 5.08711091043803
12 27.5 199.85948912206 4.93480220054468
13 30 187.712869508065 4.78249349065132
14 32.5 175.947021668803 4.63018478075797
15 35 164.561945604275 4.47787607086462
16 37.5 153.55764131448 4.32556736097126
17 40 142.934108799418 4.17325865107791
18 42.5 132.69134805909 4.02094994118455
19 45 122.829359093496 3.8686412312912
20 47.5 113.348141902634 3.71633252139784
21 50 104.247696486506 3.56402381150449
22 52.5 95.5280228451118 3.41171510161114
23 55 87.1891209784507 3.25940639171778
24 57.5 79.2309908865229 3.10709768182443
25 60 71.6536325693285 2.95478897193107
26 62.5 64.4570460268675 2.80248026203772
27 65 57.6412312591399 2.65017155214436
28 67.5 51.2061882661457 2.49786284225101
29 70 45.1519170478849 2.34555413235766
30 72.5 39.4784176043574 2.1932454224643
31 75 34.1856899355634 2.04093671257095
32 77.5 29.2737340415027 1.88862800267759
33 80 24.7425499221754 1.73631929278424
34 82.5 20.5921375775815 1.58401058289088
35 85 16.822497007721 1.43170187299753
36 87.5 13.4336282125938 1.27939316310418
37 90 10.4255311922001 1.12708445321082
38 92.5 7.79820594653974 0.974775743317467
39 95 5.55165247561276 0.822467033424113
40 97.5 3.68587077941917 0.670158323530759
41 100 2.20086085795897 0.517849613637405
42 102.5 1.09662271123215 0.36554090374405
43 105 0.373156339238718 0.213232193850696
44 107.5 0.0304617419786709 0.0609234839573417
45 110 0.0685389194520094 -0.0913852259360126
46 112.5 0.487387871658734 -0.243693935829367
47 115 1.28700859859884 -0.396002645722721
48 117.5 2.46740110027234 -0.548311355616075
49 120 4.02856537667922 -0.70062006550943
50 122.5 5.97050142781949 -0.852928775402784
51 125 8.29320925369314 -1.00523748529614
52 127.5 10.9966888543002 -1.15754619518949
53 130 14.0809402296406 -1.30985490508285
54 132.5 17.5459633797144 -1.4621636149762
55 135 21.3917583045216 -1.61447232486956
56 137.5 25.6183250040622 -1.76678103476291
57 140 30.2256634783362 -1.91908974465626
58 142.5 35.2137737273435 -2.07139845454962
59 145 40.5826557510843 -2.22370716444297
60 147.5 46.3323095495584 -2.37601587433633
61 150 52.4627351227659 -2.52832458422968
62 152.5 58.9739324707068 -2.68063329412304
63 155 65.8659015933811 -2.83294200401639
64 157.5 73.1386424907887 -2.98525071390974
65 160 80.7921551629298 -3.1375594238031
66 162.5 88.8264396098042 -3.28986813369645
67 165 97.241495831412 -3.44217684358981
68 167.5 106.037323827753 -3.59448555348316
69 170 115.213923598828 -3.74679426337652
70 172.5 124.771295144636 -3.89910297326987
71 175 134.709438465177 -4.05141168316322
72 177.5 145.028353560452 -4.20372039305658
73 180 155.72804043046 -4.35602910294993

26
unittest/force-styles/tests/gen_angle_table.py Normal file
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@ -0,0 +1,26 @@
from math import pi as M_PI
theta0 = [0.0, 110.1, 111.0, 120.0, 108.5]
k = [0.0, 75.0, 45.0, 50.0, 100.0]
def compute(itype,theta):
dtheta = theta-theta0[itype]
tk = k[itype]*dtheta*M_PI/180.0*M_PI/180.0
phi = tk*dtheta
force = -2.0*tk
return (phi,force)
fp = open("angle_table.txt","w")
fp.write("# generated by gen_angle.py\n")
num = 72
fac = 180.0/num
for i in [1,2,3,4]:
fp.write("\nharmonic_%d\n" % i)
fp.write("N %d EQ %g\n\n" % (num+1,theta0[i]))
for j in range(num+1):
theta = fac*j
(phi,force) = compute(i,theta)
fp.write("%d %.15g %.15g %.15g\n" % (j+1,theta,phi,force))
fp.close()

93
unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:04:12 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/class2/coul/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/class2/coul/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 2
natoms: 29
init_vdwl: 33.5760671323649
init_coul: -127.494586297384
init_stress: ! |2-
5.5163144467457478e+01 3.9846950837649651e+01 9.5522889906792471e+01 -2.3631191561489757e+01 -2.9802974726562206e+00 2.2984638416695610e+01
init_forces: ! |2
21 -4.1138688397520318e-01 -1.8740109821606923e+00 -1.0345002325225638e+00
22 -3.0471858487710066e+00 -2.9861448324307371e-02 -3.8889783656813315e-01
23 2.9545945793935693e+00 6.4777880120040010e-01 1.9491814099503679e+00
19 1.6184916284288355e+00 -1.6590565313232581e+00 5.6549724316928520e+00
18 1.2605808733637420e+00 6.6508183739732036e+00 -9.8929711318646483e+00
20 -3.4522333019497489e+00 -3.1789432593910099e+00 4.2590217032485569e+00
28 -2.5218777861769843e+00 -2.1240703931003635e+00 -9.0472621239313922e-01
4 -7.2875684797880880e-01 2.0868595215421112e-01 -8.6473352853737184e-01
10 1.7658277866740992e+01 -2.0684507640892981e+01 -6.3023078925026157e+00
11 -1.2086727427264750e+00 5.5964752393086847e-01 -1.4598996975986502e+00
12 4.4770536048691199e+00 -2.5676983237221418e-01 8.4786200053429872e-01
14 -1.5595411669675718e+00 5.1556769694758375e-01 -8.7949029401031875e-01
3 -5.2283452338232044e+00 -1.5205690566856013e+01 -5.8890924887767060e+00
6 -2.4747855705575020e+01 2.6251922076383739e+01 2.7866806914307247e+01
7 9.8580922786126568e-01 -8.7639404521171205e+00 -4.6719019784443539e+01
15 2.1121500161329840e-01 6.8577406628792859e-01 -6.7018401222215940e-01
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...