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add unit tests for lepton/coul

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This commit is contained in:
Axel Kohlmeyer
2023-01-06 12:12:45 -05:00
parent ce1e997de0
commit f6d8df5706
2 changed files with 189 additions and 0 deletions
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98
unittest/force-styles/tests/mol-pair-lepton_coul.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 22 Dec 2022
date_generated: Fri Jan 6 13:07:07 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
pair lepton/coul
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! ""
input_file: in.fourmol
pair_style: lepton/coul 8.0
pair_coeff: ! |
* * "lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.015;sig=3.1;coul=qi*qj/r"
1 1 "lj+coul;lj=4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.02;sig=2.5; coul=qi*qj/r"
1 2 "lj+coul;lj=4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.01;sig=1.75; coul=qi*qj/r"
1 3 "lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);coul=qi*qj/r*exp(-kappa*r); eps=0.02;sig=2.85; kappa=1.4"
1 4*5 'lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;\tsig=2.8; coul=qi*qj/r'
2 2 'lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.005;sig=1.0; coul=qi*qj/r'
2 3 'lj+qi*qj/r;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.01;sig=2.1' 7.0
2 4 'qi*qj*recip(r)*4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.005;sig=0.5' 6.0
2 5 'lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.00866025;sig=2.05; coul=qi*qj/r'
3 3 'lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.02;sig=3.2; coul=qi*qj/r'
3 4 'lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;sig=3.15; coul=qi*qj/r'
3 5 'lj+coul;lj=4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;sig=3.15; coul=qi*qj/r'
extract: ! |
cut_coul 2
natoms: 29
init_vdwl: 0
init_coul: 821.5981589340703
init_stress: ! |2-
2.0717392629239480e+03 2.1978008748795769e+03 1.4328942671383857e+03 -6.2083752020563338e+02 5.6994144907661041e+02 -1.2054987450344272e+02
init_forces: ! |2
1 -2.1428108724791500e+01 2.7457780352136433e+02 3.3334818906196404e+02
2 1.5327322515896745e+02 1.3335315481349363e+02 -1.7964855973984820e+02
3 -1.3507218366871652e+02 -3.8727773775819475e+02 -1.4586697469323420e+02
4 -9.8073889503850040e+00 2.6059292292027516e+00 -5.0509854554658213e+00
5 -4.2334210982020188e+00 -2.9433448862036782e+00 1.3212067069335845e+01
6 -7.6465683110851501e+02 6.1860839968068080e+02 -5.5436850502685866e+02
7 -2.1067686349905152e+01 -1.7826316587547311e+00 -2.1071937979630817e+01
8 1.4439804357757154e+02 -1.0417049227521566e+02 4.0200948231534448e+02
9 7.7448575647692280e+01 8.6035840224653199e+01 3.5312911264774755e+02
10 5.3137889943602158e+02 -6.1094612504122324e+02 -1.8285534289458627e+02
11 -2.1359563768760506e+00 -7.4922123224296424e+00 -1.0168300107889717e+01
12 1.7648416505999929e+01 1.1117487405968582e+01 -5.2080419426096007e+00
13 9.7461134016771993e+00 -3.9653981312508977e+00 -4.6169582725063507e-01
14 -1.4629046448090548e+00 -9.2708173720626008e-01 -9.3160815172733855e+00
15 2.3142847651270890e+00 7.9712516289727775e+00 3.4231594444107696e+00
16 1.1245251835221486e+01 -1.8917897333687616e+01 1.8382792004905447e+01
17 7.7245233417667762e+00 -9.2706355613052622e+00 3.5649985260544508e+00
18 4.8507682207052847e+00 1.4770190051651220e+01 -1.5417992172051264e+01
19 -3.0569015588084558e+00 -2.4557623214724408e-01 -6.7586483983164003e+00
20 5.6849158422160961e+00 8.1460775328385413e+00 -2.5267301017183690e+00
21 -6.9068952751966862e+01 -8.0138116375988176e+01 2.1538477896980069e+02
22 -1.0415407422776596e+02 -2.8946831224326232e+01 -1.6527204322769362e+02
23 1.7850115075306337e+02 1.0085334232387973e+02 -5.3915259879043830e+01
24 3.4173068949839234e+01 -2.0194449586908371e+02 1.0982812303394940e+02
25 -1.4543956338306600e+02 2.4174388095258362e+01 -1.1555961263369524e+02
26 1.1050717698955798e+02 1.8300044636662693e+02 1.6322926420751710e+01
27 4.8960638929347951e+01 -2.1594451942422438e+02 8.6425489362011888e+01
28 -1.7915626333180091e+02 6.9115187531736083e+01 -1.1640128162803138e+02
29 1.2288518282083334e+02 1.4058359742491464e+02 3.4836874368921215e+01
run_vdwl: 0
run_coul: 811.4544702033843
run_stress: ! |2-
2.0254673611730052e+03 2.1546399059317710e+03 1.4004786862056685e+03 -5.9753131395499736e+02 5.5083571091239537e+02 -1.0835693140693489e+02
run_forces: ! |2
1 -1.8521335843758965e+01 2.7133645764220114e+02 3.2433574995927717e+02
2 1.4809392027442047e+02 1.2917749741377241e+02 -1.7310196073526532e+02
3 -1.3304520923162895e+02 -3.7968494911049333e+02 -1.4319959366292466e+02
4 -9.7736308287090505e+00 2.5987154015188216e+00 -5.0400007952335040e+00
5 -4.2154589459913527e+00 -2.9161272367460431e+00 1.3160135247239504e+01
6 -7.2967769309854623e+02 5.9046852573724129e+02 -5.3051467856382442e+02
7 -2.0997425589654178e+01 -1.8160544107113790e+00 -2.0891534666943986e+01
8 1.2188724749342416e+02 -8.4551328253319213e+01 3.8615306756463031e+02
9 7.5011955012730112e+01 8.3255606934348421e+01 3.4219458836850811e+02
10 5.2148704316806834e+02 -5.9979324430671443e+02 -1.8043491013717136e+02
11 -2.1401078493346208e+00 -7.4442612787591065e+00 -1.0110204992858977e+01
12 1.7636474354482754e+01 1.1112699270001475e+01 -5.3437599490543386e+00
13 9.6958143635276102e+00 -3.9319928346575428e+00 -4.5785318797926611e-01
14 -1.4220607754262848e+00 -9.5007647196679845e-01 -9.1977567175041592e+00
15 2.2926582075298532e+00 7.9855204374638635e+00 3.4455597854291540e+00
16 1.1272775987202634e+01 -1.8982953731926997e+01 1.8482663994119836e+01
17 7.7322649716681617e+00 -9.2832395767254834e+00 3.5764268171001139e+00
18 4.8381507413706926e+00 1.4767160007230055e+01 -1.5415297255213202e+01
19 -3.0301967571908386e+00 -2.3380675365092468e-01 -6.7543372757881919e+00
20 5.6680537800775825e+00 8.1303039215636126e+00 -2.5343304205297250e+00
21 -6.8044494839094128e+01 -7.8355487189544334e+01 2.1140553129180978e+02
22 -1.0252397670436311e+02 -2.8706370645813312e+01 -1.6229775211078731e+02
23 1.7584423056701743e+02 9.8828824413269928e+01 -5.2908452768081467e+01
24 3.5846101050381414e+01 -2.0052956252896166e+02 1.1035850811135379e+02
25 -1.4625407226107674e+02 2.4065311783305738e+01 -1.1630437467893353e+02
26 1.0964729150033426e+02 1.8169458378109391e+02 1.6534914020055329e+01
27 4.7966516737697603e+01 -2.1211441650201505e+02 8.4284596173292087e+01
28 -1.7587014571064992e+02 6.7684463683262237e+01 -1.1397174911908617e+02
29 1.2059531022549152e+02 1.3818820040573286e+02 3.4546805704364580e+01
...

91
unittest/force-styles/tests/mol-pair-lepton_coul_long.yaml Normal file
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@ -0,0 +1,91 @@
---
lammps_version: 22 Dec 2022
date_generated: Fri Jan 6 11:43:19 2023
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
pair lepton/coul
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lepton/coul 8.0 ewald
pair_coeff: ! |
* * "qi*qj*recip(r)*erfc(alpha*r); alpha=0.3"
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: -70.38250510640493
init_stress: ! |-
-2.5008210217356783e+01 -3.8816639759691036e+01 -4.2034333823535029e+01 1.1409444941634803e+00 -4.1295997638172759e+00 8.4201568655309131e+00
init_forces: ! |2
1 2.4892982161789945e+00 5.4110514108668406e-02 -4.4566809618096226e-02
2 -5.4331464474966795e-01 -2.1216561683169477e+00 -6.4422859548063194e-01
3 -6.0146768249533106e-03 -8.1326388986176695e-02 3.7065361416437584e-02
4 8.6681021081257373e-02 1.5580526332113424e-02 -2.0670607018885634e-01
5 -3.8522709006299222e-01 7.0133082015759385e-01 -1.0434991847387730e-01
6 1.4434447556206305e+00 -2.8440303025280831e+00 -4.6179150068498664e+00
7 -4.5864147114531395e-01 5.9024955376048638e-01 4.1553218572882535e+00
8 -8.6081518152315473e-01 3.0956066377879825e+00 3.4033032982271463e+00
9 1.5261523156304517e+00 -5.2211589506142237e+00 6.4640754802415712e-01
10 -3.2801240413423194e-01 4.4014940340050213e-01 -2.4197018970780454e-01
11 -9.1061593846995292e-01 1.0375459413421175e+00 -6.1908492313390162e-01
12 2.5338520559714999e+00 -8.7929983601815476e-01 1.4596729132964696e+00
13 -1.4071672888191875e-01 2.1411576396316268e-01 -2.6081010297459956e-01
14 -1.1829747209994355e+00 5.5630332040276298e-01 -1.2672751438959518e-01
15 2.0670863023413566e-01 -1.5738997078396350e-02 -1.0480439260753627e+00
16 -8.5610959855133872e-01 -2.9498750855107880e-01 3.6594115342400819e+00
17 -1.4898051785401010e+00 4.5112516824383366e+00 -7.0891179993525872e+00
18 4.2098013755298869e-01 5.3779573566440924e+00 -1.0259427207235309e+01
19 2.2670790003068690e+00 -7.5228898694897461e-01 6.7833651123358383e+00
20 -3.2376742045417646e+00 -4.5336415466466278e+00 5.2386297902208794e+00
21 2.5070017147159147e+00 5.1306536772315816e+00 -1.1181953169079817e+01
22 1.8409085017557936e+00 -7.9710212673754954e-01 7.1963402788166793e+00
23 -4.7557630605535390e+00 -3.9276462944101285e+00 4.4810840896139208e+00
24 -2.0947896827942634e+00 1.1192949743826818e+01 -6.2310311947608952e+00
25 3.6287203008748117e+00 -3.7687374993637501e+00 4.1890995206612853e+00
26 -2.0869274982695774e+00 -7.6713243106409479e+00 1.4445429367653724e+00
27 -2.2885314331888633e+00 1.2284277786306042e+01 -4.4417851629928391e+00
28 4.8138126021013559e+00 -5.2552567477954808e+00 4.0949271840163188e+00
29 -2.1387057387936306e+00 -7.0378870630657362e+00 3.2854636539119964e-01
run_vdwl: 0
run_coul: -70.44917655348034
run_stress: ! |-
-2.5113123634782742e+01 -3.8829080724625797e+01 -4.1974866539740219e+01 1.0992234948320725e+00 -4.2133088504442426e+00 8.3411051648873880e+00
run_forces: ! |2
1 2.4901412551649300e+00 5.7578653428409510e-02 -4.1371607623628126e-02
2 -5.5016258001424978e-01 -2.1253709224208284e+00 -6.4675464562515428e-01
3 -6.1181321977963887e-03 -8.1603298903751717e-02 3.6960785600450803e-02
4 8.7664325692039677e-02 1.5421259781568622e-02 -2.0732825200733390e-01
5 -3.8426968316648857e-01 7.0133255072202327e-01 -1.0476754203354563e-01
6 1.4397341598006732e+00 -2.8402394782115676e+00 -4.6100516195557670e+00
7 -4.5653174471706293e-01 5.8740258024502268e-01 4.1428488591886587e+00
8 -8.5296361579479296e-01 3.0913766100847191e+00 3.4036983616153718e+00
9 1.5243103951275745e+00 -5.2263379168195243e+00 6.5393457865716798e-01
10 -3.2821334506572997e-01 4.3971066168353573e-01 -2.4286942093472491e-01
11 -9.1028816015853564e-01 1.0378115705103634e+00 -6.1764845972882765e-01
12 2.5331296442141347e+00 -8.7784221234396187e-01 1.4615298895650435e+00
13 -1.4156045923285593e-01 2.1289742571056952e-01 -2.6069154431898300e-01
14 -1.1831640746902548e+00 5.5740094013927854e-01 -1.2578321992777053e-01
15 2.0841553748238612e-01 -1.7735699273721650e-02 -1.0507998538736403e+00
16 -8.5592937232497124e-01 -2.9499330116027700e-01 3.6596869057608190e+00
17 -1.4921853960121267e+00 4.5201460939997453e+00 -7.0955732968497722e+00
18 3.7454832859071807e-01 5.3289765761099757e+00 -1.0216517192599614e+01
19 2.3040416130164512e+00 -7.2163590974331215e-01 6.7964873033426567e+00
20 -3.2272895016107213e+00 -4.5149041691827723e+00 5.1825710348837140e+00
21 2.5158885590673008e+00 5.1066184546650719e+00 -1.1178503591543096e+01
22 1.8668709182252012e+00 -7.7491832605292943e-01 7.2018200873121181e+00
23 -4.7901034321003175e+00 -3.9269711077380931e+00 4.4714696806765986e+00
24 -2.1181643059791524e+00 1.1212571247691631e+01 -6.2484485049803284e+00
25 3.6682989527010301e+00 -3.7627024244034528e+00 4.2233692491713928e+00
26 -2.1013736492934769e+00 -7.6947415821246645e+00 1.4312211135584418e+00
27 -2.3073378850139967e+00 1.2300051223668088e+01 -4.4256454159786633e+00
28 4.8331575574345518e+00 -5.2611718528271307e+00 4.0937238161728597e+00
29 -2.1405459091444592e+00 -7.0481276472340166e+00 3.1343250207555534e-01
...