ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add tests for coul/shield, coul/slater/cut and coul/slater/long

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-08-07 16:59:21 -04:00
parent 2ffa7430ab
commit c5cd108113
3 changed files with 260 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

85
unittest/force-styles/tests/mol-pair-coul_shield.yaml Normal file
View File

@ -0,0 +1,85 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 16:53:41 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair coul/shield
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/shield 8.0 1
pair_coeff: ! |
* * 0.7
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: -14.0081911999883
init_stress: ! |-
-6.3676250986156480e-02 -1.4423973854801250e+01 -8.0441338255151145e+00 1.3473766493874642e+01 -7.0731970904225658e+00 1.3195070681009261e+01
init_forces: ! |2
1 -8.2559944628620130e-01 -8.1462375907618045e-01 3.7900313658764371e+00
2 2.2338886597630729e+00 -2.4814506557428810e+00 -3.0593786103998348e+00
3 -5.8984046642193200e-02 -9.2296894947597102e-02 7.4166128780539672e-02
4 6.7955508903024028e-02 3.3870577928616963e-01 -4.0977403343262619e-01
5 -1.1674270176168750e-01 4.3633743268800051e-01 -2.6519722367344428e-01
6 1.0731076605914509e+00 1.8230027024986120e+00 1.9023098350351257e+00
7 3.6197541525068194e-01 -5.1298235255307008e+00 -6.7405407169821918e-01
8 -3.4705671324129956e+00 -2.0473449244542297e-01 3.9829281145295603e+00
9 2.0641556650268180e+00 2.5296187090586630e+00 -1.8666759877085652e+00
10 2.0019863875025659e-01 3.1010018118586485e-01 -6.8197464043269163e-01
11 -2.3674738797494208e-01 1.0450064230254095e+00 -9.4967287271942136e-01
12 3.0476695788041193e+00 -1.0314263504881578e+00 2.3787401572542866e+00
13 -2.3035273200061496e-01 -1.8285506814674921e-01 -4.1245954360215265e-01
14 -5.9608498984618041e-01 1.8943926845674355e-01 -5.3449180308658073e-01
15 3.0378928962398327e-01 2.7630732272014408e-01 -9.2429880181659307e-01
16 1.2427134012324750e+00 8.0684335023523679e-01 -5.7673444800945495e+00
17 -4.3926999714498836e+00 1.3497248034536624e+00 7.3571768750089062e-01
18 1.4255300959056663e+00 5.4065360763482504e+00 4.5967470161308270e+00
19 -1.1957334361198724e+00 -3.6532919404938560e+00 -7.7044782289282954e-01
20 -2.1436095751786394e-01 -1.4679087278053509e+00 -1.3257962181994831e+00
21 -2.9192928503075977e+00 2.2117819614677932e+00 5.2434612650596097e+00
22 6.0863027947022963e-01 -6.7196746317114631e-01 -2.4124415673923219e+00
23 1.7138575218476806e+00 -6.6613370057254917e-01 -2.1459963321625111e+00
24 1.5154770336102454e+00 1.9615900329752411e-01 8.2673211851499750e-01
25 -1.1855411219366205e+00 8.5275805226593948e-03 -1.3157888727178029e+00
26 -6.7339961595580722e-01 -5.4040265368450226e-03 -2.1967320796069661e-01
27 -1.7916933849673016e+00 -1.3635023055973022e-01 -1.0486225774347930e+00
28 5.3948559878015667e-01 -3.6126692887874567e-01 4.3474815055657107e-01
29 1.5093654276198996e+00 -2.8556829848826217e-02 8.1850682818626952e-01
run_vdwl: 0
run_coul: -13.9222164928582
run_stress: ! |2-
6.3846359230897015e-02 -1.4274980924452828e+01 -8.0511502483361088e+00 1.3442490137305978e+01 -7.0454716825042958e+00 1.3238357010515275e+01
run_forces: ! |2
1 -8.2829616924967731e-01 -8.7942337904713352e-01 3.7705529458425273e+00
2 2.2010167661815956e+00 -2.4538648095609710e+00 -3.0701491422442633e+00
3 -5.8501780634176610e-02 -9.2796449039489790e-02 7.3651314427949283e-02
4 7.0939435158627884e-02 3.4170134764875115e-01 -4.0100734804526722e-01
5 -1.1848694561498962e-01 4.3643748543166433e-01 -2.6912456199804630e-01
6 1.0558646310126123e+00 1.8158455318547506e+00 1.9033730291307576e+00
7 3.6938308628432404e-01 -5.1303581437163457e+00 -6.8075342445347042e-01
8 -3.4150724823969991e+00 -1.6322265768547461e-01 4.0091572971784251e+00
9 2.0195654762772097e+00 2.4740078593382160e+00 -1.9092646818543559e+00
10 1.9293240601530245e-01 3.0644759045730052e-01 -6.8479206774054990e-01
11 -2.4664935181959252e-01 1.0549389089793042e+00 -9.3935917140296088e-01
12 3.0571124960610421e+00 -9.9848013048389384e-01 2.4027525900422693e+00
13 -2.3839174149267300e-01 -1.8625574280518084e-01 -4.2128850686948194e-01
14 -6.0477948993323660e-01 1.8065082904004592e-01 -5.2926999846492739e-01
15 3.2551515234071215e-01 2.6164884577386427e-01 -9.4586548193481357e-01
16 1.1865508410150032e+00 7.8852237492292432e-01 -5.7709422971950177e+00
17 -4.3374358719403103e+00 1.4106507712006804e+00 7.7496345279151146e-01
18 1.4439255859326150e+00 5.4867200638127738e+00 4.5874819685837425e+00
19 -1.2221301990021287e+00 -3.7201768272437858e+00 -7.7475406142682812e-01
20 -1.9676532833551535e-01 -1.4595465580745777e+00 -1.3222262670282532e+00
21 -2.9027636847946336e+00 2.1830471725541134e+00 5.2302600133232255e+00
22 6.0571570108867667e-01 -6.6579136204655043e-01 -2.4112118948325967e+00
23 1.7169639482996479e+00 -6.7928212590558523e-01 -2.1328255146873705e+00
24 1.5056990036140117e+00 2.0843711359240055e-01 7.5177296621379930e-01
25 -1.1802789475990605e+00 8.2993881817474621e-03 -1.2473788870556333e+00
26 -6.6122853734323517e-01 -4.2183162573783016e-03 -1.8291307113178104e-01
27 -1.7747453708496228e+00 -1.3552414053590983e-01 -1.0484594788709782e+00
28 5.3838083889316657e-01 -3.5585173256538738e-01 4.3023670782481371e-01
29 1.4959605328313004e+00 -3.2562907820875224e-02 8.0738357187756948e-01
...

85
unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml Normal file
View File

@ -0,0 +1,85 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 16:56:33 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair coul/slater/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/slater/cut 1.0 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: -98.7571172175919
init_stress: ! |-
-3.9313572784781172e+00 -2.1945725976031827e+01 -3.0990906040599736e+01 6.4439048479767926e+00 -2.3281728573203475e+00 4.0566157434427641e-01
init_forces: ! |2
1 5.3816983540634045e-01 -9.2241603651287363e-01 2.3097876839215945e+00
2 1.8476011914411274e+00 -9.1827477901565446e-01 -3.6430488425052281e+00
3 -3.7372220846030521e-03 -1.5541167419526221e-02 5.0888168130708865e-02
4 1.2731803824474613e-02 -6.4210330148988887e-02 -3.4609982953536289e-01
5 -3.7259035224949044e-01 3.7765844489852030e-01 -6.6948623126357909e-02
6 7.2394954902194364e-01 -1.8808041058201554e+00 -2.8412112430449299e-01
7 -1.1994514515945903e-01 2.0934480453824400e-02 1.3515254177917559e+00
8 -1.2287259623337288e+00 2.4096540655935392e+00 -5.7111676160726210e-02
9 1.6916468819588815e+00 -3.6229655104817122e+00 3.3401808503427195e+00
10 -1.2211427510899800e-01 1.0290721556052576e-01 -1.6394992599755590e-01
11 -7.5999511541559794e-01 8.8069583782621119e-01 -3.8555218095251337e-01
12 2.7634632488587174e+00 -7.2029235570066441e-01 1.2863879847928135e+00
13 -1.6201534926756836e-01 -1.5495341947034899e-01 2.6067989987567070e-02
14 -9.7575305581534955e-01 3.4477966344327493e-01 -2.6495838414464551e-01
15 1.9792640307969411e-01 1.0755455161574301e-01 -7.4337548581752966e-01
16 -1.5352562535060027e-01 -8.3075830760539926e-01 -1.5370834126178967e-01
17 -2.8209940565694929e+00 5.4813992498852508e+00 -4.3452051921145962e+00
18 8.8170033100701051e-01 4.2030137304469690e+00 -1.4594800628810427e+00
19 -1.3115412123033703e+00 -3.1178549698487785e+00 6.3287739731164949e-01
20 -1.6026021349584973e-02 7.9505117564650141e-01 5.8950826412840496e-01
21 1.0568238612310188e-01 -1.5023348639492962e+00 -1.8950504639671131e+00
22 -8.9445446552206886e-01 8.9339992833189230e-01 9.4303588893160883e-01
23 3.0660730006029124e-01 -6.7280712136303766e-01 1.4512050955605327e+00
24 -6.0470166329667585e-01 2.0575321237555237e+00 2.1426781750511443e+00
25 -6.5670675362710274e-01 -1.2053146025155976e+00 -4.1372381340076592e-02
26 4.2755636061727337e-01 -1.6860757042043319e+00 -8.5908559035765453e-01
27 -1.5715027433925175e+00 2.5327928049415585e+00 -1.3799492560087001e+00
28 2.8230911883048382e-01 -2.0611466256162410e+00 6.4791114237918257e-01
29 1.9949846086168725e+00 -8.3162337272672793e-01 1.3169633021457043e+00
run_vdwl: 0
run_coul: -104.399510080979
run_stress: ! |-
-4.8842845981058369e+00 -2.6018407416320478e+01 -3.1150846552086172e+01 4.5626077097026778e+00 -1.8324811991751708e+00 1.8636834885551101e+00
run_forces: ! |2
1 5.3914903439833339e-01 -9.4350951528037275e-01 2.3111164083632736e+00
2 1.5376521892859070e+00 -1.5028793382620949e+00 -3.4207162103735778e+00
3 -4.0052833073556948e-03 -1.7096435443836648e-02 5.0937640220841920e-02
4 2.3627488457979656e-02 -6.4124969615286964e-02 -3.5097694829529691e-01
5 -3.6735254538409956e-01 3.8133198734786572e-01 -7.7973102068831401e-02
6 6.9999396149438819e-01 -1.8517911936204885e+00 -2.8007057479331121e-01
7 -9.4893409677601070e-02 -1.4548256608734711e-02 1.3133179903441394e+00
8 -1.1736864441699209e+00 2.3975205533114909e+00 -2.3920495011324761e-02
9 1.6777546768186666e+00 -3.6878013071719415e+00 3.3636636635942021e+00
10 -1.2651135886091344e-01 1.0383347852203878e-01 -1.7293291122426283e-01
11 -7.6321247579492180e-01 8.9087262011848523e-01 -3.8282397342275915e-01
12 2.7727019998891316e+00 -7.1671333594644948e-01 1.3070958764685812e+00
13 -1.7082335609974836e-01 -1.5402271292006020e-01 1.7369804469215572e-02
14 -9.8155360449750950e-01 3.4953963721902837e-01 -2.5614642585382463e-01
15 2.0535975719752672e-01 9.3463373696486857e-02 -7.6418772700390747e-01
16 -1.6719500949859575e-01 -8.3584157992901975e-01 -1.9400770842230719e-01
17 -2.8256359422564463e+00 5.5683637247000721e+00 -4.3419559187035874e+00
18 8.6858343979227481e-01 4.2077366670613694e+00 -1.3341830626791205e+00
19 -1.2270479821798683e+00 -3.0863506915488941e+00 6.5978761397334651e-01
20 -7.6141017020746493e-02 7.6774471715056514e-01 4.6560353474898253e-01
21 1.0927715451724163e-01 -1.6310669049692355e+00 -1.8201225194502328e+00
22 -8.3681364429449634e-01 9.8137172944332074e-01 9.2008327944064605e-01
23 2.4970151286662690e-01 -6.5379606010600289e-01 1.3916591367782196e+00
24 -6.1339899979124346e-01 2.0164995378862804e+00 2.1359080545521776e+00
25 -6.1807904666490376e-01 -1.1682821455215742e+00 -7.0247347657730330e-03
26 4.1191921126548325e-01 -1.6622498773276331e+00 -8.7414940096721028e-01
27 -1.5992681452658024e+00 2.5341208229402961e+00 -1.2990523987481271e+00
28 5.6852143109160336e-01 -1.4686010317729494e+00 4.0157396519648914e-01
29 1.9813764076890126e+00 -8.3372349335272600e-01 1.2621271436333392e+00
...

90
unittest/force-styles/tests/mol-pair-coul_slater_long.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 16:57:48 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair coul/slater/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: coul/slater/long 1.0 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 531.695997894818
init_stress: ! |2-
2.5972486027624825e+02 1.6017698793801901e+02 2.4137753464923463e+02 1.1278136362375312e+02 7.5965726957592040e+01 4.3719482306226765e-01
init_forces: ! |2
1 -1.4505459775863072e+01 -1.3044138972612792e+01 2.1164399702389403e+01
2 1.7223357637414050e+01 1.1196601670721074e+01 -2.1963333681835362e+01
3 1.9690750992824077e-01 8.4027350365370912e-01 3.2676598741321244e-01
4 -4.1823205578686712e-01 -4.8034612329946474e-01 -6.2465767147804363e-01
5 -8.1067146840659532e-01 -7.0419963313519196e-01 1.0662874339675656e-01
6 -1.5369327833513578e+01 1.5524058497083976e+01 2.0805079862911210e+01
7 2.5724194203247794e+00 -6.5060840392199450e+00 -2.5818209750744270e+01
8 5.4989014023099685e+00 -1.3233615378795388e+01 -1.9749310147567481e+01
9 6.7810825735410649e+00 2.9735670644350400e+00 2.9299979326310858e+01
10 1.5690354534134865e+00 -3.8317369465722124e+00 -4.6200627486826261e-02
11 -3.3949224827476737e-01 6.3351363413160511e-01 4.2844876717729496e-01
12 3.5635170964422114e-01 -1.4508136789019890e+00 3.4423369459456787e+00
13 3.1047049296276570e+00 -1.3699917700047379e+00 -1.9294387191193760e-01
14 -1.8808718796901713e+00 4.5935276633752392e-01 -3.4319894559470154e+00
15 5.0373263520628020e-01 3.2293151135885791e+00 1.4501551118828643e-01
16 9.3153064058538995e+00 -7.2444035690649828e+00 -2.8031955215690214e+01
17 -1.2854116750038774e+01 1.2711581809604329e+01 2.2641980278104416e+01
18 -4.3096955761758995e+00 -1.9223912022853014e+01 7.9000623254438963e+01
19 -3.6557250488749723e+01 -2.4008797712603496e+01 -4.6906379653253587e+01
20 4.0430244682537058e+01 4.3367408075615103e+01 -3.0568173216213165e+01
21 -2.2233648415360879e+01 -2.5175462230434459e+01 7.7556799814543822e+01
22 -3.2896290497889161e+01 -7.4008238647922955e+00 -5.6779521143055455e+01
23 5.4738206511131686e+01 3.2962897136082404e+01 -2.0302232663948129e+01
24 1.6836507718223405e+01 -6.8988891903011790e+01 4.0189734824880482e+01
25 -4.9788824311046007e+01 1.0298368296372720e+01 -4.2822722831087503e+01
26 3.2480024672491567e+01 5.8484108401966807e+01 2.1410689331760921e+00
27 1.0631780570743651e+01 -7.5812252190257794e+01 2.6785237094554518e+01
28 -5.1807337133621779e+01 2.4969152478376095e+01 -3.5819948334944876e+01
29 4.1532654602026298e+01 5.0825271587590592e+01 9.0234792187328665e+00
run_vdwl: 0
run_coul: 500.19044642625
run_stress: ! |2-
2.3604989230809835e+02 1.4654098331359799e+02 2.2211060476915455e+02 1.0054182443905275e+02 6.9714225885295079e+01 4.4599344081348935e+00
run_forces: ! |2
1 -1.3308487268524495e+01 -1.2185824531441567e+01 1.9343590241845714e+01
2 1.6077413879048358e+01 1.0367868880473193e+01 -2.0165204498083938e+01
3 1.9026493615992526e-01 8.5658752539425753e-01 3.3756345064885951e-01
4 -3.7921399949191409e-01 -4.6933012122361678e-01 -6.1790314917135880e-01
5 -8.0096977790548329e-01 -7.0707189032869788e-01 8.4086173801815892e-02
6 -1.5143911890982688e+01 1.5484750773444844e+01 1.9684931769895115e+01
7 2.5638285849488858e+00 -6.5422848917158873e+00 -2.4469677895615710e+01
8 5.6993157689000009e+00 -1.2393575506122033e+01 -1.7868260999403226e+01
9 6.3965150696189319e+00 2.0365071693021672e+00 2.7111223893466306e+01
10 1.6169529070496655e+00 -3.8464005946419157e+00 -3.7632042198883643e-02
11 -3.3809660610421788e-01 6.3439039336431247e-01 3.9328889092972236e-01
12 4.3581726869584925e-01 -1.4895899490254929e+00 3.2779939077188143e+00
13 3.0519057026678094e+00 -1.2989630095548408e+00 -1.9717469892332759e-01
14 -1.8667540927482460e+00 4.2452933274262333e-01 -3.2856530876346590e+00
15 4.4333553696083644e-01 3.2229389318591175e+00 1.6755312321422247e-01
16 9.0519454746723031e+00 -7.1950888487291431e+00 -2.7345564181439372e+01
17 -1.2645408138273741e+01 1.2763068658327089e+01 2.1923189600715833e+01
18 -4.3071215089134407e-01 -1.2434737255099568e+01 6.5968597609965130e+01
19 -3.1997661257421015e+01 -2.1741597800196157e+01 -4.0516171734011309e+01
20 3.1934955283265566e+01 3.4346976651245875e+01 -2.3748860193691414e+01
21 -1.9569089076089188e+01 -2.0202230904343903e+01 6.6599873776969034e+01
22 -2.8323683507373818e+01 -6.7981489254824652e+00 -4.8498092192918243e+01
23 4.7470589204665430e+01 2.7410741494122153e+01 -1.7587497408200463e+01
24 1.6108321976271881e+01 -6.0528861746332566e+01 3.5741155748572666e+01
25 -4.4474122172672985e+01 8.9118115293290980e+00 -3.8594057273878882e+01
26 2.7847861318215831e+01 5.1391946083629762e+01 2.3184209889531142e+00
27 9.8033887832114033e+00 -6.5878073982531987e+01 2.2063009078495845e+01
28 -4.4248759927765477e+01 2.1902253188351867e+01 -3.0187170333541843e+01
29 3.4834458171891903e+01 4.3957409345183478e+01 8.1044414335204280e+00
...