| 28 | |
| 29 | template<> |
| 30 | void BoostDataContainer<ExamplePrediction>::setup() |
| 31 | { |
| 32 | ExamplePrediction* e = nullptr; |
| 33 | |
| 34 | examples.push_back(ExamplePrediction("H2O_RPBE-D3")); |
| 35 | e = &(examples.back()); |
| 36 | e->energy = -2.7564547347815904E+04; |
| 37 | e->forces.push_back(nnp::Vec3D( -2.8966030062366754E-02, 2.7209599774412423E-03, 3.9737021445979048E-03)); |
| 38 | e->forces.push_back(nnp::Vec3D( 7.9877423752479741E-03, 3.3297604748884998E-03, -1.0163833042173850E-02)); |
| 39 | e->forces.push_back(nnp::Vec3D( 1.1806902826331738E-02, -9.4962509650420874E-03, 6.6334365831265344E-03)); |
| 40 | e->forces.push_back(nnp::Vec3D( 1.5811460277845243E-03, 1.5010841412183408E-03, -1.9125345585991289E-02)); |
| 41 | e->forces.push_back(nnp::Vec3D( -5.5904666061025688E-03, 8.9440761861618728E-03, -2.2307010253202861E-03)); |
| 42 | e->forces.push_back(nnp::Vec3D( 3.0173737498853648E-04, -1.0125957462634337E-02, 1.3857355934526888E-02)); |
| 43 | e->forces.push_back(nnp::Vec3D( -7.8096712558967877E-04, -1.6708813976931509E-03, -4.6967806593604996E-03)); |
| 44 | e->forces.push_back(nnp::Vec3D( 2.2427460962975566E-03, -5.0824240654465643E-03, 2.8314700994836470E-03)); |
| 45 | e->forces.push_back(nnp::Vec3D( 1.4370209345337737E-03, 6.0023390484798614E-03, 6.1252679756137313E-04)); |
| 46 | e->forces.push_back(nnp::Vec3D( -2.3470427905371407E-03, -3.6377522521246264E-02, -2.5116071793401799E-02)); |
| 47 | e->forces.push_back(nnp::Vec3D( -5.4041601211747463E-03, 2.6031776120279834E-02, 1.3699383192364398E-02)); |
| 48 | e->forces.push_back(nnp::Vec3D( 2.2318059210811127E-02, 1.1576413172309447E-02, 1.1881649814830980E-02)); |
| 49 | e->forces.push_back(nnp::Vec3D( -3.7211047627944138E-03, -3.0535038018364696E-02, -6.9418304222511381E-03)); |
| 50 | e->forces.push_back(nnp::Vec3D( -1.3953553121442766E-03, 3.0014416067258683E-02, 2.7480041531564594E-03)); |
| 51 | e->forces.push_back(nnp::Vec3D( -1.0411398826098380E-03, 2.7882151104234788E-04, 4.4191031441445693E-03)); |
| 52 | e->forces.push_back(nnp::Vec3D( -3.3665987871872539E-03, -6.8577288740309704E-03, -2.8876784186482082E-02)); |
| 53 | e->forces.push_back(nnp::Vec3D( -3.9991664005394507E-03, 2.4098585882656939E-03, 1.9900867578244705E-02)); |
| 54 | e->forces.push_back(nnp::Vec3D( 9.5984017107607154E-03, 3.9723373179982435E-03, 1.6757485584924729E-02)); |
| 55 | e->forces.push_back(nnp::Vec3D( 3.2219750123846966E-02, -2.5232964368515010E-02, 1.1869876000272327E-02)); |
| 56 | e->forces.push_back(nnp::Vec3D( -3.2139503170264018E-02, 1.5163248721495982E-02, -5.8178449476993487E-03)); |
| 57 | e->forces.push_back(nnp::Vec3D( 2.4854739876094311E-03, 1.2171976609879748E-02, -1.3594761635027736E-02)); |
| 58 | e->forces.push_back(nnp::Vec3D( -2.4366984114817341E-02, 4.0565735907979964E-03, -1.8630608770253708E-02)); |
| 59 | e->forces.push_back(nnp::Vec3D( 3.2145429403138272E-03, -4.6021390788914453E-03, 1.6444433411725641E-02)); |
| 60 | e->forces.push_back(nnp::Vec3D( 1.7672749227715126E-02, -5.4774642137957862E-03, 6.2134679695512538E-03)); |
| 61 | e->forces.push_back(nnp::Vec3D( -8.5670070269519803E-03, -1.6322015049421015E-02, 1.5305810533427144E-02)); |
| 62 | e->forces.push_back(nnp::Vec3D( 1.5623918606992360E-02, 1.2907452028740343E-02, -8.9209921928810401E-03)); |
| 63 | e->forces.push_back(nnp::Vec3D( 2.5244839795231819E-03, 2.4442415972083594E-03, -1.0719182793553324E-02)); |
| 64 | e->forces.push_back(nnp::Vec3D( -2.2891817600688102E-02, 2.5787240147435258E-02, 3.8524086274509504E-02)); |
| 65 | e->forces.push_back(nnp::Vec3D( 1.9217837385631605E-02, 3.2269207224853561E-03, -2.2793479210423406E-02)); |
| 66 | e->forces.push_back(nnp::Vec3D( -1.1030583846457984E-03, -3.1710952401599594E-02, -1.1400678629961180E-02)); |
| 67 | e->forces.push_back(nnp::Vec3D( -1.9716380198621618E-02, -2.8374406181889433E-03, 1.1055440948111410E-02)); |
| 68 | e->forces.push_back(nnp::Vec3D( -5.6175370688723606E-03, 4.3597476714221763E-03, 9.1269257814505008E-03)); |
| 69 | e->forces.push_back(nnp::Vec3D( 2.3360267204542068E-02, -3.0934051191527784E-03, -1.8122620227859890E-02)); |
| 70 | e->forces.push_back(nnp::Vec3D( 1.2679921090770185E-02, 1.5581390888057332E-03, -2.7633020507912508E-02)); |
| 71 | e->forces.push_back(nnp::Vec3D( -6.2061581015624189E-03, -8.0051696813360895E-03, -9.6006017186329694E-03)); |
| 72 | e->forces.push_back(nnp::Vec3D( -6.5091617379989348E-03, 4.6328213267968158E-03, 3.6544684670864865E-02)); |
| 73 | e->forces.push_back(nnp::Vec3D( -3.4555309289341350E-03, -1.6583912379098047E-02, 2.4679525126150455E-02)); |
| 74 | e->forces.push_back(nnp::Vec3D( -1.7677000842540444E-03, -6.1042096360707551E-04, -5.6590389500863238E-03)); |
| 75 | e->forces.push_back(nnp::Vec3D( 6.0034635891685270E-03, 1.9380785153974397E-02, -1.1277765663547379E-02)); |
| 76 | e->forces.push_back(nnp::Vec3D( -6.7148057925522063E-04, 3.0152567310153373E-03, -2.4082803307522847E-02)); |
| 77 | e->forces.push_back(nnp::Vec3D( 3.5386176797931003E-03, 7.6533010428282726E-03, 1.1232739799243793E-02)); |
| 78 | e->forces.push_back(nnp::Vec3D( 2.6682342751926953E-03, -8.4385940568728647E-03, 6.2721569092616192E-03)); |
| 79 | e->forces.push_back(nnp::Vec3D( -2.7681629775160848E-03, 3.1378320682778488E-02, -3.6782644500318117E-02)); |
| 80 | e->forces.push_back(nnp::Vec3D( 5.7198933874009891E-03, -3.4183493487981095E-02, 8.6111398733362560E-03)); |
| 81 | e->forces.push_back(nnp::Vec3D( 3.7422675183335146E-03, -1.3246518934634795E-03, 2.4902561884752764E-02)); |
| 82 | e->forces.push_back(nnp::Vec3D( 1.1165308825245017E-02, 7.6696438749757484E-03, -6.0811050467589535E-02)); |
| 83 | e->forces.push_back(nnp::Vec3D( 7.0506325792730985E-03, -1.7059873339893169E-02, 1.8589313080370200E-02)); |
| 84 | e->forces.push_back(nnp::Vec3D( -1.4680373323693797E-02, 1.2473915385042189E-02, 4.0820406744700888E-02)); |
| 85 | e->forces.push_back(nnp::Vec3D( -2.2135890029494718E-02, -2.7171684714111161E-02, -8.5594001968856744E-03)); |
| 86 | e->forces.push_back(nnp::Vec3D( 1.2537824032253534E-03, -1.9989086221817013E-03, -6.4080875630334730E-03)); |
| 87 | e->forces.push_back(nnp::Vec3D( 1.8794114475506361E-02, 3.5240983887509583E-02, 5.8335014065085773E-03)); |
nothing calls this directly
no test coverage detected