source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGForces.dat

Candidate_v1.6.1
Last change on this file was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago

FIX: Long-range forces were not added onto atom's forces.

  • this was with highest level forces obtained from fragmentation for the short-range interactions but not for the long-range interactions.
  • TESTS: added additional tests to Fragmentation AnalyseFragmentationResults to compare long-range forces written to tremolo file in the same way as is already done with short-range.
  • TESTFIX: Needed to re-calculate all Fragment result files, did for short-range and both long-range versions. Energies slightly changed and thus also derived values.
  • Property mode set to 100644
File size: 6.2 KB
Line 
1level forces
21 (0,( -0.02522757388; -1.196047059; 0.05426999046; )) (1,( -0.2081230177; -0.04315208445; 0.0001400589513; )) (2,( 0.08368603255; 0.4705618398; -0.01098817545; )) (3,( 0.03616074662; 0.2132864284; 0.3570816956; )) (4,( 0.1400454682; -1.405601292; -0.281055552; )) (5,( 0.05269594582; -0.2291236856; 0.2452616964; )) (6,( -0.02386481594; -1.199449571; 0.05497419617; )) (7,( -0.2080206983; -0.04029938524; 0.00109163972; )) (8,( 0.08448442123; 0.4699838577; -0.009929292729; )) (9,( 0.0368227119; 0.2128537282; 0.3579522528; )) (10,( 0.1406734057; -1.400690668; -0.2789229147; )) (11,( 0.0530157027; -0.2258608433; 0.2462517376; )) (12,( -0.02317304098; -1.200770146; 0.05538589009; )) (13,( -0.2088925949; -0.0338405523; 0.003394360216; )) (14,( 0.0848755425; 0.4697870595; -0.009376550888; )) (15,( 0.03706512434; 0.2126864088; 0.3584537289; )) (16,( 0.1416974687; -1.390342056; -0.2745460088; )) (17,( 0.0534774442; -0.2171365643; 0.2483821505; )) (18,( 1.351936724; -0.4643971417; 0.1440636596; )) (19,( 0.2347669912; 0.06399740971; 0.05433344229; ))
32 (0,( 0.1333347958; -0.8053647331; 0.0520051038; )) (1,( 0.1336513664; -0.4114402767; 0.005074051159; )) (2,( 0.09534624812; 0.5732196007; -0.162784676; )) (3,( 0.07135633363; 0.3341161588; 0.4346443668; )) (4,( 0.1994424049; -1.903185772; -0.09618026758; )) (5,( 0.1126326391; -0.4080621232; 0.07376826327; )) (6,( 0.1898320978; -0.7015791208; 0.04442748618; )) (7,( 0.1335722205; -0.4082724975; 0.006023972715; )) (8,( 0.1143622216; 0.5981638091; -0.2507185215; )) (9,( 0.08370925701; 0.3801432056; 0.4849738261; )) (10,( 0.2003023694; -1.897242189; -0.09306617032; )) (11,( 0.1131130087; -0.4046926491; 0.07450371779; )) (12,( 0.1905538647; -0.7035204941; 0.04520370549; )) (13,( -0.2236676257; -0.0972125947; 0.004770021703; )) (14,( 0.1145662685; 0.5980041941; -0.2477098037; )) (15,( 0.08405718926; 0.3794096938; 0.4843971594; )) (16,( 0.2188707699; -1.569197537; -0.139815589; )) (17,( 0.1057757558; -0.1564580628; 0.1293264738; )) (18,( -0.1075124155; -0.4749890832; 0.1392561326; )) (19,( 0.1555168099; -0.08658810935; 0.05394385167; ))
43 (0,( -0.006386864752; -0.9041060956; 0.05461607662; )) (1,( 0.02558901451; -0.384755712; 0.003566876219; )) (2,( 0.01917712646; 0.554750979; -0.09844978362; )) (3,( -0.003219614935; 0.2995993598; 0.3993106932; )) (4,( 0.139112587; -1.88514596; -0.1699785977; )) (5,( 0.0578399484; -0.4244492537; 0.1204778116; )) (6,( 0.02859944237; -0.9195010478; 0.03893801248; )) (7,( 0.03701533425; -0.4208673864; -0.00553443068; )) (8,( 0.03737156264; 0.5449208959; -0.07201793591; )) (9,( 0.0234483996; 0.2904537702; 0.3692995395; )) (10,( 0.07160244141; -1.945098344; -0.2281549586; )) (11,( 0.04052325209; -0.4951075441; 0.1373291695; )) (12,( 0.1683967929; -0.8230135621; 0.03708868411; )) (13,( -0.2133595913; -0.1370463479; -0.005371832593; )) (14,( 0.1135323085; 0.5630296105; -0.1332238178; )) (15,( 0.09811481983; 0.3240750461; 0.4040117919; )) (16,( 0.1501030256; -1.635812539; -0.2015209248; )) (17,( 0.08756230305; -0.231416308; 0.145573262; )) (18,( 0.3170398145; -0.4719227573; 0.1435685423; )) (19,( 0.1987521962; -0.05955763783; 0.0498698754; ))
54 (0,( -0.02251863581; -0.8857707784; 0.05404428968; )) (1,( 0.03957914011; -0.3945470722; 0.003927828981; )) (2,( 0.008771522054; 0.5645054093; -0.1235299323; )) (3,( -0.01469935367; 0.3125984662; 0.4139898215; )) (4,( 0.1487975133; -1.90168257; -0.1462133179; )) (5,( 0.06663043171; -0.4197953595; 0.1031183954; )) (6,( 0.03373563273; -0.8895819493; 0.03757797484; )) (7,( -0.02478234249; -0.4295110504; -0.0105035508; )) (8,( 0.03067385364; 0.553498595; -0.120428135; )) (9,( 0.01675520647; 0.307153312; 0.3973289216; )) (10,( 0.0634569648; -1.967484232; -0.1776257867; )) (11,( 0.03271961107; -0.4723864896; 0.0927077573; )) (12,( 0.2273984993; -0.7598638606; 0.0357566603; )) (13,( -0.2433004219; -0.1347374633; -0.01177839731; )) (14,( 0.1350531212; 0.5824523961; -0.2170164363; )) (15,( 0.1232326845; 0.3563644866; 0.4522361324; )) (16,( 0.148817255; -1.648118915; -0.1237789017; )) (17,( 0.08524316163; -0.1837284691; 0.08154358708; )) (18,( 0.2805616871; -0.4774861032; 0.1415926411; )) (19,( 0.134448322; -0.1144405701; 0.04820192387; ))
65 (0,( -0.01747670146; -0.9088940056; 0.05371827728; )) (1,( 0.01706250825; -0.3903182645; 0.004677917664; )) (2,( 0.008893871623; 0.5551586616; -0.09815361247; )) (3,( -0.01472758817; 0.2995799342; 0.3985194364; )) (4,( 0.1373849361; -1.898296106; -0.1749188362; )) (5,( 0.05566141603; -0.4328630915; 0.1238654241; )) (6,( 0.0412150551; -0.8783725712; 0.03819267134; )) (7,( 0.0160764926; -0.4243448428; -0.01016118616; )) (8,( 0.0360628067; 0.5590519634; -0.1256562344; )) (9,( 0.02233008722; 0.3127112929; 0.4005512319; )) (10,( 0.07066030281; -1.959198168; -0.1831139928; )) (11,( 0.04063569886; -0.4727675518; 0.09820151307; )) (12,( 0.1873083; -0.8226723816; 0.03254341271; )) (13,( -0.2225553577; -0.1425877441; -0.010962789; )) (14,( 0.1202597417; 0.5569858938; -0.1452491084; )) (15,( 0.1087011128; 0.3220977261; 0.4058352671; )) (16,( 0.1484475395; -1.651919812; -0.1661135025; )) (17,( 0.08892229632; -0.2161537586; 0.1117620591; )) (18,( 0.3120647103; -0.4737333971; 0.142800241; )) (19,( 0.1704527401; -0.08988294014; 0.04771920625; ))
76 (0,( -0.02610566696; -0.8980948478; 0.05377422001; )) (1,( 0.01851038213; -0.3930795323; 0.005385980528; )) (2,( 0.003046474543; 0.5607863512; -0.113950829; )) (3,( -0.02057750519; 0.3069771489; 0.4080822121; )) (4,( 0.1374907485; -1.900247188; -0.184693235; )) (5,( 0.05617376123; -0.4412543513; 0.1315910409; )) (6,( 0.04483006298; -0.8710121279; 0.03866180683; )) (7,( 0.02416492573; -0.4263983517; -0.009707693689; )) (8,( 0.03909764449; 0.5626408359; -0.1354323223; )) (9,( 0.0252961302; 0.3172557705; 0.4068819575; )) (10,( 0.07915364111; -1.959977125; -0.1906130397; )) (11,( 0.0488797549; -0.4787956447; 0.1039083185; )) (12,( 0.2105349101; -0.8171992976; 0.03219755789; )) (13,( -0.2519753419; -0.1385493126; -0.01487297407; )) (14,( 0.1297563365; 0.5563868007; -0.152430105; )) (15,( 0.1186028728; 0.3231582869; 0.4097078512; )) (16,( 0.1399266916; -1.653397331; -0.1158539561; )) (17,( 0.07958576999; -0.1817328759; 0.07068685886; )) (18,( 0.2908235168; -0.4768996781; 0.1419546711; )) (19,( 0.1245316475; -0.1231632754; 0.04683503622; ))
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