source: tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat@ e2925fd

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since e2925fd was e2925fd, checked in by Frederik Heber <heber@…>, 12 years ago

Split long-range calculations into two parts to overcome E-N-potential problems.

The general problem is that smeared-out nuclei charges cannot interact with
electron charge densities as they always overlap, hence we always make a large
error. The idea then is - as the potential energy is symmetric both
densities - to flip from N-E to E-N, i.\,e. to take the electron potential and
evaluate at nuclei positions instead of smeared-out nuclei charges with
eletronic charge distribution. However, then we need to make two calculations
for the four contributions: E-E, E-N and N-N, N-E (=E-N).

  • new enums SampleParticles_t eventually tells InterfaceVMGJob whether to sample the nuclei charges onto the grid or not.
  • TreatGrid_t tells InterfaceVMGJob whether to actually add the electronic charge onto the grid (this was added but is actually not required anymore).
  • FragmentationAutomationAction::performCall() now creates twice as many long-range jobs. This requires two variables in VMGData for storing integrated long-range energy: electron_long, nuclei_long, as both calculations are combined into a single VMGData instance per fragment.
  • Summation of long-range contributions is split into three instead of formerly two parts: electron (E-E), nuclei (N-N), and mixed (E-N). This allows to easierly check their cancellation. This needs new member in fusion map and name in printKeyNames.
  • naturally, the enums have to be passed a long way: VMGFragmentController, VMGJob, VMGData.
  • VMGData now has serialization version 1 due to new entry.
  • we enhanced documentation in FragmentationLongRangeResults::operator()() of how and what is summed per level.
  • FIX: InterfaceVMGJob::ImportRightHandSide() subtracted grid instead of adding it. Now, we set correct sign of electron charge distribution in MPQC.
  • TESTFIX: Regression test AnalyseFragmentResults now has short- and long-range part. Long-range part is only diff'ed when the compiled code has the capabilities.
  • Property mode set to 100644
File size: 38.6 KB
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2018
2119 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 3.1806771755218506 3.1761989999999969 0 0.36146688461303711 0.36002299999999821 0 22 -79.196426798510998 42.359481339395323 80.105183292241932 -12.469582527396087 0 9.0000000000000284 39.652943304126744 -134.24869775550087 30 0 -11.212092930734164 -11.211518022775222 -1.0239321309773921 -0.83997526064007233 -0.60190664395434101 -0.60183177332472193 -0.49758592421891651 -0.48570270626073203 -0.48560828817445445 0.2381189781850736 0.30456743738889763 0.31565948626268164 0.31568838543587752 0.3324887991964765 0.33254828735772862 0.40084903046355219 0.7334604971885903 0.76862450687034634 0.76868673466782467 0.85267192419558413 0.85273212927009989 0.95393350170943236 1.2042563316123702 1.2107270717660414 1.2108818493073554 1.2603568940322385 1.2695979165603952 1.2697774473413757 1.313561464831102 1.6986219677455021 8 0 3 0 -0.0025860328215734363 0.0019741683966343349 1.0600134301425891e-13 3 0 0.0026585616581034088 -0.0012921431434556041 1.190910514379662e-13 3 0 0.004642138653875999 0.00037601025864875126 -0.0052561715540035969 3 0 0.0046421386538785109 0.00037601025865630078 0.0052561715540087039 3 0 -0.0046363242367882529 -0.0006974354332482946 -0.0054872947595483446 3 0 -0.0046363242367880309 -0.0006974354332587307 0.0054872947595401289 3 0 0.00060996402376467529 0.0069741096792081958 1.965371431026351e-15 3 0 -0.00069412169333782359 -0.0070132845828154711 1.8496406347744541e-16
2220
2321 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 3.2454137802124023 3.2402030000000011 0 0.37040185928344727 0.36802400000000546 0 23 -118.21433369429106 83.024245865513748 139.33499824432351 -18.373921364814116 0 13.000000000000147 59.203094071993988 -220.30292229165099 43 0 -11.217744863183263 -11.20922126344313 -11.209179498992118 -1.0603180698719266 -0.92631765328926874 -0.79987616369898529 -0.63186691663444161 -0.59861890815296648 -0.5489988014847198 -0.53199983630099834 -0.47239384363376402 -0.46990364714834904 -0.46231189535787981 0.23005500572950247 0.29199651304883256 0.29495478014788556 0.29671119568105292 0.31690843644563155 0.33883234108101307 0.35302075665283589 0.35539062621716111 0.38595597236678642 0.42952467225592 0.74731817999134786 0.74906709308904074 0.78095675725639402 0.78109718439461484 0.7994769340564275 0.94653464447978575 0.98903261594772207 0.99189328360042706 1.0301858650786375 1.1920744144046675 1.1937237751639684 1.2357342301581862 1.2368286317283528 1.2614124750937823 1.2630513285072447 1.2797628682370517 1.2980310876308734 1.3330756714368643 1.6780458947050596 1.8176068611619289 11 0 3 0 0.0017707229554630999 0.0084949398846315693 1.5028741598884631e-13 3 0 -1.8722982531776521e-05 -0.0072611698323186147 1.8002466929888154e-13 3 0 0.0039384221827192256 0.0004752458326096054 -0.0047092293071440139 3 0 0.0039384221827173382 0.00047524583260338815 0.0047092293071151481 3 0 8.4230054215374159e-07 0.001570503364016318 -0.0057442317799192288 3 0 8.4230054076631517e-07 0.0015705033640212029 0.0057442317799427656 3 0 -0.0018705485013112977 0.0085335649189366425 1.0915947548768074e-13 3 0 -0.0039339308705748088 0.00047238698805029955 -0.0047092014716385577 3 0 -0.0039339308705736431 0.00047238698805163182 0.0047092014716589858 3 0 0.00046041141640396077 -0.0073813966865241554 2.5455602278923138e-16 3 0 -0.00035253011271274559 -0.0074222106527828124 8.9438312668857765e-16
2422
2523 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 15.011125087738037 15.004936999999998 0 1.3870360851287842 1.3840859999999964 0 24 -118.2143329261306 83.005328688664378 139.31598736359248 -18.373017899915414 0 13.000000000000142 59.20137035528073 -220.28268589451744 43 0 -11.217713878681844 -11.209398084928578 -11.209339013081076 -1.0601574509640235 -0.92616050051593257 -0.79992044219131997 -0.63178252510220512 -0.59853217331874042 -0.54904378105080198 -0.53166014895790925 -0.47236489043584257 -0.46998042973477 -0.46229277822174297 0.2300226301748344 0.29201429665667111 0.29500301522292111 0.29659650656971409 0.31690460533053211 0.33882102626095789 0.35292321602157434 0.35512737446249382 0.38576694705726811 0.42946806170013263 0.74758818789501669 0.7492597940655864 0.78093918969916443 0.78096450216594848 0.79965531377945109 0.94615616620236975 0.98880558995621126 0.99173151736903087 1.0301409710801008 1.1919809824694565 1.1936971315995377 1.235721212555404 1.2364834296255311 1.2607282831872519 1.2631117455789291 1.2792883769861503 1.2981418078344789 1.3330320076802851 1.677795514896804 1.8175431562485638 11 0 3 0 0.001770938463538041 -0.0079199247053209909 1.5441012347434058e-13 3 0 0.0039498686458457888 -0.00080378000401792882 -0.0049396571905102604 3 0 0.0039498686458447341 -0.00080378000402592242 0.004939657190587976 3 0 -0.0003768508858553103 0.0080873855834544539 2.0899913513356801e-13 3 0 -0.0014466211715866706 -0.008111995654135562 1.6243238220471073e-13 3 0 -9.3112169466737327e-06 -0.0018854393658713775 -0.0055165328420057058 3 0 -9.3112169473226548e-06 -0.0018854393658569446 0.0055165328420119231 3 0 -0.0039372849365802987 -0.00081230231083306847 -0.0049360854997275716 3 0 -0.0039372849365740814 -0.00081230231084084004 0.004936085499719578 3 0 0.00037504758537654226 0.0074935097768655812 1.9035430456287367e-15 3 0 -0.00032905897580315369 0.0074540683615609282 1.4018205780984913e-15
2624
2725 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 14.460906982421875 14.456904000000002 0 1.3563709259033203 1.3560860000000048 0 25 -118.21434431745612 83.009210248867078 139.31999865573619 -18.373477607292305 0 13.000000000000144 59.202179412309029 -220.28721721969157 43 0 -11.217806942813464 -11.20927792881284 -11.209219166738347 -1.0601574571178958 -0.92629442010464658 -0.79988614261252489 -0.63178927576250821 -0.59852540141688326 -0.54898079429691571 -0.53202387766560222 -0.47233609157159523 -0.46993768171453537 -0.46228160010078034 0.23004017013940373 0.29204557706353701 0.29498539442677413 0.29667853711038905 0.31688257976677642 0.33880672643933263 0.35296536427231795 0.35535824690348244 0.3858376874535896 0.42940336398992046 0.74748937884577771 0.74895634016370227 0.78084824190750091 0.78119545910034383 0.79947665306808458 0.94619384531899842 0.98880083017324738 0.99180140909323766 1.0301556140837873 1.1919456789163665 1.1937931537321993 1.2356667209265633 1.2368094272112007 1.2614123070221892 1.2630208531706362 1.2797309100348655 1.2980030014182793 1.3329256713310482 1.67769685346925 1.8174965443383888 11 0 3 0 0.001445750498851428 0.0087134311730819869 1.6410787105069743e-13 3 0 0.00037690686538027198 -0.0074210738862074965 1.4519123802203439e-13 3 0 0.0039362141707424692 0.00048652148008132556 -0.0047056651379207004 3 0 0.0039362141707419696 0.00048652148007377605 0.0047056651379300263 3 0 9.2840303083600303e-06 0.0015619453468489475 -0.0057437228637633453 3 0 9.2840303087314034e-06 0.001561945346836513 0.0057437228637651216 3 0 -0.0017700144435668363 0.0085214341048084341 1.5816891215328606e-13 3 0 -0.0039488255573714715 0.00047797257771042823 -0.0047092454017749752 3 0 -0.0039488255573715825 0.0004779725777033228 0.0047092454017709784 3 0 0.00032505325801457374 -0.0074136071003174653 1.2460335955438971e-15 3 0 -0.00037104146498734281 -0.0074530630998623781 8.4212734624540373e-16
2826
2927 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 14.476128101348877 14.468903999999995 0 1.3895859718322754 1.3880869999999987 0 26 -118.21432233426225 83.020363942543639 139.33098655926025 -18.373461677187997 0 13.000000000000123 59.202285049623185 -220.29839062906046 43 0 -11.217651778748762 -11.209341511274737 -11.209299288540075 -1.0603180642435133 -0.92618375533620811 -0.7999104621155636 -0.63186014324916639 -0.59862563667561131 -0.54906177453453087 -0.53163609219085595 -0.47242272391306128 -0.46994643899365379 -0.46232304845438366 0.23003746490154928 0.29196533051871715 0.29497243925975414 0.2966291977547087 0.3169303931424487 0.3388464908767243 0.35297858410318289 0.35515974225682401 0.38588520931460751 0.42958944977793484 0.74741682835598933 0.74937186275168577 0.78086486564367819 0.78104782332965861 0.79965559197605884 0.94649711860286234 0.98903752344827667 0.99182333253067378 1.0301708957537687 1.1921105786308064 1.1936281003113076 1.2357889564355462 1.2365019984419829 1.2607284463834465 1.2631420267850144 1.2793204262599078 1.2981696766555566 1.3331817838897104 1.6781451803201777 1.817653573792549 11 0 3 0 0.0018714903292376128 -0.007932089519454455 1.5671372860619213e-13 3 0 0.003934988527015626 -0.0007981924625570791 -0.0049396128371879122 3 0 0.0039349885270126284 -0.0007981924625506398 0.0049396128371737014 3 0 1.8722650435676173e-05 0.0079275640647937795 1.9055643845105572e-13 3 0 -0.0017716449953200097 -0.0078934579472142996 1.1723680022436424e-13 3 0 -8.4286268904447821e-07 -0.0018940174819184197 -0.0055170481496089607 3 0 -8.4286269042895695e-07 -0.0018940174819046529 0.0055170481496520374 3 0 -0.0039394779487932352 -0.00080105338796587766 -0.0049396400843590982 3 0 -0.0039394779487926246 -0.00080105338795033454 0.0049396400844070598 3 0 -0.00046441983639988749 0.0074218481028704986 -1.9388115299463639e-16 3 0 0.00035651642253275995 0.0074626619647273351 9.5247116668792653e-16
3028
3129 0 0 0 37.794519771578464 37.794519771578464 37.794519771578464 6 0 0 0 -0 0 -0 0 -0 0 0 0 0 0 0 14.61100697517395 14.604912999999996 0 1.3743970394134521 1.3720859999999959 0 27 -157.23172940549773 131.57693428617586 206.46678330595401 -24.278362822986033 0 17.000000000000103 78.753198443326227 -314.25174053063768 56 0 -11.215405202403707 -11.214821217815105 -11.208354840261833 -11.208172051382538 -1.0780163016418807 -0.98345960768077823 -0.85830010312636984 -0.79004466541567708 -0.64710386801208053 -0.58665371182720516 -0.57083539626517399 -0.57064220490225981 -0.51121940287033041 -0.49499948504724872 -0.46542042600459704 -0.46530811330674865 -0.4413651639036647 0.2283906641139635 0.26013581198049668 0.27669658790646512 0.29072690045019006 0.31758604333884921 0.33614776269622709 0.33942323985256667 0.34006729967110239 0.35411744200265355 0.35814715824151566 0.41503477068122119 0.41680031964026271 0.43021163334244961 0.72626213336715695 0.748993306379239 0.77582397069035869 0.78412138045388602 0.79241185855430929 0.87234119681879585 0.88718016934218824 0.94875699805263947 0.96857095635307344 1.0381073314992229 1.0714926099445985 1.1362581637854678 1.1805322158006308 1.1886776744764203 1.2289563127631984 1.2477455315836226 1.2507151907526921 1.2672094567592893 1.2731643981401917 1.2789955008539511 1.2845516268740338 1.2969304191223459 1.4420957616341732 1.650124340593957 1.720059243946833 1.9350647313544953 14 0 3 0 0.0027616498808691325 0.0089633004546441075 1.8182462333205158e-13 3 0 0.0046645329988541651 -0.014100279988534359 2.0936203488182815e-13 3 0 0.0040441892315868921 0.00056482214819197907 -0.0047723896303550895 3 0 0.0040441892315848937 0.00056482214821729215 0.0047723896303963897 3 0 -0.00061315867735539653 0.0014316558496085818 -0.0052549068185494541 3 0 -0.00061315867735589613 0.0014316558496187959 0.0052549068185552272 3 0 -0.005101732521971547 0.01495281661618697 1.9092137479842834e-13 3 0 -0.0024423444280907702 -0.0085882028582565662 1.3937759255867189e-13 3 0 0.0006054942265189267 -0.0017451157163230757 -0.0050266284224735891 3 0 0.00060549422652275697 -0.0017451157163503872 0.0050266284225299884 3 0 -0.0040421654999736045 -0.00090207763698124666 -0.0049994624488118866 3 0 -0.0040421654999774348 -0.00090207763698657573 0.0049994624487927908 3 0 0.00071061009757178439 -0.0075405421585696963 8.9208995021598447e-16 3 0 -0.00058143458706760853 0.0076143386472695695 -7.8767246045258685e-16
3230
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3432
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