source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat@ 16c6f7

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 16c6f7 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: 4.2 KB
Line 
1index level keyset energy_total_value energy_nuclear_repulsion_value energy_electron_coulomb_value energy_electron_exchange_value energy_correlation_value energy_overlap_value energy_kinetic_value energy_hcore_value energy_total_contribution energy_nuclear_repulsion_contribution energy_electron_coulomb_contribution energy_electron_exchange_contribution energy_correlation_contribution energy_overlap_contribution energy_kinetic_contribution energy_hcore_contribution
20 1 {0} -40.18036147 13.42971622 32.60967232 -6.563806026 0 5 40.20664348 -119.8625875 -40.18036147 13.42971622 32.60967232 -6.563806026 0 5 40.20664348 -119.8625875
31 1 {1} -40.18031854 13.41845579 32.59818007 -6.562351265 0 5 40.2014886 -119.8360917 -40.18031854 13.41845579 32.59818007 -6.562351265 0 5 40.2014886 -119.8360917
42 1 {6} -40.1803312 13.42201289 32.60180853 -6.562810804 0 5 40.20311818 -119.84446 -40.1803312 13.42201289 32.60180853 -6.562810804 0 5 40.20311818 -119.84446
53 1 {7} -40.1803185 13.41845588 32.59818016 -6.562351255 0 5 40.20148857 -119.8360919 -40.1803185 13.41845588 32.59818016 -6.562351255 0 5 40.20148857 -119.8360919
64 1 {12} -40.18033128 13.42201282 32.60180845 -6.562810823 0 5 40.20311822 -119.8444599 -40.18033128 13.42201282 32.60180845 -6.562810823 0 5 40.20311822 -119.8444599
75 1 {13} -40.18034886 13.42615865 32.6060428 -6.563346511 0 5 40.20501406 -119.8542179 -40.18034886 13.42615865 32.6060428 -6.563346511 0 5 40.20501406 -119.8542179
86 2 {0,1} -79.19640279 42.35109692 80.09647473 -12.46864839 0 9 79.30258465 -268.4779107 1.164277229 15.5029249 14.88862235 0.6575089061 0 -1 -1.105547428 -28.7792315
97 2 {1,6} -79.19637998 42.34199091 80.08701909 -12.4676461 0 9 79.29903377 -268.4567776 1.164269756 15.50152222 14.88703049 0.6575159644 0 -1 -1.105573013 -28.7762259
108 2 {6,7} -79.19638664 42.33213074 80.07723522 -12.46727851 0 9 79.29749686 -268.435971 1.164263056 15.49166196 14.87724653 0.6578835487 0 -1 -1.107109895 -28.75541909
119 2 {7,12} -79.19638001 42.34199092 80.08701908 -12.46764611 0 9 79.29903379 -268.4567777 1.16426976 15.50152222 14.88703047 0.657515964 0 -1 -1.105573005 -28.77622588
1210 2 {12,13} -79.1964029 42.35109657 80.0964739 -12.46864842 0 9 79.30258479 -268.4779097 1.164277234 15.50292509 14.88862265 0.6575089113 0 -1 -1.10554749 -28.77923193
1311 3 {0,1,6} -118.2143125 83.0151873 139.3254527 -18.37298898 0 13 118.402889 -440.5848526 -0.001848311344 11.74055527 11.74013899 0.0009542407037 0 2.664535259e-14 0.002759202017 -23.48625601
1412 3 {1,6,7} -118.2142903 82.98721442 139.2969018 -18.37115307 0 13 118.3961422 -440.5233956 -0.001854899024 11.73510567 11.73445601 0.0009607423546 0 6.128431096e-14 0.002729742771 -23.47510706
1513 3 {6,7,12} -118.2143019 82.99109529 139.3009114 -18.37161285 0 13 118.3977606 -440.5324564 -0.001853739315 11.73542951 11.7348373 0.0009605172578 0 4.796163466e-14 0.002718553693 -23.47579963
1614 3 {7,12,13} -118.2143011 83.01130572 139.3214419 -18.37252926 0 13 118.4012708 -440.5757902 -0.001849456695 11.74023105 11.73975734 0.000954453969 0 6.572520306e-14 0.002770452113 -23.48556275
1715 4 {0,1,6,7} -157.2317086 131.5675554 206.4568128 -24.27743065 0 17 157.5030928 -628.481739 0.0005143010216 7.907144634 7.921477377 -0.0009347001864 0 2.042810365e-14 0.003095372748 -15.83026838
1816 4 {1,6,7,12} -157.2316913 131.5532525 206.4419407 -24.27642206 0 17 157.4994962 -628.4499587 0.0005142317274 7.907073501 7.92136274 -0.0009346468824 0 -4.796163466e-14 0.003090212616 -15.83007757
1917 4 {6,7,12,13} -157.2317087 131.5675548 206.4568117 -24.27743069 0 17 157.503093 -628.4817375 0.0005143005135 7.907144667 7.921477476 -0.0009346968042 0 1.065814104e-14 0.003095358298 -15.8302685
2018 5 {0,1,6,7,12} -196.2490206 186.4643515 279.9379705 -30.18287957 0 21 196.607401 -829.0758639 8.901068766e-05 6.330757958 6.336118709 -0.0001799387414 0 1.305622277e-13 0.0009541740439 -12.66756189
2119 5 {1,6,7,12,13} -196.2490092 186.4604151 279.9338598 -30.18241962 0 21 196.6057817 -829.0666463 8.890757371e-05 6.330703195 6.33601879 -0.0001797253492 0 -5.151434834e-14 0.0009531767263 -12.66740653
2220 6 {0,1,6,7,12,13} -235.2663343 246.4308225 358.49334 -36.08884479 0 25 235.713895 -1039.815547 4.170108639e-06 5.059308401 5.06345045 3.235593111e-05 0 -2.273736754e-13 0.0002084840832 -10.12299552
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