Ignore:
Timestamp:
Feb 11, 2016, 8:03:36 AM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
cbd409
Parents:
45b45d
git-author:
Frederik Heber <heber@…> (02/08/16 15:47:17)
git-committer:
Frederik Heber <heber@…> (02/11/16 08:03:36)
Message:

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.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Energy.dat

    r45b45d rd93d2c  
    11level   energy_total    energy_nuclear_repulsion        energy_electron_coulomb energy_electron_exchange        energy_correlation      energy_overlap  energy_kinetic  energy_hcore
    2 1       -241.082295     80.6087734      195.689159      -39.38677329    0       30      241.2537987     -719.2472529
    3 2       -235.2606163    158.0468746     270.055141      -36.08957907    0       25      235.691593      -862.9646458
    4 3       -235.2680429    204.9927313     316.9984475     -36.08570306    0       25      235.702482      -956.8760007
    5 4       -235.2665144    228.711342      340.7594654     -36.0885165     0       25      235.7117985     -1004.360604
    6 5       -235.266338     241.371981      353.4305227     -36.0888774     0       25      235.7136882     -1029.693652
     21       -241.0820098    80.53681227     195.6156923     -39.37747668    0       30      241.2208711     -719.0779089
     32       -235.2606528    158.0373687     270.0442448     -36.08954339    0       25      235.6915203     -862.9442432
     43       -235.2680592    204.9886902     316.9934344     -36.08571343    0       25      235.7024982     -956.8669686
     54       -235.2665164    228.710053      340.757752      -36.08851748    0       25      235.7117792     -1004.357583
     65       -235.2663385    241.3715141     353.4298895     -36.08887714    0       25      235.7136865     -1029.692551
    776       -235.2663343    246.4308225     358.49334       -36.08884479    0       25      235.713895      -1039.815547
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