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

  • TabularUnified tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGEnergy.dat

    r45b45d rd93d2c  
    1 level   sampled_potential       both_sampled_potential  nuclei_long     electron_long
    2 2       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 199.2730491      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -40824.85203   159.8007097     -14.20166454
    3 3       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 214.3417932      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -40986.32168   200.9679365     -19.9924897
    4 4       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 230.4577354      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -40962.25463   220.2018518     -24.55212157
    5 5       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 248.9954022      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -40952.86902   229.7113919     -27.84426577
    6 6       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 254.1255795      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -40980.51839   233.0950948     -29.54924324
     1level   nuclei_long     electron_long
     21       -54.5676267     -189.0433893
     32       -45.219966      -257.811718
     43       -46.55336219    -305.9481173
     54       -46.57705908    -329.9840324
     65       -46.69296144    -342.9401644
     76       -46.80169683    -348.1417584
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