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_LongRangeEnergy.dat

    r45b45d rd93d2c  
    11level   electron_longrange      electron_shortrange     mixed_longrange mixed_shortrange        nuclei_longrange        nuclei_shortrange       total_longrange total_shortrange
    2 1       109.5725464     92.22603035     -28.30834514    -7.086304126    162.6925575     99.95178052     215.6484136     178.0052026
    3 2       28.06866179     99.63652457     -15.28747868    -14.20166454    88.64196382     174.0023742     86.13566826     245.2355697
    4 3       19.98115622     107.1708966     -9.539494425    -19.9924897     41.68391179     220.9604262     42.58607916     288.1463434
    5 4       11.89423105     115.2288677     -4.97725781     -24.55212157    17.89036462     244.7539734     19.83008004     310.878598
    6 5       2.55560913      124.4977011     -1.691802058    -27.84426577    5.088680314     257.5556577     4.260685327     326.3648273
    7 6       1.421085472e-14 127.0627898     -1.065814104e-14        -29.54924324    -4.618527782e-14        262.644338      -5.329070518e-14        330.6086413
     21       333.917727      155.3077689     -250.0017891    -189.0433893    166.8643059     134.4757626     0.7784545854    -88.30324707
     32       90.73561711     223.676718      -91.00245119    -257.811718     88.74830956     212.591752      -2.520975705    -79.35496597
     43       43.01111984     270.7480597     -42.9542695     -305.9481173    41.94530645     259.3947551     -0.952112703    -81.75341977
     54       18.58441657     294.566515      -18.30831643    -329.9840324    17.93308823     283.4069733     -0.09912805717  -81.9945765
     65       5.614531073     307.5230502     -5.452784327    -342.9401644    5.092858586     296.2472029     -0.1981789946   -82.11007563
     76       -2.273736754e-13        312.7992289     1.136868377e-13 -348.1417584    -1.278976924e-13        301.3400615     -1.278976924e-13        -82.14422629
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