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 45b45d was d29b31, checked in by Frederik Heber <heber@…>, 11 years ago |
|
Longrange energy is now also calculated for level 1.
- level 1 sum is incorrect within a molecule but correct between molecules.
- TESTFIX: both analysing long range results required new
..LongRangeResults.dat as level 1 full_potential is missing for new
summation.
- TESTFIX: note that only change in O/PBC's .._LongRangeEnergy.dat is
additional line for level 1. All other values are exactly the same as must be
expected. (and .._Times.dat required replacement, too)
|
-
Property mode
set to
100644
|
|
File size:
763 bytes
|
| Line | |
|---|
| 1 | level electron_longrange electron_shortrange mixed_longrange mixed_shortrange nuclei_longrange nuclei_shortrange total_longrange total_shortrange
|
|---|
| 2 | 1 212.671318 118.1516779 -152.0727576 -129.3670455 91.37384208 71.17947195 -0.1003552059 -69.40294126
|
|---|
| 3 | 2 43.48108774 164.7172068 -42.83092933 -180.0753376 42.23805004 120.315264 0.05727911151 -75.11820443
|
|---|
| 4 | 3 15.48947992 192.179765 -14.95016983 -207.9378282 14.34846394 148.2048501 -0.06239581142 -75.49104123
|
|---|
| 5 | 4 5.048412645 202.056709 -4.713682227 -217.7146657 4.413711832 158.1396022 0.03476002223 -75.23302026
|
|---|
| 6 | 5 1.243649324 205.8559821 -1.036332297 -221.4570609 0.7425886572 161.8107254 -0.08642661234 -75.24741427
|
|---|
| 7 | 6 -2.842170943e-14 206.7820896 0 -222.2653982 -2.131628207e-14 162.553314 -4.97379915e-14 -75.19539279
|
|---|
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