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 e2925fd, checked in by Frederik Heber <heber@…>, 12 years ago |
|
Split long-range calculations into two parts to overcome E-N-potential problems.
The general problem is that smeared-out nuclei charges cannot interact with
electron charge densities as they always overlap, hence we always make a large
error. The idea then is - as the potential energy is symmetric both
densities - to flip from N-E to E-N, i.\,e. to take the electron potential and
evaluate at nuclei positions instead of smeared-out nuclei charges with
eletronic charge distribution. However, then we need to make two calculations
for the four contributions: E-E, E-N and N-N, N-E (=E-N).
- new enums SampleParticles_t eventually tells InterfaceVMGJob whether to
sample the nuclei charges onto the grid or not.
- TreatGrid_t tells InterfaceVMGJob whether to actually add the electronic
charge onto the grid (this was added but is actually not required anymore).
- FragmentationAutomationAction::performCall() now creates twice as many
long-range jobs. This requires two variables in VMGData for storing
integrated long-range energy: electron_long, nuclei_long, as both
calculations are combined into a single VMGData instance per fragment.
- Summation of long-range contributions is split into three instead of formerly
two parts: electron (E-E), nuclei (N-N), and mixed (E-N). This allows to
easierly check their cancellation. This needs new member in fusion map
and name in printKeyNames.
- naturally, the enums have to be passed a long way: VMGFragmentController,
VMGJob, VMGData.
- VMGData now has serialization version 1 due to new entry.
- we enhanced documentation in FragmentationLongRangeResults::operator()() of
how and what is summed per level.
- FIX: InterfaceVMGJob::ImportRightHandSide() subtracted grid instead of
adding it. Now, we set correct sign of electron charge distribution in MPQC.
- TESTFIX: Regression test AnalyseFragmentResults now has short- and long-range
part. Long-range part is only diff'ed when the compiled code has the
capabilities.
|
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set to
100644
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File size:
635 bytes
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| 1 | level energy_total energy_nuclear_repulsion energy_electron_coulomb energy_electron_exchange energy_correlation energy_overlap energy_kinetic energy_hcore
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| 2 | 1 -241.082295 80.6087734 195.689159 -39.38677329 0 30 120.6268994 -359.6236264
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| 3 | 2 -235.2606163 158.0468746 270.055141 -36.08957907 0 25 117.8457965 -431.4823229
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| 4 | 3 -235.2680429 204.9927313 316.9984475 -36.08570306 0 25 117.851241 -478.4380004
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| 5 | 4 -235.2665144 228.711342 340.7594654 -36.0885165 0 25 117.8558992 -502.1803018
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| 6 | 5 -235.266338 241.371981 353.4305227 -36.0888774 0 25 117.8568441 -514.8468262
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| 7 | 6 -235.2663343 246.4308225 358.49334 -36.08884479 0 25 117.8569475 -519.9077735
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