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Last change
on this file since fe02bf was e2925fd, checked in by Frederik Heber <heber@…>, 12 years ago |
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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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Property mode
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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