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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:
362 bytes
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| 1 | level times_total_walltime times_total_cputime times_gather_walltime times_gather_cputime
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| 2 | 1 1.944082975 1.936119 0.3052458763 0.300019
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| 3 | 2 17.8948679 17.865115 2.128311872 2.120134
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| 4 | 3 76.45403504 76.400773 7.635701895 7.620479
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| 5 | 4 181.3993032 181.31933 18.32077074 18.305146
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| 6 | 5 330.6553605 330.536656 33.1370635 33.118071
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| 7 | 6 463.5508053 463.40096 46.38087845 46.358898
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