source: src/Fragmentation/Summation/Containers/VMGDataFused.hpp@ 0f5d38

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Last change on this file since 0f5d38 was e2925fd, checked in by Frederik Heber <heber@…>, 13 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.
  • Property mode set to 100644
File size: 1006 bytes
RevLine 
[358ddb]1/*
2 * VMGDataFused.hpp
3 *
4 * Created on: Aug 8, 2012
5 * Author: heber
6 */
7
8#ifndef VMGDATAFUSED_HPP_
9#define VMGDATAFUSED_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17/** This namespace contains a key for each data member in MPQCData.
18 *
19 * We need these keys as enumeration of the data members to allow
20 * generic algorithms to work on it.
21 *
22 * \note forward declarations are not enough as we need the true (but empty)
23 * instance when going throughb the list with boost::mpl::for_each.
24 */
25namespace VMGDataFused {
26 // keys for sampled_potential
27 struct sampled_potential {};
[c5feef]28 struct energy_potential {};
[e2925fd]29 struct nuclei_long {};
30 struct electron_long {};
[a2295a]31
32 // keys for longrange
33
[67fec1]34 struct electron_longrange {};
35 struct electron_shortrange {};
36 struct nuclei_longrange {};
37 struct nuclei_shortrange {};
[e2925fd]38 struct mixed_longrange {};
39 struct mixed_shortrange {};
[67fec1]40 struct total_longrange {};
41 struct total_shortrange {};
[358ddb]42}
43
44
45
46#endif /* VMGDATAFUSED_HPP_ */
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