source: src/Fragmentation/Summation/Containers/VMGDataMap.hpp@ a315e8

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Last change on this file since a315e8 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: 2.3 KB
RevLine 
[358ddb]1/*
2 * VMGDataMap.hpp
3 *
4 * Created on: Aug 8, 2012
5 * Author: heber
6 */
7
8#ifndef VMGDATAMAP_HPP_
9#define VMGDATAMAP_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <boost/fusion/container/map.hpp>
18#include <boost/mpl/list.hpp>
19
[fbf143]20#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
[358ddb]21
22class SamplingGrid;
23
24/** This boost::fusion map defines key-value or rather key-type pairs with
25 * which we associate all sampled_grid data members in VMGData and their type.
26 *
27 * This lets us resolves any ambiguitites of types in VMGData, e.g.
28 * to know vector<double> is forces or energy_eigenvalues.
29 *
30 */
31typedef boost::fusion::map<
32 boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
[c5feef]33 boost::fusion::pair<VMGDataFused::energy_potential, double >,
[e2925fd]34 boost::fusion::pair<VMGDataFused::nuclei_long, double >,
35 boost::fusion::pair<VMGDataFused::electron_long, double >
[358ddb]36> VMGDataMap_t;
37
38typedef boost::mpl::list<
39 VMGDataFused::sampled_potential,
[c5feef]40 VMGDataFused::energy_potential,
[e2925fd]41 VMGDataFused::nuclei_long,
42 VMGDataFused::electron_long
[358ddb]43> VMGDataVector_t;
44
[a2295a]45/** This boost::fusion map defines key-value or rather key-type pairs with
46 * which we associate all sampled_grid data members in VMGData and their type.
47 *
48 * This lets us resolves any ambiguitites of types in VMGData, e.g.
49 * to know vector<double> is forces or energy_eigenvalues.
50 *
51 */
52typedef boost::fusion::map<
[67fec1]53 boost::fusion::pair<VMGDataFused::electron_longrange, double >,
54 boost::fusion::pair<VMGDataFused::electron_shortrange, double >,
[e2925fd]55 boost::fusion::pair<VMGDataFused::mixed_longrange, double >,
56 boost::fusion::pair<VMGDataFused::mixed_shortrange, double >,
[67fec1]57 boost::fusion::pair<VMGDataFused::nuclei_longrange, double >,
58 boost::fusion::pair<VMGDataFused::nuclei_shortrange, double >,
59 boost::fusion::pair<VMGDataFused::total_longrange, double >,
60 boost::fusion::pair<VMGDataFused::total_shortrange, double >
[a2295a]61> VMGDataLongRangeMap_t;
62
63typedef boost::mpl::list<
[67fec1]64 VMGDataFused::electron_longrange,
65 VMGDataFused::electron_shortrange,
[e2925fd]66 VMGDataFused::mixed_longrange,
67 VMGDataFused::mixed_shortrange,
[67fec1]68 VMGDataFused::nuclei_longrange,
69 VMGDataFused::nuclei_shortrange,
70 VMGDataFused::total_longrange,
71 VMGDataFused::total_shortrange
[a2295a]72> VMGDataLongRangeVector_t;
73
[358ddb]74
75#endif /* VMGDATAMAP_HPP_ */
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