source: src/Jobs/InterfaceVMGJob.hpp@ d9d028

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Last change on this file since d9d028 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.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * InterfaceVMGJob.hpp
3 *
4 * Created on: 10.06.2012
5 * Author: Frederik Heber
6 */
7
8#ifndef INTERFACEVMGJOB_HPP_
9#define INTERFACEVMGJOB_HPP_
10
11#ifdef HAVE_CONFIG_H
12#include <config.h>
13#endif
14
15#include <boost/function.hpp>
16
17#include "base/interface.hpp"
18#include "base/vector.hpp"
19#include "units/particle/bspline.hpp"
20#include "units/particle/particle.hpp"
21
22#include "Fragmentation/Summation/Containers/VMGData.hpp"
23#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
24
25namespace VMG
26{
27class Grid;
28class MGGrid;
29class MGMultigrid;
30}
31
32namespace VMGInterfaces
33{
34
35class InterfaceVMGJob : public VMG::Interface
36{
37public:
38 enum ImportParticles_t {
39 DontImportParticles=0,
40 DoImportParticles=1,
41 };
42
43 InterfaceVMGJob(const SamplingGrid &_sampled_input,
44 VMGData &returndata,
45 const std::vector< std::vector< double > > &_particle_positions,
46 const std::vector< double > &_particle_charges,
47 VMG::Boundary boundary,
48 int levelMin,
49 int levelMax,
50 const VMG::Vector &_box_begin,
51 vmg_float _box_end,
52 const int& near_field_cells,
53 const ImportParticles_t _ImportParticles=DoImportParticles,
54 const bool _DoPrintDebug=false,
55 int coarseningSteps=0,
56 double alpha=1.6
57 );
58
59 ~InterfaceVMGJob() {}
60
61 void ImportRightHandSide(VMG::Multigrid& multigrid);
62 void ExportSolution(VMG::Grid& grid);
63
64protected:
65 VMG::Particle::BSpline spl;
66
67private:
68 //!> sampled density on the grid as input
69 const SamplingGrid sampled_input;
70 //!> sampled potential on the grid as output
71 VMGData &returndata;
72 //!> number of grid points per axis as \f$2^{\mathrm{level}}\f$
73 const int level;
74 //!> nuclei charges
75 std::list<VMG::Particle::Particle> particles;
76
77 //!> contains start of grid intervals
78 double box_begin[3];
79 //!> contains end of grid intervals
80 double box_end[3];
81
82 //!> whether we import particles (true) or evaluate only
83 const ImportParticles_t ImportParticles;
84
85 //!> whether we do print grid for debug visualization or not
86 const bool DoPrintDebug;
87};
88
89}
90
91#endif /* INTERFACEVMGJOB_HPP_ */
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