source: src/Fragmentation/Automation/VMGFragmentController.hpp@ ff09f3

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Last change on this file since ff09f3 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: 2.6 KB
RevLine 
[ffe057]1/*
2 * VMGFragmentController.hpp
3 *
4 * Created on: Aug 27, 2012
5 * Author: heber
6 */
7
8#ifndef VMGFRAGMENTCONTROLLER_HPP_
9#define VMGFRAGMENTCONTROLLER_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "Fragmentation/Automation/SpecificFragmentController.hpp"
18
[a2295a]19#include <map>
20#include <vector>
21
[8e84fe]22#include "JobMarket/types.hpp"
[ffe057]23
[fbf143]24#include "Fragmentation/Summation/Containers/MPQCData.hpp"
25#include "Fragmentation/Summation/Containers/VMGData.hpp"
26#include "Fragmentation/Summation/SetValues/Fragment.hpp"
27#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
[ffe057]28
29/** This class uses SpecificFragmentController with functions to add specificly
30 * VMGJobs.
31 */
32class VMGFragmentController : public SpecificFragmentController
33{
34public:
35 VMGFragmentController(boost::asio::io_service &io_service) :
36 SpecificFragmentController(io_service)
37 {}
38 virtual ~VMGFragmentController()
39 {}
40
[e2925fd]41 //>! Enumerization of possible treatment of nuclei point charges.
42 enum SampleParticles_t {
43 DontSampleParticles=0,
44 DoSampleParticles=1
45 };
46
47 //>! Enumerization of possible treatment of electronic charge distribution on grid.
48 enum TreatGrid_t {
49 DontTreatGrid=0,
50 DoTreatGrid=1
51 };
52
[6ff62c]53 /** Creates the long range jobs from finished short-range jobs.
54 *
55 * \param fragmentData finished short-range results
56 * \param full_sampled_grid sampled electron densities from finished short-range jobs
57 * \param near_field_cells radius of b-splines for interpolation charges onto grid
58 * \param interpolation_degree interpolation degree for newton interpolation from grid
[e2925fd]59 * \param _SampleParticles whether to add nuclei charges to vmg calculation.
60 * \param _TreatGrid whether to add electron charge distribution to vmg calculation.
[6ff62c]61 * \param _DoValenceOnly whether to neglect core electron and nuclei charges
[b6b21a]62 * \param _DoPrintDebug whether we do print grid for debug visualization or not
[6ff62c]63 */
[ffe057]64 bool createLongRangeJobs(
65 const std::map<JobId_t, MPQCData> &fragmentData,
[a2295a]66 const std::vector<SamplingGrid> &full_sampled_grid,
[cd2591]67 const size_t near_field_cells,
[6ff62c]68 const size_t interpolation_degree,
[e2925fd]69 const SampleParticles_t _SampleParticles,
70 const TreatGrid_t _TreatGrid,
[b6b21a]71 const MPQCData::DoValenceOnly_t _DoValenceOnly,
72 const bool _DoPrintDebug);
[6ff62c]73
74 /** Get results of finished long-range jobs.
75 *
76 * \param fragmentData contains results on return
77 */
[ffe057]78 void getResults(std::map<JobId_t, VMGData> &fragmentData) {
79 SpecificFragmentController::getResults<VMGData>(fragmentData);
80 }
81};
82
83
84#endif /* VMGFRAGMENTCONTROLLER_HPP_ */
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