source: src/Fragmentation/Summation/Containers/VMGData.hpp@ 85dee9

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Last change on this file since 85dee9 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: 1.3 KB
RevLine 
[2bc560]1/*
2 * VMGData.hpp
3 *
4 * Created on: Aug 6, 2012
5 * Author: heber
6 */
7
8#ifndef VMGDATA_HPP_
9#define VMGDATA_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17
18#include <boost/serialization/access.hpp>
19#include <boost/serialization/vector.hpp>
20
21#include <iosfwd>
22#include <vector>
23
[fbf143]24#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
[2bc560]25
26/** This struct contains all returned data from an VMGJob
27 *
28 */
29struct VMGData
30{
31 /** Constructor for class VMGData.
32 *
33 * \param _props properties of sampled potential
34 */
35 VMGData(const SamplingGridProperties &_props);
36
37 /** Default constructor for class VMGData.
38 *
39 */
40 VMGData();
41
42 //!> sampled potential on the grid as output
43 SamplingGrid sampled_potential;
[e2925fd]44 //!> nuclei long-range contribution to energy
45 double nuclei_long;
46 //!> electron long-range contribution to energy
47 double electron_long;
[2bc560]48
49private:
50 friend class boost::serialization::access;
51 // serialization
52 template <typename Archive>
53 void serialize(Archive& ar, const unsigned int version)
54 {
55 ar & sampled_potential;
[e2925fd]56 if (version > 0)
57 ar & nuclei_long;
58 ar & electron_long;
[2bc560]59 }
60};
61
[e2925fd]62BOOST_CLASS_VERSION(VMGData, 1)
63
[2bc560]64std::ostream & operator<<(std::ostream &ost, const VMGData &data);
65
66
67#endif /* VMGDATA_HPP_ */
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