source: src/Fragmentation/Summation/Containers/VMGData.hpp@ 9eb71b3

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Last change on this file since 9eb71b3 was 7debff, checked in by Frederik Heber <heber@…>, 9 years ago

VMGData additionally stores absolute residual.

  • we check for absolute residual to be less than 1e-5 in any case, otherwise issue a warning.
  • either relative or absolute residual must be less than precision. This is the check used by vmg. Otherwise we may get false failed convergence warnings because not relative but absolute residual reached precision threshold.
  • Property mode set to 100644
File size: 2.0 KB
Line 
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
24#include "Fragmentation/Summation/SetValues/FragmentForces.hpp"
25#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
26
27/** This struct contains all returned data from an VMGJob
28 *
29 */
30struct VMGData
31{
32 /** Constructor for class VMGData.
33 *
34 * \param _props properties of sampled potential
35 */
36 VMGData(const SamplingGridProperties &_props);
37
38 /** Default constructor for class VMGData.
39 *
40 */
41 VMGData();
42
43 //!> sampled potential on the grid as output
44 SamplingGrid sampled_potential;
45 //!> sampled potential on the grid as output
46 SamplingGrid both_sampled_potential;
47 //!> nuclei long-range contribution to energy
48 double nuclei_long;
49 //!> electron long-range contribution to energy
50 double electron_long;
51 //!> force vectors of all nuclei
52 FragmentForces forces;
53
54 //!> internal value to check when we should sum forces and when not
55 bool hasForces;
56
57 //!> relative residual
58 double relative_residual;
59 //!> absolute residual
60 double residual;
61 //!> desired precision
62 double precision;
63
64private:
65 friend class boost::serialization::access;
66 // serialization
67 template <typename Archive>
68 void serialize(Archive& ar, const unsigned int version)
69 {
70 ar & sampled_potential;
71 if (version > 1)
72 ar & both_sampled_potential;
73 if (version > 0)
74 ar & nuclei_long;
75 ar & electron_long;
76 if (version > 2) {
77 ar & forces;
78 hasForces = true;
79 } else
80 hasForces = false;
81 if (version > 3) {
82 ar & relative_residual;
83 ar & residual;
84 ar & precision;
85 }
86 }
87};
88
89BOOST_CLASS_VERSION(VMGData, 4)
90
91std::ostream & operator<<(std::ostream &ost, const VMGData &data);
92
93
94#endif /* VMGDATA_HPP_ */
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