source: src/Fragmentation/Summation/Containers/VMGData.cpp@ 8eafd6

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Last change on this file since 8eafd6 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 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * VMGData.cpp
26 *
27 * Created on: Aug 6, 2012
28 * Author: heber
29 */
30
31
32// include config.h
33#ifdef HAVE_CONFIG_H
34#include <config.h>
35#endif
36
37#include "CodePatterns/MemDebug.hpp"
38
39#include "VMGData.hpp"
40
41#include <iostream>
42
43VMGData::VMGData(const SamplingGridProperties &_props) :
44 sampled_potential(_props),
45 nuclei_long(0.),
46 electron_long(0.),
47 hasForces(false),
48 relative_residual(0.),
49 residual(0.),
50 precision(0.)
51{}
52
53VMGData::VMGData() :
54 nuclei_long(0.),
55 electron_long(0.),
56 hasForces(false),
57 relative_residual(0.),
58 residual(0.),
59 precision(0.)
60{}
61
62std::ostream & operator<<(std::ostream &ost, const VMGData &data)
63{
64 ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl;
65 ost << "Electron long-Range energy: " << data.electron_long << std::endl;
66 ost << "Nuclei long-Range forces: " << data.forces << std::endl;
67 ost << "Residual: " << data.residual << std::endl;
68 ost << "Relative residual: " << data.relative_residual << std::endl;
69 ost << "Desired precision: " << data.precision << std::endl;
70 return ost;
71}
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