source: src/Jobs/MPQCData.hpp@ 815f60

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Last change on this file since 815f60 was 815f60, checked in by Frederik Heber <heber@…>, 12 years ago

Added density to MPQCData.
  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * MPQCData.hpp
3 *
4 * Created on: Feb 08, 2012
5 * Author: heber
6 */
7
8#ifndef MPQCDATA_HPP_
9#define MPQCDATA_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <boost/serialization/access.hpp>
17#include <boost/serialization/vector.hpp>
18
19#include <iosfwd>
20#include <vector>
21
22class MPQCCommandJob;
23class MPQCCommandJobTest;
24class MPQCDataTest;
25
26/** Internal class that holds the data and can be serialized.
27 *
28 */
29class MPQCData {
30 //!> allow MPQCCommandJob access to member variables directly
31 friend class MPQCCommandJob;
32 //!> grant MPQCCommandJob's unit test access
33 friend class MPQCCommandJobTest;
34 //!> grant unit test access
35 friend class MPQCDataTest;
36 //!> grant access to output stream operator
37 friend std::ostream & operator<<(std::ostream &ost, const MPQCData &data);
38public:
39 bool operator==(const MPQCData &other) const;
40
41 bool operator!=(const MPQCData &other) const {
42 return !(*this == other);
43 }
44
45 /// Energie structure
46 struct energy_t {
47 /** Constructor for struct energy_t, sets all to zero.
48 *
49 */
50 energy_t();
51
52 double total;
53 double nuclear_repulsion;
54 double electron_coulomb;
55 double electron_exchange;
56 double correlation;
57 double overlap;
58 double kinetic;
59 double hcore;
60
61 std::vector<double> eigenvalues;
62 } energies;
63
64 /// Forces
65 typedef std::vector<double> vector_type;
66 std::vector< vector_type > forces;
67
68 /// Density
69 typedef std::vector<double> grid_type;
70 grid_type density;
71
72 /// Timing structure
73 struct times_t {
74 /** Constructor for struct times_t, sets all to zero.
75 *
76 */
77 times_t();
78
79 double walltime;
80 double cputime;
81 double flops;
82 } times;
83
84private:
85 friend class boost::serialization::access;
86 // serialization
87 template <typename Archive>
88 void serialize(Archive& ar, const unsigned int version)
89 {
90 ar & energies.total;
91 ar & energies.nuclear_repulsion;
92 ar & energies.electron_coulomb;
93 ar & energies.electron_exchange;
94 ar & energies.correlation;
95 ar & energies.overlap;
96 ar & energies.kinetic;
97 ar & energies.hcore;
98 ar & energies.eigenvalues;
99 ar & forces;
100 ar & density;
101 ar & times.walltime;
102 ar & times.cputime;
103 ar & times.flops;
104 }
105};
106
107std::ostream & operator<<(std::ostream &ost, const MPQCData &data);
108
109#endif /* MPQCDATA_HPP_ */
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