[cc276e] | 1 | /*
|
---|
[4bc75d] | 2 | * MPQCData.hpp
|
---|
[cc276e] | 3 | *
|
---|
| 4 | * Created on: Feb 08, 2012
|
---|
| 5 | * Author: heber
|
---|
| 6 | */
|
---|
| 7 |
|
---|
[4bc75d] | 8 | #ifndef MPQCDATA_HPP_
|
---|
| 9 | #define MPQCDATA_HPP_
|
---|
[cc276e] | 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 |
|
---|
[509014] | 19 | #include <iosfwd>
|
---|
[cc276e] | 20 | #include <vector>
|
---|
| 21 |
|
---|
[28c025] | 22 | #include "Jobs/Grid/SamplingGrid.hpp"
|
---|
| 23 |
|
---|
[cc276e] | 24 | class MPQCCommandJob;
|
---|
| 25 | class MPQCCommandJobTest;
|
---|
| 26 | class MPQCDataTest;
|
---|
| 27 |
|
---|
| 28 | /** Internal class that holds the data and can be serialized.
|
---|
| 29 | *
|
---|
| 30 | */
|
---|
| 31 | class MPQCData {
|
---|
| 32 | //!> allow MPQCCommandJob access to member variables directly
|
---|
| 33 | friend class MPQCCommandJob;
|
---|
| 34 | //!> grant MPQCCommandJob's unit test access
|
---|
| 35 | friend class MPQCCommandJobTest;
|
---|
| 36 | //!> grant unit test access
|
---|
| 37 | friend class MPQCDataTest;
|
---|
[509014] | 38 | //!> grant access to output stream operator
|
---|
| 39 | friend std::ostream & operator<<(std::ostream &ost, const MPQCData &data);
|
---|
[cc276e] | 40 | public:
|
---|
[28c025] | 41 | /** Constructor for class MPQCData with full sampling information.
|
---|
| 42 | *
|
---|
| 43 | * \param _props properties of the grid
|
---|
| 44 | */
|
---|
| 45 | MPQCData(const SamplingGridProperties &_props);
|
---|
| 46 |
|
---|
| 47 | /** Default Constructor for class MPQCData.
|
---|
| 48 | *
|
---|
| 49 | */
|
---|
| 50 | MPQCData();
|
---|
| 51 |
|
---|
[cc276e] | 52 | bool operator==(const MPQCData &other) const;
|
---|
| 53 |
|
---|
| 54 | bool operator!=(const MPQCData &other) const {
|
---|
| 55 | return !(*this == other);
|
---|
| 56 | }
|
---|
| 57 |
|
---|
[a9558f] | 58 | /// Energie structure
|
---|
| 59 | struct energy_t {
|
---|
| 60 | /** Constructor for struct energy_t, sets all to zero.
|
---|
| 61 | *
|
---|
| 62 | */
|
---|
| 63 | energy_t();
|
---|
| 64 |
|
---|
| 65 | double total;
|
---|
| 66 | double nuclear_repulsion;
|
---|
[adccae] | 67 | double electron_coulomb;
|
---|
| 68 | double electron_exchange;
|
---|
[a9558f] | 69 | double correlation;
|
---|
| 70 | double overlap;
|
---|
| 71 | double kinetic;
|
---|
| 72 | double hcore;
|
---|
[188639] | 73 |
|
---|
| 74 | std::vector<double> eigenvalues;
|
---|
[a9558f] | 75 | } energies;
|
---|
[cc276e] | 76 |
|
---|
[a9558f] | 77 | /// Forces
|
---|
| 78 | typedef std::vector<double> vector_type;
|
---|
[cc276e] | 79 | std::vector< vector_type > forces;
|
---|
| 80 |
|
---|
[815f60] | 81 | /// Density
|
---|
[28c025] | 82 | SamplingGrid sampled_grid;
|
---|
[815f60] | 83 |
|
---|
[cd77fc] | 84 | // nuclei positions and charges
|
---|
| 85 | std::vector< std::vector<double> > positions;
|
---|
| 86 | std::vector<double> charges;
|
---|
| 87 |
|
---|
[a9558f] | 88 | /// Timing structure
|
---|
| 89 | struct times_t {
|
---|
| 90 | /** Constructor for struct times_t, sets all to zero.
|
---|
| 91 | *
|
---|
| 92 | */
|
---|
| 93 | times_t();
|
---|
| 94 |
|
---|
| 95 | double walltime;
|
---|
| 96 | double cputime;
|
---|
| 97 | double flops;
|
---|
| 98 | } times;
|
---|
| 99 |
|
---|
[cc276e] | 100 | private:
|
---|
| 101 | friend class boost::serialization::access;
|
---|
| 102 | // serialization
|
---|
| 103 | template <typename Archive>
|
---|
| 104 | void serialize(Archive& ar, const unsigned int version)
|
---|
| 105 | {
|
---|
[a9558f] | 106 | ar & energies.total;
|
---|
| 107 | ar & energies.nuclear_repulsion;
|
---|
[adccae] | 108 | ar & energies.electron_coulomb;
|
---|
| 109 | ar & energies.electron_exchange;
|
---|
[a9558f] | 110 | ar & energies.correlation;
|
---|
| 111 | ar & energies.overlap;
|
---|
| 112 | ar & energies.kinetic;
|
---|
| 113 | ar & energies.hcore;
|
---|
[188639] | 114 | ar & energies.eigenvalues;
|
---|
[cc276e] | 115 | ar & forces;
|
---|
[28c025] | 116 | ar & sampled_grid;
|
---|
[cd77fc] | 117 | ar & positions;
|
---|
| 118 | ar & charges;
|
---|
[a9558f] | 119 | ar & times.walltime;
|
---|
| 120 | ar & times.cputime;
|
---|
| 121 | ar & times.flops;
|
---|
[cc276e] | 122 | }
|
---|
| 123 | };
|
---|
| 124 |
|
---|
[509014] | 125 | std::ostream & operator<<(std::ostream &ost, const MPQCData &data);
|
---|
| 126 |
|
---|
[4bc75d] | 127 | #endif /* MPQCDATA_HPP_ */
|
---|