| 1 | /*
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| 2 | * MPQCDataMap.hpp
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| 3 | *
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| 4 | * Created on: 28.07.2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MPQCDATAMAP_HPP_
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| 9 | #define MPQCDATAMAP_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include <boost/fusion/container/map.hpp>
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| 17 | #include <boost/mpl/list.hpp>
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| 18 |
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| 19 | #include "Fragmentation/Summation/Containers/MPQCDataFused.hpp"
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| 20 |
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| 21 | class Eigenvalues;
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| 22 | class Fragment;
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| 23 | class Histogram;
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| 24 | class IndexedVectors;
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| 25 | class SamplingGrid;
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| 26 |
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| 27 | /// \note: We had to split up the map because boost::fusion only allows for
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| 28 | /// up to 9 template types.
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| 29 |
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| 30 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 31 | * which we associate all energy_t data members in MPQCData and their type.
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| 32 | *
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| 33 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 34 | * to know vector<double> is forces or energy_eigenvalues.
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| 35 | *
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| 36 | */
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| 37 | typedef boost::fusion::map<
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| 38 | boost::fusion::pair<MPQCDataFused::energy_total, double>
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| 39 | , boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
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| 40 | , boost::fusion::pair<MPQCDataFused::energy_electron_coulomb, double>
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| 41 | , boost::fusion::pair<MPQCDataFused::energy_electron_exchange, double>
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| 42 | , boost::fusion::pair<MPQCDataFused::energy_correlation, double>
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| 43 | , boost::fusion::pair<MPQCDataFused::energy_overlap, double>
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| 44 | , boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
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| 45 | , boost::fusion::pair<MPQCDataFused::energy_hcore, double>
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| 46 | , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Eigenvalues >
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| 47 | , boost::fusion::pair<MPQCDataFused::energy_eigenhistogram, Histogram >
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| 48 | > MPQCDataEnergyMap_t;
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| 49 |
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| 50 | typedef boost::mpl::list<
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| 51 | MPQCDataFused::energy_total,
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| 52 | MPQCDataFused::energy_nuclear_repulsion,
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| 53 | MPQCDataFused::energy_electron_coulomb,
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| 54 | MPQCDataFused::energy_electron_exchange,
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| 55 | MPQCDataFused::energy_correlation,
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| 56 | MPQCDataFused::energy_overlap,
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| 57 | MPQCDataFused::energy_kinetic,
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| 58 | MPQCDataFused::energy_hcore,
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| 59 | MPQCDataFused::energy_eigenvalues,
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| 60 | MPQCDataFused::energy_eigenhistogram
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| 61 | > MPQCDataEnergyVector_t;
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| 62 |
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| 63 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 64 | * which we associate all forces data members in MPQCData and their type.
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| 65 | *
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| 66 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 67 | * to know vector<double> is forces or energy_eigenvalues.
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| 68 | *
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| 69 | */
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| 70 | typedef boost::fusion::map<
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| 71 | boost::fusion::pair<MPQCDataFused::forces, IndexedVectors >
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| 72 | > MPQCDataForceMap_t;
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| 73 |
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| 74 | typedef boost::mpl::list<
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| 75 | MPQCDataFused::forces
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| 76 | > MPQCDataForceVector_t;
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| 77 |
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| 78 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 79 | * which we associate all sampled_grid data members in MPQCData and their type.
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| 80 | *
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| 81 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 82 | * to know vector<double> is forces or energy_eigenvalues.
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| 83 | *
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| 84 | */
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| 85 | typedef boost::fusion::map<
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| 86 | boost::fusion::pair<MPQCDataFused::sampled_grid, SamplingGrid >
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| 87 | > MPQCDataGridMap_t;
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| 88 |
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| 89 | typedef boost::mpl::list<
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| 90 | MPQCDataFused::sampled_grid
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| 91 | > MPQCDataGridVector_t;
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| 92 |
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| 93 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 94 | * which we associate all sampled_grid data members in MPQCData and their type.
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| 95 | *
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| 96 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 97 | * to know vector<double> is forces or energy_eigenvalues.
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| 98 | *
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| 99 | */
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| 100 | typedef boost::fusion::map<
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| 101 | boost::fusion::pair<MPQCDataFused::fragment, Fragment >
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| 102 | > MPQCDataFragmentMap_t;
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| 103 |
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| 104 | typedef boost::mpl::list<
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| 105 | MPQCDataFused::fragment
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| 106 | > MPQCDataFragmentVector_t;
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| 107 |
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| 108 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 109 | * which we associate all times_t data members in MPQCData and their type.
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| 110 | *
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| 111 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 112 | * to know vector<double> is forces or energy_eigenvalues.
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| 113 | *
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| 114 | */
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| 115 | typedef boost::fusion::map<
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| 116 | boost::fusion::pair<MPQCDataFused::times_total_walltime, double >
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| 117 | , boost::fusion::pair<MPQCDataFused::times_total_cputime, double >
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| 118 | , boost::fusion::pair<MPQCDataFused::times_total_flops, double >
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| 119 | , boost::fusion::pair<MPQCDataFused::times_gather_walltime, double >
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| 120 | , boost::fusion::pair<MPQCDataFused::times_gather_cputime, double >
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| 121 | , boost::fusion::pair<MPQCDataFused::times_gather_flops, double >
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| 122 | > MPQCDataTimeMap_t;
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| 123 |
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| 124 | typedef boost::mpl::list<
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| 125 | MPQCDataFused::times_total_walltime,
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| 126 | MPQCDataFused::times_total_cputime,
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| 127 | MPQCDataFused::times_total_flops,
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| 128 | MPQCDataFused::times_gather_walltime,
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| 129 | MPQCDataFused::times_gather_cputime,
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| 130 | MPQCDataFused::times_gather_flops
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| 131 | > MPQCDataTimeVector_t;
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| 132 |
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| 133 | #endif /* MPQCDATAMAP_HPP_ */
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