| 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 "Jobs/MPQCDataFused.hpp"
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| 20 |
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| 21 | class Histogram;
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| 22 |
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| 23 | /// \note: We had to split up the map because boost::fusion only allows for
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| 24 | /// up to 9 template types.
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| 25 |
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| 26 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 27 | * which we associate all energy_t data members in MPQCData and their type.
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| 28 | *
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| 29 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 30 | * to know vector<double> is forces or energy_eigenvalues.
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| 31 | *
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| 32 | */
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| 33 | typedef boost::fusion::map<
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| 34 | boost::fusion::pair<MPQCDataFused::energy_total, double>
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| 35 | , boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
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| 36 | , boost::fusion::pair<MPQCDataFused::energy_electron_coulomb, double>
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| 37 | , boost::fusion::pair<MPQCDataFused::energy_electron_exchange, double>
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| 38 | , boost::fusion::pair<MPQCDataFused::energy_correlation, double>
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| 39 | , boost::fusion::pair<MPQCDataFused::energy_overlap, double>
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| 40 | , boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
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| 41 | , boost::fusion::pair<MPQCDataFused::energy_hcore, double>
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| 42 | , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
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| 43 | > MPQCDataEnergyMap_t;
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| 44 |
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| 45 | typedef boost::mpl::list<
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| 46 | MPQCDataFused::energy_total,
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| 47 | MPQCDataFused::energy_nuclear_repulsion,
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| 48 | MPQCDataFused::energy_electron_coulomb,
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| 49 | MPQCDataFused::energy_electron_exchange,
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| 50 | MPQCDataFused::energy_correlation,
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| 51 | MPQCDataFused::energy_overlap,
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| 52 | MPQCDataFused::energy_kinetic,
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| 53 | MPQCDataFused::energy_hcore,
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| 54 | MPQCDataFused::energy_eigenvalues
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| 55 | > MPQCDataEnergyVector_t;
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| 56 |
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| 57 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 58 | * which we associate all forces data members in MPQCData and their type.
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| 59 | *
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| 60 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 61 | * to know vector<double> is forces or energy_eigenvalues.
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| 62 | *
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| 63 | */
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| 64 | typedef boost::fusion::map<
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| 65 | boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > >
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| 66 | > MPQCDataForceMap_t;
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| 67 |
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| 68 | typedef boost::mpl::list<
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| 69 | MPQCDataFused::forces
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| 70 | > MPQCDataForceVector_t;
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| 71 |
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| 72 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 73 | * which we associate all times_t data members in MPQCData and their type.
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| 74 | *
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| 75 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 76 | * to know vector<double> is forces or energy_eigenvalues.
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| 77 | *
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| 78 | */
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| 79 | typedef boost::fusion::map<
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| 80 | boost::fusion::pair<MPQCDataFused::times_walltime, double >
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| 81 | , boost::fusion::pair<MPQCDataFused::times_cputime, double >
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| 82 | , boost::fusion::pair<MPQCDataFused::times_flops, double >
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| 83 | > MPQCDataTimeMap_t;
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| 84 |
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| 85 | typedef boost::mpl::list<
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| 86 | MPQCDataFused::times_walltime,
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| 87 | MPQCDataFused::times_cputime,
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| 88 | MPQCDataFused::times_flops
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| 89 | > MPQCDataTimeVector_t;
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| 90 |
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| 91 | #endif /* MPQCDATAMAP_HPP_ */
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