source: src/Fragmentation/Summation/Containers/MPQCDataFused.hpp@ 11edf0

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Last change on this file since 11edf0 was 94db13, checked in by Frederik Heber <heber@…>, 10 years ago

Again changes to obtain correct longrange forces, also forces are optional.

  • renamed particle_forces -> forces to make it consistent with MPQCData_Fused.
  • MPQCData_Fused and VMGData_Fused are structs and no longer namespace as the latter cannot serve as template arguments.
  • split off forces in VMGData into VMGDataForceMap_t and VMGDataForceVector_t.
  • changed ConvertMPQCDataToForceMap() into template function ConvertDataToForceMap(), working also on VMGDataForceMap_t.
  • this required changes in FragmentationShortRangeResults.
  • FragmentationLongRangeResults now also converts the longrange forces correctly.
  • AnalyseFragmentResults now prints also a ..VMGForces.dat file.
  • VMGData's forces are now optional to some degree and analysis chain can deal with it.
  • introducing forces we must still maintain working code when results without forces are calculated (e.g. as in the regression tests). Hence, a boolean im VMGData and FragmentationLongRangeResults states whether forces have been found or not and whether these should be summed up or not subsequently.
  • Property mode set to 100644
File size: 1.3 KB
RevLine 
[56df37]1/*
2 * MPQCDataFused.hpp
3 *
4 * Created on: 28.07.2012
5 * Author: heber
6 */
7
8#ifndef MPQCDATAFUSED_HPP_
9#define MPQCDATAFUSED_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16/** This namespace contains a key for each data member in MPQCData.
17 *
18 * We need these keys as enumeration of the data members to allow
19 * generic algorithms to work on it.
20 *
[8cae4c]21 * \note forward declarations are not enough as we need the true (but empty)
22 * instance when going throughb the list with boost::mpl::for_each.
[56df37]23 */
[94db13]24struct MPQCDataFused {
[8cae4c]25 // keys for energy_t
26 struct energy_total {};
27 struct energy_nuclear_repulsion {};
[adccae]28 struct energy_electron_coulomb {};
29 struct energy_electron_exchange {};
[8cae4c]30 struct energy_correlation {};
31 struct energy_overlap {};
32 struct energy_kinetic {};
33 struct energy_hcore {};
34 struct energy_eigenvalues {};
[5c867e]35 struct energy_eigenhistogram {};
[8cae4c]36
37 // keys for forces
38 struct forces {};
39
[c37c20]40 // keys for sampled_grid
41 struct sampled_grid {};
42
[184943]43 // keys for fragment
44 struct fragment {};
45
[8cae4c]46 // keys for times_t
[4aee30]47 struct times_total_walltime {};
48 struct times_total_cputime {};
49 struct times_total_flops {};
50 struct times_gather_walltime {};
51 struct times_gather_cputime {};
52 struct times_gather_flops {};
[94db13]53};
[56df37]54
[8cae4c]55
[56df37]56#endif /* MPQCDATAFUSED_HPP_ */
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