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MPQCDataFused.hpp@ e70818

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Candidate_v1.7.0 stable

Last change on this file since e70818 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.

File size: 1.3 KB

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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	*
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.
23	*/
24	struct MPQCDataFused {
25	// keys for energy_t
26	struct energy_total {};
27	struct energy_nuclear_repulsion {};
28	struct energy_electron_coulomb {};
29	struct energy_electron_exchange {};
30	struct energy_correlation {};
31	struct energy_overlap {};
32	struct energy_kinetic {};
33	struct energy_hcore {};
34	struct energy_eigenvalues {};
35	struct energy_eigenhistogram {};
36
37	// keys for forces
38	struct forces {};
39
40	// keys for sampled_grid
41	struct sampled_grid {};
42
43	// keys for fragment
44	struct fragment {};
45
46	// keys for times_t
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 {};
53	};
54
55
56	#endif /* MPQCDATAFUSED_HPP_ */

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