source: src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp@ e2925fd

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Last change on this file since e2925fd was e2925fd, checked in by Frederik Heber <heber@…>, 12 years ago

Split long-range calculations into two parts to overcome E-N-potential problems.

The general problem is that smeared-out nuclei charges cannot interact with
electron charge densities as they always overlap, hence we always make a large
error. The idea then is - as the potential energy is symmetric both
densities - to flip from N-E to E-N, i.\,e. to take the electron potential and
evaluate at nuclei positions instead of smeared-out nuclei charges with
eletronic charge distribution. However, then we need to make two calculations
for the four contributions: E-E, E-N and N-N, N-E (=E-N).

  • new enums SampleParticles_t eventually tells InterfaceVMGJob whether to sample the nuclei charges onto the grid or not.
  • TreatGrid_t tells InterfaceVMGJob whether to actually add the electronic charge onto the grid (this was added but is actually not required anymore).
  • FragmentationAutomationAction::performCall() now creates twice as many long-range jobs. This requires two variables in VMGData for storing integrated long-range energy: electron_long, nuclei_long, as both calculations are combined into a single VMGData instance per fragment.
  • Summation of long-range contributions is split into three instead of formerly two parts: electron (E-E), nuclei (N-N), and mixed (E-N). This allows to easierly check their cancellation. This needs new member in fusion map and name in printKeyNames.
  • naturally, the enums have to be passed a long way: VMGFragmentController, VMGJob, VMGData.
  • VMGData now has serialization version 1 due to new entry.
  • we enhanced documentation in FragmentationLongRangeResults::operator()() of how and what is summed per level.
  • FIX: InterfaceVMGJob::ImportRightHandSide() subtracted grid instead of adding it. Now, we set correct sign of electron charge distribution in MPQC.
  • TESTFIX: Regression test AnalyseFragmentResults now has short- and long-range part. Long-range part is only diff'ed when the compiled code has the capabilities.
  • Property mode set to 100644
File size: 2.5 KB
Line 
1/*
2 * VMGData_printKeyNames.hpp
3 *
4 * Created on: 08.08.2012
5 * Author: heber
6 */
7
8#ifndef VMGDATA_PRINTKEYNAMES_HPP_
9#define VMGDATA_PRINTKEYNAMES_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "Fragmentation/Summation/printKeyNames.hpp"
17
18//#include <iosfwd>
19#include <string>
20
21#include "Fragmentation/Summation/printKeyNames.hpp"
22
23#include <boost/preprocessor/iteration/local.hpp>
24#include <boost/preprocessor/seq/elem.hpp>
25#include <boost/preprocessor/seq/seq.hpp>
26#include <boost/preprocessor/seq/size.hpp>
27#include <boost/preprocessor/stringize.hpp>
28
29/** this is the boost::preprocessor::sequence of the keys in the boost::fusion::map
30 *
31 * Basically, every key appears here in brackets. If so, then the preprocessor magic
32 * below will create a template specialization of the printName() function in the
33 * namespace printKeyNames.
34 */
35#define tokensequence \
36 (sampled_potential) \
37 (energy_potential) \
38 (nuclei_long) \
39 (electron_long) \
40 (electron_longrange) \
41 (electron_shortrange) \
42 (mixed_longrange) \
43 (mixed_shortrange) \
44 (nuclei_longrange) \
45 (nuclei_shortrange) \
46 (total_longrange) \
47 (total_shortrange)
48
49/// we take note of the number of keys in tokensequence as (local) loop bounds below
50#ifndef tokensequence
51#define MAXTOKENS 0
52#else
53#define MAXTOKENS BOOST_PP_SEQ_SIZE(tokensequence)
54#endif
55
56/** This is the macro function which prints the specialized template function.
57 *
58 * We need make it inline as it is fully specialized and hence multiple instances
59 * are not combined into one anymore.
60 */
61#define printName_specializer(z, n, NAMESPACE, TOKENSEQ, NAMESEQ ) \
62 template<> inline std::string printName< NAMESPACE :: BOOST_PP_SEQ_ELEM( n, TOKENSEQ ) >() { \
63 return std::string( BOOST_PP_STRINGIZE( BOOST_PP_SEQ_ELEM( n, NAMESEQ ) ) ); \
64 }
65
66/** Specific namespace for all the specialized template functions that print
67 * a useful name for each of the boost::fusion::map key.
68 */
69namespace printKeyNames {
70 /* iterate (line-wise) over the sequence and spill out a specialized printName
71 * for each member in the boost::fusion::map.
72 */
73#if defined tokensequence && defined MAXTOKENS && defined printName_specializer
74#define BOOST_PP_LOCAL_MACRO(n) printName_specializer(~, n, VMGDataFused, tokensequence, tokensequence)
75#define BOOST_PP_LOCAL_LIMITS (0, MAXTOKENS-1)
76#include BOOST_PP_LOCAL_ITERATE()
77#endif
78
79}; /* namespace printKeyNames */
80
81#undef tokensequence
82#undef printName_specializer
83
84#undef MAXTOKENS
85
86#endif /* VMGDATA_PRINTKEYNAMES_HPP_ */
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