source: pcp/src/gramsch.h@ f70c2a

Last change on this file since f70c2a was e08f45, checked in by Frederik Heber <heber@…>, 17 years ago

Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
util/src/NanoCreator.c

Basically, this resulted from a lot of conversions two from spaces to one tab, which is my standard indentation. The mess was caused by eclipse auto-indenting. And in espack2:ConcaveHull was the new stuff, so all from ConcaveHull was replaced in case of doubt.
Additionally, vector had ofstream << operator instead ostream << ...
  • Property mode set to 100755
File size: 1.8 KB
Line 
1#ifndef gramsch_h
2#define gramsch_h
3
4/** \file gramsch.h
5 * Header file for \ref gramsch.c
6 *
7 * Contains declarations of the functions implemented in \ref gramsch.c
8 *
9 Project: ParallelCarParrinello
10 Jan Hamaekers
11 2000
12
13 File: gramsch.h
14 $Id: gramsch.h,v 1.14.2.1 2007-04-21 12:49:50 foo Exp $
15*/
16
17#ifdef HAVE_CONFIG_H
18#include <config.h>
19#endif
20
21MPI_Datatype MPI_OnePsiElement; //!< OnePsiElement defined for the MPI structure to exchange between processes
22
23void FreeMPI_OnePsiElement();
24void FirstInitGramSchData(struct Problem *P, struct Psis *Psi);
25void GramSch(struct Problem *P, struct LatticeLevel *Lev, struct Psis *Psi, enum PsiGramSchToDoType ToDo);
26double GramSchNormalize(const struct Problem *P, struct LatticeLevel *Lev, fftw_complex *LPsiDat, double PsiSP);
27double GramSchGetNorm2(const struct Problem *P, struct LatticeLevel *Lev, fftw_complex *LPsiDat);
28void SetGramSchExtraPsi(const struct Problem *P, struct Psis *Psi, enum PsiGramSchStatusType PsiGramSchStatus);
29void SetGramSchActualPsi(const struct Problem *P, struct Psis *Psi, enum PsiGramSchStatusType PsiGramSchStatus);
30void UpdateGramSchAllPsiStatus(struct Problem *P, struct Psis *Psi);
31void UpdateGramSchActualPsiNo(struct Problem *P, struct Psis *Psi);
32void SetGramSchOldActualPsi(const struct Problem *P, struct Psis *Psi, enum PsiGramSchStatusType PsiGramSchStatus);
33void UpdateGramSchOldActualPsiNo(struct Problem *P, struct Psis *Psi);
34void ResetGramSch(const struct Problem *P, struct Psis *Psi);
35void ResetGramSchTagType(const struct Problem *P, struct Psis *Psi, enum PsiTypeTag type, enum PsiGramSchStatusType ToDo);
36void TestGramSch(struct Problem *P, struct LatticeLevel *Lev, struct Psis *Psi, enum PsiTypeTag Type2test);
37void TestForOrth(struct Problem *P, struct LatticeLevel *Lev, fftw_complex *psi);
38
39#endif
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