| 1 | #ifndef gramsch_h
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| 2 | #define gramsch_h
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| 3 |
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| 4 | /** \file gramsch.h
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| 5 | * Header file for \ref gramsch.c
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| 6 | *
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| 7 | * Contains declarations of the functions implemented in \ref gramsch.c
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| 8 | *
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| 9 | Project: ParallelCarParrinello
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| 10 | Jan Hamaekers
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| 11 | 2000
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| 12 |
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| 13 | File: gramsch.h
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| 14 | $Id: gramsch.h,v 1.14.2.1 2007-04-21 12:49:50 foo Exp $
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| 15 | */
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| 16 |
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| 17 | MPI_Datatype MPI_OnePsiElement; //!< OnePsiElement defined for the MPI structure to exchange between processes
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| 18 |
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| 19 | void FreeMPI_OnePsiElement();
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| 20 | void FirstInitGramSchData(struct Problem *P, struct Psis *Psi);
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| 21 | void GramSch(struct Problem *P, struct LatticeLevel *Lev, struct Psis *Psi, enum PsiGramSchToDoType ToDo);
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| 22 | double GramSchNormalize(const struct Problem *P, struct LatticeLevel *Lev, fftw_complex *LPsiDat, double PsiSP);
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| 23 | double GramSchGetNorm2(const struct Problem *P, struct LatticeLevel *Lev, fftw_complex *LPsiDat);
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| 24 | void SetGramSchExtraPsi(const struct Problem *P, struct Psis *Psi, enum PsiGramSchStatusType PsiGramSchStatus);
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| 25 | void SetGramSchActualPsi(const struct Problem *P, struct Psis *Psi, enum PsiGramSchStatusType PsiGramSchStatus);
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| 26 | void UpdateGramSchAllPsiStatus(struct Problem *P, struct Psis *Psi);
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| 27 | void UpdateGramSchActualPsiNo(struct Problem *P, struct Psis *Psi);
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| 28 | void SetGramSchOldActualPsi(const struct Problem *P, struct Psis *Psi, enum PsiGramSchStatusType PsiGramSchStatus);
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| 29 | void UpdateGramSchOldActualPsiNo(struct Problem *P, struct Psis *Psi);
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| 30 | void ResetGramSch(const struct Problem *P, struct Psis *Psi);
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| 31 | void ResetGramSchTagType(const struct Problem *P, struct Psis *Psi, enum PsiTypeTag type, enum PsiGramSchStatusType ToDo);
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| 32 | void TestGramSch(struct Problem *P, struct LatticeLevel *Lev, struct Psis *Psi, int Type2test);
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| 33 | void TestForOrth(struct Problem *P, struct LatticeLevel *Lev, fftw_complex *psi);
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| 34 |
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| 35 | #endif
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