| 1 | #ifndef WANNIER_H_
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| 2 | #define WANNIER_H_
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| 3 |
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| 4 | /** \file wannier.h
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| 5 | * Header file for \ref wannier.c
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| 6 | *
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| 7 | * Contains declarations of functions which reside in \ref wannier.c
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| 8 | *
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| 9 | Project: ParallelCarParrinello
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| 10 | \author Frederik Heber
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| 11 | \date 2006
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| 12 |
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| 13 | File: wannier.h
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| 14 | $Id: wannier.h,v 1.3 2007-10-08 15:43:29 heber Exp $
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| 15 | */
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| 16 |
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| 17 | #ifdef HAVE_CONFIG_H
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| 18 | #include <config.h>
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| 19 | #endif
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| 20 |
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| 21 | #include <gsl/gsl_complex.h>
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| 22 |
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| 23 | /** Structure contains all variables needed for diagonalization of a matrix with
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| 24 | * SerialDiagonalization() or ParallelDiagonalization()
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| 25 | */
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| 26 | struct DiagonalizationData {
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| 27 | int Num; //!< Number of rows/columns
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| 28 | int AllocNum; //!< even number of rows/columns
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| 29 | int NumMatrices;//!< number of matrices to be simultaneously "actively" diagonalized
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| 30 | int extra; //!< number of additional matrices that are also, yet "passively" diagonalized (not considered in rotation angle evaluation)
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| 31 | gsl_matrix *U; //!< transformation matrix
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| 32 | gsl_matrix **A; //!< matrix to be diagonlized
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| 33 | int *top; //!< merry-go-round top row of indices
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| 34 | int *bot; //!< merry-go-round bottom row of indices
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| 35 | MPI_Comm *comm; //!< MPI communicator for ParallelDiagonalization()
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| 36 | int ProcRank; //!< Rank of this process, used in ParallelDiagonalization()
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| 37 | int ProcNum; //!< Number of process in communicator, used in ParallelDiagonalization()
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| 38 | };
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| 39 |
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| 40 |
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| 41 | void PrintGSLMatrix(struct Problem *P, gsl_matrix *U, int Num, const char *msg);
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| 42 | void ComputeMLWF(struct Problem *P);
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| 43 | void WriteWannierFile(struct Problem *P, double spread, double old_spread, double **WannierCentre, double *WannierSpread);
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| 44 | int ParseWannierFile(struct Problem *P);
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| 45 | void ChangeWannierCentres(struct Problem *P);
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| 46 | void SerialDiagonalization(struct Problem *P, struct DiagonalizationData *DiagData);
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| 47 | void ParallelDiagonalization(struct Problem *P, struct DiagonalizationData *DiagData);
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| 48 | double CalculateSpread(struct Problem *P, int i);
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| 49 | gsl_complex convertComplex (fftw_complex a);
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| 50 | void InitDiagonalization(struct Problem *P, struct DiagonalizationData *DiagData, int Num, int NumMatrices, int extra);
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| 51 | void FreeDiagonalization(struct DiagonalizationData *DiagData);
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| 52 | void OrthogonalizePsis(struct Problem *P);
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| 53 | void StrongOrthogonalizePsis(struct Problem *P);
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| 54 | void Diagonalize(struct Problem *P, struct DiagonalizationData *DiagData);
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| 55 |
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| 56 | void CalculateSecondOrderReciprocalMoment(struct Problem *P);
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| 57 |
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| 58 | #endif /*WANNIER_H_*/
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