| [a0bcf1] | 1 | #ifndef output_h
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| 2 | #define output_h
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| 3 |
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| 4 | /** \file output.h
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| 5 | * Header file for \ref output.c.
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| 6 | *
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| 7 | * Contains declarations of the functions implemented in \ref output.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: output.h
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| 14 | $Id: output.h,v 1.17.2.1 2007-04-21 12:55:50 foo Exp $
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| 15 | */
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| 16 |
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| 17 | static const char suffixdensdat[] = ".density.data"; //!< Suffix for density data file
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| 18 | static const char suffixdensdx[] = ".density.dx"; //!< Suffix for density OpenDx file
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| 19 | static const char suffixdensdoc[] = ".density.doc"; //!< Suffix for density doc file
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| 20 | static const char suffixdenspos[] = ".density.pos"; //!< Suffix for density position file
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| 21 | #if BIGENDIAN == 1
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| 22 | static const char msb[] = "msb"; //!< most significant byte first
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| 23 | #else
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| 24 | static const char msb[] = "lsb"; //!< least significant byte first
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| 25 | #endif
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| 26 |
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| 27 |
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| 28 | static const char suffixsrcpsidat[] = ".srcpsi.data"; //!< Suffix for Psi state data file
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| 29 | static const char suffixsrcpsidowndat[] = ".srcpsi.down.data"; //!< Suffix for Psi state SpinDown data file
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| 30 | static const char suffixsrcpsiupdat[] = ".srcpsi.up.data"; //!< Suffix for Psi state SpinUp data file
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| 31 | static const char suffixsrcpsidoc[] = ".srcpsi.doc"; //!< Suffix for Psi state doc file
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| 32 | static const char suffixsrcpsidowndoc[] = ".srcpsi.down.doc"; //!< Suffix for Psi state SpinDown doc file
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| 33 | static const char suffixsrcpsiupdoc[] = ".srcpsi.up.doc"; //!< Suffix for Psi state SpinUp doc file
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| 34 |
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| 35 | static const char suffixforcesall[] = ".forces.all"; //!< Suffix for "measured" total forces file
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| 36 | static const char suffixenergyall[] = ".energy.all"; //!< Suffix for "measured" total energy file
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| 37 | static const char suffixhamiltonianall[] = ".hamiltonian.csv"; //!< Suffix for explicit hamiltonian coefficients (in Kohn-Sham-base) file
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| 38 | static const char suffixminall[] = ".minimisation.csv"; //!< Suffix for minimisation file
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| 39 | static const char suffixspreadall[] = ".spread.csv"; //!< Suffix for explicit hamiltonian coefficients (in Kohn-Sham-base) file
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| [d8bb59] | 40 | static const char suffixtempall[] = ".temperature.csv"; //!< Suffix for temperature file
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| [a0bcf1] | 41 |
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| 42 | /* Konvention: Rueckgabe 0 einer Funktion, bedeutet keinen Fehler (entsprechend exitcode 0) */
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| 43 | /* Oeffnet Datei P->mainname+"..." mit what*/
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| 44 | int OpenFile(struct Problem *P, FILE** file, const char* suffix, const char* what, int verbose);
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| 45 |
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| 46 | /* Oeffnet Datei P->mainname+"...".Nr(2stellig) mit what*/
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| 47 | int OpenFileNo2(struct Problem *P, FILE** file, const char* suffix, int No, const char* what, int verbose);
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| 48 | /* Oeffnet Datei P->Files.mainname+"...".Nr(4stellig) mit what*/
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| 49 | int OpenFileNo(struct Problem *P, FILE** file, const char* suffix, int No, const char* what, int verbose);
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| 50 | /* Oeffnet Datei P->Files.mainname+"...".No.postfix mit what*/
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| 51 | int OpenFileNoPost(struct Problem *P, FILE** file, const char* suffix, int No, const char* postfix, const char* what, int verbose);
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| 52 | /* wie oben, nur mit zwei Nummern, %04i und %02i */
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| 53 | int OpenFileNoNo(struct Problem *P, FILE** file, const char* suffix, int No1, int No2, const char* what, int verbose);
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| 54 |
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| 55 | void OutputNorm (FILE *out, struct Problem *P);
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| 56 | void InitOutputFiles(struct Problem *P);
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| 57 | void InitOutVisArray(struct Problem *P);
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| 58 | void CloseOutputFiles(struct Problem *P);
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| 59 | void OutputVisAllOrbital(struct Problem *P, int offset, int increment, enum PsiTypeTag type);
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| 60 | void OutputCurrentDensity(struct Problem *P);
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| 61 | void OutputVis(struct Problem *P, fftw_real *srcdens);
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| 62 | void OutputVisSrcFiles(struct Problem *P, enum PsiTypeTag type);
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| [1ce31f] | 63 | int OutputSrcPsiDensity(struct Problem *P, enum PsiTypeTag type);
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| [a0bcf1] | 64 | void ReadSrcFiles(struct Problem *P);
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| 65 | int ReadSrcIons(struct Problem *P);
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| 66 | int ReadSrcPsiDensity(struct Problem *P, enum PsiTypeTag type, int test, int LevSNo);
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| 67 | int TestReadnWriteSrcDensity(struct Problem *P, enum PsiTypeTag type);
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| 68 | void PlotSrcPlane(struct Problem *P, int index, double n_orth, int wavenr, fftw_real *density);
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| 69 | void PlotRealDensity(struct Problem *P, struct LatticeLevel *Lev, FILE *PlotFile, int index, double n_orth, fftw_real *density1, fftw_real *density2);
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| 70 | #endif
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