source: pcp/src/output.h@ 64ca279

#ifndef output_h
#define output_h

/** \file output.h
 * Header file for \ref output.c.
 * 
 * Contains declarations of the functions implemented in \ref output.c.
 * 
  Project: ParallelCarParrinello
  Jan Hamaekers
  2000

  File: output.h
  $Id: output.h,v 1.17.2.1 2007-04-21 12:55:50 foo Exp $
*/

static const char suffixdensdat[] = ".density.data";  //!< Suffix for density data file
static const char suffixdensdx[] = ".density.dx";     //!< Suffix for density OpenDx file
static const char suffixdensdoc[] = ".density.doc";   //!< Suffix for density doc file
static const char suffixdenspos[] = ".density.pos";   //!< Suffix for density position file
#if BIGENDIAN == 1
static const char msb[] = "msb";    //!< most significant byte first
#else
static const char msb[] = "lsb";    //!< least significant byte first
#endif


static const char suffixsrcpsidat[] = ".srcpsi.data";           //!< Suffix for Psi state data file
static const char suffixsrcpsidowndat[] = ".srcpsi.down.data";  //!< Suffix for Psi state SpinDown data file
static const char suffixsrcpsiupdat[] = ".srcpsi.up.data";      //!< Suffix for Psi state SpinUp data file
static const char suffixsrcpsidoc[] = ".srcpsi.doc";            //!< Suffix for Psi state doc file
static const char suffixsrcpsidowndoc[] = ".srcpsi.down.doc";   //!< Suffix for Psi state SpinDown doc file
static const char suffixsrcpsiupdoc[] = ".srcpsi.up.doc";       //!< Suffix for Psi state SpinUp doc file

static const char suffixforcesall[] = ".forces.all";  //!< Suffix for "measured" total forces file
static const char suffixenergyall[] = ".energy.all";  //!< Suffix for "measured" total energy file
static const char suffixhamiltonianall[] = ".hamiltonian.csv";  //!< Suffix for explicit hamiltonian coefficients (in Kohn-Sham-base) file
static const char suffixminall[] = ".minimisation.csv";  //!< Suffix for minimisation file
static const char suffixspreadall[] = ".spread.csv";  //!< Suffix for explicit hamiltonian coefficients (in Kohn-Sham-base) file

/* Konvention: Rueckgabe 0 einer Funktion, bedeutet keinen Fehler (entsprechend exitcode 0) */ 
/* Oeffnet Datei P->mainname+"..." mit what*/
int OpenFile(struct Problem *P, FILE** file, const char* suffix, const char* what, int verbose);

/* Oeffnet Datei P->mainname+"...".Nr(2stellig) mit what*/
int OpenFileNo2(struct Problem *P, FILE** file, const char* suffix, int No, const char* what, int verbose);
/* Oeffnet Datei P->Files.mainname+"...".Nr(4stellig) mit what*/
int OpenFileNo(struct Problem *P, FILE** file, const char* suffix, int No, const char* what, int verbose);
/* Oeffnet Datei P->Files.mainname+"...".No.postfix mit what*/
int OpenFileNoPost(struct Problem *P, FILE** file, const char* suffix, int No, const char* postfix, const char* what, int verbose);
/* wie oben, nur mit zwei Nummern, %04i und %02i */
int OpenFileNoNo(struct Problem *P, FILE** file, const char* suffix, int No1, int No2, const char* what, int verbose);

void OutputNorm (FILE *out, struct Problem *P);
void InitOutputFiles(struct Problem *P);
void InitOutVisArray(struct Problem *P);
void CloseOutputFiles(struct Problem *P);
void OutputVisAllOrbital(struct Problem *P, int offset, int increment, enum PsiTypeTag type);
void OutputCurrentDensity(struct Problem *P);
void OutputVis(struct Problem *P, fftw_real *srcdens);
void OutputVisSrcFiles(struct Problem *P, enum PsiTypeTag type);
void OutputSrcPsiDensity(struct Problem *P, enum PsiTypeTag type); 
void ReadSrcFiles(struct Problem *P);
int ReadSrcIons(struct Problem *P);
int ReadSrcPsiDensity(struct Problem *P, enum PsiTypeTag type, int test, int LevSNo);
int TestReadnWriteSrcDensity(struct Problem *P, enum PsiTypeTag type);
void PlotSrcPlane(struct Problem *P, int index, double n_orth, int wavenr, fftw_real *density); 
void PlotRealDensity(struct Problem *P, struct LatticeLevel *Lev, FILE *PlotFile, int index, double n_orth, fftw_real *density1, fftw_real *density2);
#endif