density_description_file_2.h File Reference

#include "basisinfo.h"

Go to the source code of this file.

Classes

struct  matrix_description_struct

Defines

#define DENSITY_DESC_FILE   1

Functions

int ddf_writeShellListAndDensityMatricesToFile (const BasisInfoStruct *basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
int ddf_writeShellListAndDensityMatricesToFile_sparse (const BasisInfoStruct *basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
 Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
int ddf_load_density (const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrixList)
 Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.
int ddf_load_density_sparse (const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
 Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.


Define Documentation

#define DENSITY_DESC_FILE   1


Function Documentation

int ddf_load_density ( const char *  densityFileName,
int  noOfDensityMatrices,
const IntegralInfo integralInfo,
BasisInfoStruct **  basisInfo,
ergo_real **  densityMatrixList 
)

Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.

int ddf_load_density_sparse ( const char *  densityFileName,
const IntegralInfo integralInfo,
BasisInfoStruct **  basisInfo,
int *  noOfDensitiesRead,
int **  rowindList,
int **  colindList,
ergo_real **  valuesList,
long *  nvaluesList 
)

Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.

int ddf_writeShellListAndDensityMatricesToFile ( const BasisInfoStruct basisInfo,
int  noOfDensityMatrices,
ergo_real **  densityMatrixList,
const char *  fileName 
)

int ddf_writeShellListAndDensityMatricesToFile_sparse ( const BasisInfoStruct basisInfo,
int  noOfDensityMatrices,
matrix_description_struct densityMatrixList,
const char *  fileName 
)

Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.

Data loss was observed with large files on AFS, we do extra verification to detect it early on...


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