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.

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Define Documentation

#define DENSITY_DESC_FILE   1

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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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