density_description_file.h File Reference

An interface file for writing and reading density matrices to/from a file, including basis set information. More...

#include "basisinfo.h"

Go to the source code of this file.

Classes
struct	matrix_description_struct

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.

Detailed Description

An interface file for writing and reading density matrices to/from a file, including basis set information.

Author

: Elias Rudberg responsible

Function Documentation

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.

References ddf_load_density_getSizes(), ddf_read_shells_and_density_matrices(), do_output(), ergo_new, LOG_AREA_MAIN, LOG_CAT_ERROR, and LOG_CAT_INFO.

Referenced by es_get_polarisability(), es_getexc(), load_density_and_project_full(), main(), and ErgoE2Evaluator::transform().

ddf_load_density_sparse()

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.

References ddf_load_density_getSizes(), ddf_read_shells_and_density_matrices_sparse(), do_output(), LOG_AREA_MAIN, LOG_CAT_ERROR, and LOG_CAT_INFO.

Referenced by load_density_and_project_sparse().

ddf_writeShellListAndDensityMatricesToFile()

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

References ddf_get_matrix_storage_size(), ddf_store_matrix(), DENSITY_FILE_VERSION_NUMBER, densityFileHeaderStruct::densityFileVersion, do_output(), ergo_free(), ergo_malloc(), densityFileHeaderStruct::fileSizeInBytes, LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, MATRIX_STORAGE_TYPE_TRIANGLE, MATRIX_STORAGE_TYPE_VECTORS, densityFileHeaderStruct::matrixSize_1, densityFileHeaderStruct::matrixSize_2, BasisInfoStruct::noOfBasisFuncs, densityFileHeaderStruct::noOfBasisFuncs, densityFileHeaderStruct::noOfDensityMatrices, BasisInfoStruct::noOfShells, densityFileHeaderStruct::noOfShells, densityFileHeaderStruct::padding_int, BasisInfoStruct::shellList, and densityFileHeaderStruct::typeOfMatrixStorage.

Referenced by save_symmetric_matrix().

ddf_writeShellListAndDensityMatricesToFile_sparse()

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...

References ddf_get_matrix_storage_size_sparse(), ddf_store_matrix_sparse(), DENSITY_FILE_VERSION_NUMBER, densityFileHeaderStruct::densityFileVersion, do_output(), ergo_free(), ergo_malloc(), densityFileHeaderStruct::fileSizeInBytes, LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, MATRIX_STORAGE_TYPE_TRIANGLE, MATRIX_STORAGE_TYPE_VECTORS, densityFileHeaderStruct::matrixSize_1, densityFileHeaderStruct::matrixSize_2, BasisInfoStruct::noOfBasisFuncs, densityFileHeaderStruct::noOfBasisFuncs, densityFileHeaderStruct::noOfDensityMatrices, BasisInfoStruct::noOfShells, densityFileHeaderStruct::noOfShells, densityFileHeaderStruct::padding_int, BasisInfoStruct::shellList, and densityFileHeaderStruct::typeOfMatrixStorage.

Referenced by SCF_unrestricted::write_density_to_file(), and write_matrix_to_file().