density_description_file_2.cc File Reference

#include <stdlib.h>
#include <stdio.h>
#include <sys/types.h>
#include <sys/stat.h>
#include <unistd.h>
#include <math.h>
#include <errno.h>
#include <string>
#include "density_description_file_2.h"
#include "densfromf_full.h"
#include "integrals_general.h"
#include "matrix_algebra.h"
#include "memorymanag.h"
#include "output.h"
#include "utilities.h"

Classes
struct	densityFileHeaderStruct
Defines
#define	_LARGEFILE_SOURCE   1
#define	MATRIX_STORAGE_TYPE_FULL   1
#define	MATRIX_STORAGE_TYPE_TRIANGLE   2
#define	MATRIX_STORAGE_TYPE_VECTORS   3
Functions
static void	ddf_store_triangular_matrix (char *p, int n, const ergo_real *matrix)
	stores the upper triangle of a square matrix in the specified memory block.
static void	ddf_store_triangular_matrix_sparse (char *p, long n, matrix_description_struct *matrix)
	stores the upper triangle of the matrix given by the matrix_description_struct in the specified memory block.
static void	ddf_get_triangular_matrix_from_storage (const char *p, long n, ergo_real *resultMatrix)
static void	ddf_get_triangular_matrix_from_storage_sparse (const char *p, int n, int *rowind, int *colind, ergo_real *values)
static int	ddf_get_nvalues_symm_matrix (int n, const ergo_real *matrix)
static int	ddf_store_matrix_as_vectors (char *p, int n, const ergo_real *matrix, size_t sizeInBytes)
static int	ddf_store_matrix_as_vectors_sparse (char *p, int n, matrix_description_struct *matrix, size_t sizeInBytes)
static int	ddf_get_matrix_from_vector_storage (const char *p, size_t sizeInBytes, int n, ergo_real *resultMatrix)
static int	ddf_get_matrix_from_vector_storage_sparse (const char *p, size_t sizeInBytes, int n, int *rowind2, int *colind2, ergo_real *values2)
static size_t	ddf_get_matrix_storage_size (int storageType, int n, const ergo_real *matrix)
static size_t	ddf_get_matrix_storage_size_sparse (int storageType, int n, matrix_description_struct *matrix)
static int	ddf_store_matrix (char *p, size_t sizeInBytes, int n, const ergo_real *matrix, int storageType)
static int	ddf_store_matrix_sparse (char *p, size_t sizeInBytes, int n, matrix_description_struct *matrix, int storageType)
static int	ddf_get_matrix_nvalues_from_storage (const char *p, size_t sizeInBytes, int n, long *result_nvalues, int storageType)
static int	ddf_get_matrix_from_storage (const char *p, size_t sizeInBytes, int n, ergo_real *resultMatrix, int storageType)
static int	ddf_get_matrix_from_storage_sparse (const char *p, size_t sizeInBytes, int n, int *rowind, int *colind, ergo_real *values, int storageType)
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.
static int	ddf_load_density_getSizes (const char *fileName, int *result_noOfShells, int *result_noOfBasisFuncs, int *result_noOfDensitiesOnFile, long *result_noOfValuesList)
static int	ddf_read_shells_and_density_matrices (BasisInfoStruct *basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
	ddf_read_shells_and_density_matrices() reads the basis set information and requested number of density matrices from a specified file.
static int	ddf_read_shells_and_density_matrices_sparse (BasisInfoStruct **basisInfo, int noOfDensityMatrices, int **rowindList, int **colindList, ergo_real **valuesList, const char *fileName)
int	ddf_load_density (const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
	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.
Variables
const int	DENSITY_FILE_VERSION_NUMBER = 10002
const ergo_real	THRESHOLD_FOR_VECTOR_STORAGE = 1e-12

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Define Documentation

#define _LARGEFILE_SOURCE   1

#define MATRIX_STORAGE_TYPE_FULL   1

#define MATRIX_STORAGE_TYPE_TRIANGLE   2

#define MATRIX_STORAGE_TYPE_VECTORS   3

---

Function Documentation

static int ddf_get_matrix_from_storage	(	const char *	p,
		size_t	sizeInBytes,
		int	n,
		ergo_real *	resultMatrix,
		int	storageType
	)			[static]

static int ddf_get_matrix_from_storage_sparse	(	const char *	p,
		size_t	sizeInBytes,
		int	n,
		int *	rowind,
		int *	colind,
		ergo_real *	values,
		int	storageType
	)			[static]

static int ddf_get_matrix_from_vector_storage	(	const char *	p,
		size_t	sizeInBytes,
		int	n,
		ergo_real *	resultMatrix
	)			[static]

static int ddf_get_matrix_from_vector_storage_sparse	(	const char *	p,
		size_t	sizeInBytes,
		int	n,
		int *	rowind2,
		int *	colind2,
		ergo_real *	values2
	)			[static]

static int ddf_get_matrix_nvalues_from_storage	(	const char *	p,
		size_t	sizeInBytes,
		int	n,
		long *	result_nvalues,
		int	storageType
	)			[static]

static size_t ddf_get_matrix_storage_size	(	int	storageType,
		int	n,
		const ergo_real *	matrix
	)			[static]

static size_t ddf_get_matrix_storage_size_sparse	(	int	storageType,
		int	n,
		matrix_description_struct *	matrix
	)			[static]

static int ddf_get_nvalues_symm_matrix	(	int	n,
		const ergo_real *	matrix
	)			[static]

static void ddf_get_triangular_matrix_from_storage	(	const char *	p,
		long	n,
		ergo_real *	resultMatrix
	)			[static]

static void ddf_get_triangular_matrix_from_storage_sparse	(	const char *	p,
		int	n,
		int *	rowind,
		int *	colind,
		ergo_real *	values
	)			[static]

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

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.

static int ddf_load_density_getSizes	(	const char *	fileName,
		int *	result_noOfShells,
		int *	result_noOfBasisFuncs,
		int *	result_noOfDensitiesOnFile,
		long *	result_noOfValuesList
	)			[static]

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.

static int ddf_read_shells_and_density_matrices	(	BasisInfoStruct *	basisInfo,
		int	noOfDensityMatrices,
		ergo_real **	densityMatrixList,
		const char *	fileName
	)			[static]

ddf_read_shells_and_density_matrices() reads the basis set information and requested number of density matrices from a specified file.

basisInfo needs to be allocated and zeroed in advance. densityMatrixList must be properly allocated as well.

static int ddf_read_shells_and_density_matrices_sparse	(	BasisInfoStruct **	basisInfo,
		int	noOfDensityMatrices,
		int **	rowindList,
		int **	colindList,
		ergo_real **	valuesList,
		const char *	fileName
	)			[static]

static int ddf_store_matrix	(	char *	p,
		size_t	sizeInBytes,
		int	n,
		const ergo_real *	matrix,
		int	storageType
	)			[static]

static int ddf_store_matrix_as_vectors	(	char *	p,
		int	n,
		const ergo_real *	matrix,
		size_t	sizeInBytes
	)			[static]

static int ddf_store_matrix_as_vectors_sparse	(	char *	p,
		int	n,
		matrix_description_struct *	matrix,
		size_t	sizeInBytes
	)			[static]

static int ddf_store_matrix_sparse	(	char *	p,
		size_t	sizeInBytes,
		int	n,
		matrix_description_struct *	matrix,
		int	storageType
	)			[static]

static void ddf_store_triangular_matrix	(	char *	p,
		int	n,
		const ergo_real *	matrix
	)			[static]

stores the upper triangle of a square matrix in the specified memory block.

Parameters:

	p	memory block
	n	matrix dimension
	matrix	square matrix

static void ddf_store_triangular_matrix_sparse	(	char *	p,
		long	n,
		matrix_description_struct *	matrix
	)			[static]

stores the upper triangle of the matrix given by the matrix_description_struct in the specified memory block.

Parameters:

	p	memory block
	n	matrix dimension
	matrix	matrix

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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Variable Documentation

const int DENSITY_FILE_VERSION_NUMBER = 10002

const ergo_real THRESHOLD_FOR_VECTOR_STORAGE = 1e-12

---