sparse_matrix.h File Reference

Declares a sparse matrix optimized for the XC code. More...

#include <stdio.h>
#include <vector>
#include <algorithm>
#include "realtype.h"
#include "matrix_typedefs.h"
#include "basisinfo.h"
#include "sparse_pattern.h"

Go to the source code of this file.

Classes
class	SparseMatrix
	Sparse matrix structure optimized for XC data access pattern. More...
class	SparseMatrix::Exception
Defines
#define	_SPARSE_MATRIX_H_   1
Functions
void	getrho_blocked_lda (int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho)
void	getrho_blocked_gga (int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho, ergo_real(*grad)[3])

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Detailed Description

Declares a sparse matrix optimized for the XC code.

The object provides methods for fast preallocation of the matrix elements, and some matrix elements iterators as needed for the numerical matrix element integration schemes.

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Define Documentation

#define _SPARSE_MATRIX_H_   1

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Function Documentation

void getrho_blocked_gga	(	int	nbast,
		const Dft::SparseMatrix &	dmat,
		const ergo_real *	gao,
		const int *	nblocks,
		const int *	iblocks[2],
		int	ldaib,
		ergo_real *	tmp,
		int	nvclen,
		ergo_real *	rho,
		ergo_real *	grad[3]
	)

void getrho_blocked_lda	(	int	nbast,
		const Dft::SparseMatrix &	dmat,
		const ergo_real *	gao,
		const int *	nblocks,
		const int *	iblocks[2],
		int	ldaib,
		ergo_real *	tmp,
		int	nvclen,
		ergo_real *	rho
	)

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