The implementation of sparse matrix optimized for XC integration. More...

#include <string.h>
#include <list>
#include <map>
#include <set>
#include <vector>
#include "output.h"
#include "dft_common.h"
#include "sparse_matrix.h"

Classes
class	NeighbourList

Typedefs
typedef ergo_real *	ErgoRealPtr

Functions
static ergo_real	sqDist (const ergo_real a[], const ergo_real b[])
	computes a squared distance between two points.
static void	zeroorbs (real tmp, const int nblocks, const int(*iblocks)[2], int ldaib, int nvclen)
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])

Detailed Description

The implementation of sparse matrix optimized for XC integration.

Notes: the atom reordering issues are not discussed. Some preliminary experiments suggest that reordering may give 20% speedup. The permutation speedup remain to be thoroughly tested.

Typedef Documentation

◆ ErgoRealPtr

typedef ergo_real* ErgoRealPtr

Function Documentation

◆ getrho_blocked_gga()

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] )

References zeroorbs().

◆ getrho_blocked_lda()

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 )

References zeroorbs().

◆ sqDist()

ergo_real sqDist	(	const ergo_real	a[],
		const ergo_real	b[] )

inlinestatic

computes a squared distance between two points.

Referenced by NeighbourList::setOverlappingWith().

◆ zeroorbs()

void zeroorbs	(	real *	tmp,
		const int *	nblocks,
		const int(*)	iblocks[2],
		int	ldaib,
		int	nvclen )

static

Referenced by getrho_blocked_gga(), and getrho_blocked_lda().

Classes

Typedefs

Functions