sparse_matrix.cc File Reference

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
typedef ergo_real	real

Functions
static ergo_real	sqDist (const ergo_real a[], const ergo_real b[])
	computes a squared distance between two points. More...
	for (idx=iblocks[ibl][0];idx< iblocks[ibl][1];idx++)
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])

Variables
static	void

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

typedef ergo_real* ErgoRealPtr

typedef ergo_real real

Function Documentation

for

(

)

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().

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().

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

inlinestatic

computes a squared distance between two points.

Referenced by NeighbourList::setOverlappingWith().

Variable Documentation

void

static

Initial value:

{
  
  int ibl, idx, k

Referenced by dft_get_orbs(), dft_get_uxc(), dft_get_xc(), XCEvaluatorRestricted::getXC(), and XCEvaluatorUnrestricted::getXC().