grid_ref_collocate.c File Reference

#include "grid_ref_collocate.h"
#include "../common/grid_common.h"
#include "grid_ref_collint.h"
#include "grid_ref_prepare_pab.h"

Go to the source code of this file.

Macros
#define	GRID_DO_COLLOCATE   1

Functions
void	grid_ref_collocate_pgf_product (const bool orthorhombic, const int border_mask, const enum grid_func func, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const double rscale, const double dh[3][3], const double dh_inv[3][3], const double ra[3], const double rab[3], const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double radius, const int o1, const int o2, const int n1, const int n2, const double pab[n2][n1], double *grid)
	Collocates a single product of primitiv Gaussians. See grid_ref_collocate.h for details.

Macro Definition Documentation

GRID_DO_COLLOCATE

#define GRID_DO_COLLOCATE   1

Definition at line 8 of file grid_ref_collocate.c.

Function Documentation

grid_ref_collocate_pgf_product()

void grid_ref_collocate_pgf_product	(	const bool	orthorhombic,
		const int	border_mask,
		const enum grid_func	func,
		const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	zeta,
		const double	zetb,
		const double	rscale,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	ra[3],
		const double	rab[3],
		const int	npts_global[3],
		const int	npts_local[3],
		const int	shift_local[3],
		const int	border_width[3],
		const double	radius,
		const int	o1,
		const int	o2,
		const int	n1,
		const int	n2,
		const double	pab[n2][n1],
		double *	grid
	)

Collocates a single product of primitiv Gaussians. See grid_ref_collocate.h for details.

Collocates a single task. A task consists of a pair of atoms each with a position, Gaussian exponent, and a range of angular momentum. This function then collocates all combinations of spherical harmonics.

Author

Ole Schuett

Definition at line 19 of file grid_ref_collocate.c.

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