grid_ref_integrate.c File Reference

#include <assert.h>
#include <limits.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "../common/grid_common.h"
#include "grid_ref_collint.h"
#include "grid_ref_integrate.h"
#include "../common/grid_process_vab.h"

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Data Structures
struct	cab_store
	Cab matrix container to be passed through get_force/virial to cab_get. More...

Macros
#define	GRID_DO_COLLOCATE   0

Functions
static double	cab_get (const cab_store *cab, const orbital a, const orbital b)
	Returns matrix element cab[idx(b)][idx(a)].
void	grid_ref_integrate_pgf_product (const bool orthorhombic, const bool compute_tau, const int border_mask, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, 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 *grid, double hab[n2][n1], const double pab[n2][n1], double forces[2][3], double virials[2][3][3], double hdab[n2][n1][3], double hadb[n2][n1][3], double a_hdab[n2][n1][3][3])
	Integrates a single task. See grid_ref_integrate.h for details.

Macro Definition Documentation

GRID_DO_COLLOCATE

#define GRID_DO_COLLOCATE   0

Definition at line 15 of file grid_ref_integrate.c.

Function Documentation

cab_get()

double cab_get ( const cab_store * cab, const orbital a, const orbital b )

inlinestatic

Returns matrix element cab[idx(b)][idx(a)].

Author

Ole Schuett

Definition at line 33 of file grid_ref_integrate.c.

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grid_ref_integrate_pgf_product()

void grid_ref_integrate_pgf_product	(	const bool	orthorhombic,
		const bool	compute_tau,
		const int	border_mask,
		const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	zeta,
		const double	zetb,
		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 *	grid,
		double	hab[n2][n1],
		const double	pab[n2][n1],
		double	forces[2][3],
		double	virials[2][3][3],
		double	hdab[n2][n1][3],
		double	hadb[n2][n1][3],
		double	a_hdab[n2][n1][3][3] )

Integrates a single task. See grid_ref_integrate.h for details.

Integrates 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 integrates all combinations of spherical harmonics. Arguments are identical with grid_collocate_pgf_product except for:

Author

Ole Schuett

Definition at line 44 of file grid_ref_integrate.c.

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