grid_ref_collocate.h File Reference

#include "../common/grid_constants.h"
#include <stdbool.h>

Go to the source code of this file.

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 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.

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 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.

Parameters

orthorhombic	Whether simulation box is orthorhombic.
border_mask	Bit-pattern determining which border regions to exclude. Zero means no masking, ie. all regions are included. See also rs_find_node() in task_list_methods.F.
func	Function to be collocated, see grid_prepare_pab.h
l{a,b}_max	Max angular momentum to collocate for give atom.
l{a,b}_min	Lowest angular momentum to collocate for give atom.
zet_{a,b}	Gaussian's exponent of given atom.
rscale	Prefactor to take density matrix symmetry into account.
dh	Incremental grid matrix. Grid point i,j,k corresponds to real-space vector: r = i*dh[0,:] + j*dh[1,:] + k*dh[2,:]
dh_inv	Inverse incremental grid matrix.
ra	Position of atom a.
rab	Vector difference between position of atom a and atom b.
npts_global	Number of global grid points in each direction.
npts_local	Number of local grid points in each direction.
shift_local	Number of points local grid is shifted wrt global grid.
border_width	Width of halo region in grid points in each direction.
lmax	Global maximum angular moment.
radius	Radius where Gaussian becomes smaller than threshold eps
o{1,2}	Offsets. Subblock for collocation starts at pab[o2][o1].
n{1,2}	Dimensions of density matrix block pab.
pab	The atom-pair's density matrix block P_{ab}.
grid	The output grid array to collocate into.

Author

Ole Schuett

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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