grid_ref_prepare_pab.h File Reference

#include "../common/grid_constants.h"

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Functions
void	grid_ref_prepare_get_ldiffs (const enum grid_func func, int *la_min_diff, int *la_max_diff, int *lb_min_diff, int *lb_max_diff)
	Returns block size changes due to transformation grid_prepare_pab.
void	grid_ref_prepare_pab (const enum grid_func func, const int o1, const int o2, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const int n1, const int n2, const double pab[n2][n1], const int n1_prep, const int n2_prep, double pab_prep[n2_prep][n1_prep])
	Selects and transforms a sub-block of the given density matrix block.

Function Documentation

grid_ref_prepare_get_ldiffs()

void grid_ref_prepare_get_ldiffs	(	const enum grid_func	func,
		int *	la_min_diff,
		int *	la_max_diff,
		int *	lb_min_diff,
		int *	lb_max_diff
	)

Returns block size changes due to transformation grid_prepare_pab.

Author

Ole Schuett

Definition at line 39 of file grid_ref_prepare_pab.c.

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grid_ref_prepare_pab()

void grid_ref_prepare_pab	(	const enum grid_func	func,
		const int	o1,
		const int	o2,
		const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	zeta,
		const double	zetb,
		const int	n1,
		const int	n2,
		const double	pab[n2][n1],
		const int	n1_prep,
		const int	n2_prep,
		double	pab_prep[n2_prep][n1_prep]
	)

Selects and transforms a sub-block of the given density matrix block.

Parameters

func	Transformation function to apply, one of GRID_FUNC_*.
o{1,2}	Offsets of the sub-block within the matrix block.
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.
n{1,2}	Dimensions of input matrix block.
pab	Input matrix block.
n{1,2}_prep	Dimensions of the transformed matrix sub-block.
pab_prep	Resulting transformed matrix sub-block.

Author

Ole Schuett

Selects and transforms a sub-block of the given density matrix block.

Author

Ole Schuett

Definition at line 54 of file grid_ref_prepare_pab.c.

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