grid_ref_prepare_pab.c File Reference

#include <assert.h>
#include <stdio.h>
#include <stdlib.h>
#include "../common/grid_common.h"
#include "grid_ref_prepare_pab.h"
#include "../common/grid_prepare_pab.h"

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

Functions
static void	cab_add (cab_store *cab, const orbital a, const orbital b, const double value)
	Adds given value to matrix element cab[idx(b)][idx(a)].
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. See grid_ref_prepare_pab.h for details.

Function Documentation

cab_add()

static void cab_add ( cab_store *  cab, const orbital  a, const orbital  b, const double  value  )

inlinestatic

Adds given value to matrix element cab[idx(b)][idx(a)].

Author

Ole Schuett

Definition at line 28 of file grid_ref_prepare_pab.c.

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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. See grid_ref_prepare_pab.h for details.

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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