grid_basis_set.c File Reference

#include <assert.h>
#include <stdlib.h>
#include <string.h>
#include "grid_basis_set.h"

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Functions
void	grid_create_basis_set (const int nset, const int nsgf, const int maxco, const int maxpgf, const int lmin[nset], const int lmax[nset], const int npgf[nset], const int nsgf_set[nset], const int first_sgf[nset], const double sphi[nsgf][maxco], const double zet[nset][maxpgf], grid_basis_set **basis_set_out)
	Allocates a basis set which can be passed to grid_create_task_list. See grid_task_list.h for details.
void	grid_free_basis_set (grid_basis_set *basis_set)
	Deallocates given basis set.

Function Documentation

grid_create_basis_set()

void grid_create_basis_set	(	const int	nset,
		const int	nsgf,
		const int	maxco,
		const int	maxpgf,
		const int	lmin[nset],
		const int	lmax[nset],
		const int	npgf[nset],
		const int	nsgf_set[nset],
		const int	first_sgf[nset],
		const double	sphi[nsgf][maxco],
		const double	zet[nset][maxpgf],
		grid_basis_set **	basis_set_out
	)

Allocates a basis set which can be passed to grid_create_task_list. See grid_task_list.h for details.

Allocates a basis set which can be passed to grid_create_task_list.

Author

Ole Schuett

Definition at line 19 of file grid_basis_set.c.

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grid_free_basis_set()

void grid_free_basis_set

(

grid_basis_set *

basis_set

)

Deallocates given basis set.

Author

Ole Schuett

Definition at line 75 of file grid_basis_set.c.

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