grid_basis_set.h File Reference

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Data Structures
struct	grid_basis_set
	Internal representation of a basis set. More...

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)
	Allocates a basis set which can be passed to grid_create_task_list.
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.

Parameters

nset	Number of sets this basis is composed of.
nsgf	Size of contracted spherical basis, ie. the block size
maxco	Maximum number of Cartesian functions across all sets.
maxpgf	Maximum number of primitive Gaussians across all sets. The following params are given for each set:
lmin	Lowest angular momentum.
lmax	Highest angular momentum.
npgf	Number of primitive Gaussians, ie. exponents.
nsgf_set	Number of spherical basis functions
first_sgf	Index of first spherical basis function (one based).
sphi	Transformation matrix for (de-)contracting the basis.
zet	Exponents of primitive Gaussians.
basis_set	Handle to the created basis set.

Author

Ole Schuett

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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