grpp_shell.c File Reference

#include <math.h>
#include <stdlib.h>
#include "libgrpp.h"
#include "grpp_norm_gaussian.h"

Go to the source code of this file.

Macros
#define	M_PI   3.1415926535897932384626433

Functions
libgrpp_shell_t *	libgrpp_new_shell (double *origin, int L, int num_primitives, double *coeffs, double *alpha)
libgrpp_shell_t *	libgrpp_shell_deep_copy (libgrpp_shell_t *src_shell)
void	libgrpp_shell_shrink (libgrpp_shell_t *shell)
void	libgrpp_shell_mult_normcoef (libgrpp_shell_t *shell)
int	libgrpp_get_shell_size (libgrpp_shell_t *shell)
void	libgrpp_delete_shell (libgrpp_shell_t *shell)
int *	libgrpp_generate_shell_cartesians (int L)

Macro Definition Documentation

M_PI

#define M_PI   3.1415926535897932384626433

Definition at line 22 of file grpp_shell.c.

Function Documentation

libgrpp_new_shell()

libgrpp_shell_t * libgrpp_new_shell	(	double *	origin,
		int	L,
		int	num_primitives,
		double *	coeffs,
		double *	alpha
	)

constructs new object representing a shell; returns pointer to it.

Definition at line 32 of file grpp_shell.c.

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libgrpp_shell_deep_copy()

libgrpp_shell_t * libgrpp_shell_deep_copy

(

libgrpp_shell_t *

src_shell

)

creates deep copy of the 'libgrpp_shell_t' object

Definition at line 57 of file grpp_shell.c.

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libgrpp_shell_shrink()

void libgrpp_shell_shrink

(

libgrpp_shell_t *

shell

)

removes primitive gaussians (from the contracted function) with zero coefficients

Definition at line 69 of file grpp_shell.c.

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libgrpp_shell_mult_normcoef()

void libgrpp_shell_mult_normcoef

(

libgrpp_shell_t *

shell

)

multiplies coefficients of the primitive gaussians by their normalization factors

Definition at line 87 of file grpp_shell.c.

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libgrpp_get_shell_size()

int libgrpp_get_shell_size

(

libgrpp_shell_t *

shell

)

returns number of Cartesian primitives encapsulated inside the shell

Definition at line 98 of file grpp_shell.c.

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libgrpp_delete_shell()

void libgrpp_delete_shell

(

libgrpp_shell_t *

shell

)

destructor for the shell object

Definition at line 103 of file grpp_shell.c.

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libgrpp_generate_shell_cartesians()

int * libgrpp_generate_shell_cartesians

(

int

L

)

Definition at line 110 of file grpp_shell.c.

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