grpp_radial_type2_integral.c File Reference

#include <math.h>
#include <stdlib.h>
#include "grpp_radial_type2_integral.h"
#include "grpp_norm_gaussian.h"
#include "grpp_screening.h"
#include "grpp_specfunc.h"
#include "grpp_utils.h"

Go to the source code of this file.

Data Structures
struct	radial_type2_params_t
struct	radial_type2_grid_t

Macros
#define	M_PI   3.14159265358979323846
#define	MIN_GRID   31
#define	MAX_GRID   10000

Functions
static double	calculate_radial_type2_integral (radial_type2_grid_t *grid, int n, int lambda1, int lambda2, double tolerance, int *converged)
static radial_type2_grid_t *	create_radial_type2_grid (int lambda1_max, int lambda2_max, int n_max, radial_type2_params_t *params)
static void	delete_radial_type2_grid (radial_type2_grid_t *grid)
static double	radial_type2_integrand_fun_contracted (double r, int lambda, double *k, double CA, libgrpp_shell_t *gauss_fun)
static void	expand_radial_type2_grid (radial_type2_grid_t *grid, int nr)
static void	calc_k_values (int nprim, const double *alpha, double CA, double *k)
double	libgrpp_gaussian_integral (int n, double a)
radial_type2_table_t *	libgrpp_tabulate_radial_type2_integrals (int lambda1_max, int lambda2_max, int n_max, double CA_2, double CB_2, libgrpp_potential_t *potential, libgrpp_shell_t *bra, libgrpp_shell_t *ket)
void	libgrpp_delete_radial_type2_integrals (radial_type2_table_t *table)
double	libgrpp_get_radial_type2_integral (radial_type2_table_t *table, int lambda1, int lambda2, int n)

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Definition at line 32 of file grpp_radial_type2_integral.c.

MIN_GRID

#define MIN_GRID   31

Definition at line 42 of file grpp_radial_type2_integral.c.

MAX_GRID

#define MAX_GRID   10000

Definition at line 43 of file grpp_radial_type2_integral.c.

Function Documentation

calculate_radial_type2_integral()

static double calculate_radial_type2_integral ( radial_type2_grid_t *  grid, int  n, int  lambda1, int  lambda2, double  tolerance, int *  converged  )

static

pre-definitions of the functions used below

calculates type 2 radial integral T^N_{lambda1,lambda2} for the two given contracted gaussian functions and the contracted potential

Definition at line 232 of file grpp_radial_type2_integral.c.

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create_radial_type2_grid()

static radial_type2_grid_t * create_radial_type2_grid ( int  lambda1_max, int  lambda2_max, int  n_max, radial_type2_params_t *  params  )

static

Numerical integration on the Log3 grid

Definition at line 308 of file grpp_radial_type2_integral.c.

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delete_radial_type2_grid()

static void delete_radial_type2_grid ( radial_type2_grid_t *  grid )

static

deallocates memory used for the radial grid

Definition at line 433 of file grpp_radial_type2_integral.c.

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radial_type2_integrand_fun_contracted()

static double radial_type2_integrand_fun_contracted ( double  r, int  lambda, double *  k, double  CA, libgrpp_shell_t *  gauss_fun  )

static

Calculate the value of the integrand function

Definition at line 447 of file grpp_radial_type2_integral.c.

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expand_radial_type2_grid()

static void expand_radial_type2_grid ( radial_type2_grid_t *  grid, int  nr  )

static

constructs new radial grid points

Definition at line 372 of file grpp_radial_type2_integral.c.

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calc_k_values()

static void calc_k_values ( int  nprim, const double *  alpha, double  CA, double *  k  )

static

Definition at line 465 of file grpp_radial_type2_integral.c.

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libgrpp_gaussian_integral()

double libgrpp_gaussian_integral	(	int	n,
		double	a
	)

Analytically evaluates Gaussian integral: \int_0^\infty r^n e^(-a r^2) dr

Definition at line 233 of file grpp_screening.c.

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libgrpp_tabulate_radial_type2_integrals()

radial_type2_table_t * libgrpp_tabulate_radial_type2_integrals	(	int	lambda1_max,
		int	lambda2_max,
		int	n_max,
		double	CA_2,
		double	CB_2,
		libgrpp_potential_t *	potential,
		libgrpp_shell_t *	bra,
		libgrpp_shell_t *	ket
	)

Creates table with pre-calculated radial type 2 integrals.

Definition at line 98 of file grpp_radial_type2_integral.c.

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libgrpp_delete_radial_type2_integrals()

void libgrpp_delete_radial_type2_integrals

(

radial_type2_table_t *

table

)

destructor for the table of radial type 2 integrals

Definition at line 205 of file grpp_radial_type2_integral.c.

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libgrpp_get_radial_type2_integral()

double libgrpp_get_radial_type2_integral	(	radial_type2_table_t *	table,
		int	lambda1,
		int	lambda2,
		int	n
	)

Returns radial integral at complex index (lambda1,lambda2,N)

Definition at line 213 of file grpp_radial_type2_integral.c.

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