grpp_screening.c File Reference

#include <math.h>
#include <stdlib.h>
#include "grpp_factorial.h"
#include "grpp_screening.h"
#include "grpp_specfunc.h"
#include "libgrpp.h"

Go to the source code of this file.

Macros
#define	M_PI   3.14159265358979323846

Functions
static int	screening_radial_type1_integral_primitive (int lambda, int n, double CA_2, double CB_2, double alpha_A, double alpha_B, double k, double eta, double *screened_value)
static double	screening_type1_equation_for_maximum (double r, int n, int lambda, double p, double k)
static int	screening_radial_type2_integral_primitive (int lambda1, int lambda2, int n, double CA_2, double CB_2, double alpha_A, double alpha_B, double k1, double k2, double eta, double *screened_value)
static double	screening_type2_equation_for_maximum (double r, int n, int lambda1, int lambda2, double p, double k1, double k2)
int	libgrpp_screening_radial_type1 (int lambda, int n, double CA_2, double CB_2, double alpha_A, double alpha_B, double k, double prefactor, libgrpp_potential_t *potential, double *screened_value)
static double	modified_bessel_scaled_ratio (int n, double x)
int	libgrpp_screening_radial_type2 (int lambda1, int lambda2, int n, double CA_2, double CB_2, libgrpp_shell_t *bra, libgrpp_shell_t *ket, libgrpp_potential_t *potential, double *screened_value)
double	libgrpp_gaussian_integral (int n, double a)

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Definition at line 31 of file grpp_screening.c.

Function Documentation

screening_radial_type1_integral_primitive()

static int screening_radial_type1_integral_primitive ( int  lambda, int  n, double  CA_2, double  CB_2, double  alpha_A, double  alpha_B, double  k, double  eta, double *  screened_value  )

static

screening for the type 1 radial integrals for the pair of primitive gaussian functions.

Definition at line 103 of file grpp_screening.c.

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screening_type1_equation_for_maximum()

static double screening_type1_equation_for_maximum ( double  r, int  n, int  lambda, double  p, double  k  )

static

transcendental equation for finding maximum of the type 1 integrand

Definition at line 163 of file grpp_screening.c.

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screening_radial_type2_integral_primitive()

static int screening_radial_type2_integral_primitive ( int  lambda1, int  lambda2, int  n, double  CA_2, double  CB_2, double  alpha_A, double  alpha_B, double  k1, double  k2, double  eta, double *  screened_value  )

static

screening for the type 2 radial integrals for the pair of primitive gaussian functions.

Definition at line 248 of file grpp_screening.c.

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screening_type2_equation_for_maximum()

static double screening_type2_equation_for_maximum ( double  r, int  n, int  lambda1, int  lambda2, double  p, double  k1, double  k2  )

static

transcendental equation for finding maximum of the type 2 integrand

Definition at line 314 of file grpp_screening.c.

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libgrpp_screening_radial_type1()

int libgrpp_screening_radial_type1	(	int	lambda,
		int	n,
		double	CA_2,
		double	CB_2,
		double	alpha_A,
		double	alpha_B,
		double	k,
		double	prefactor,
		libgrpp_potential_t *	potential,
		double *	screened_value
	)

screening for the type 1 radial integrals for the pair of contracted gaussian functions.

Definition at line 67 of file grpp_screening.c.

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modified_bessel_scaled_ratio()

static double modified_bessel_scaled_ratio ( int  n, double  x  )

static

ratio of two modified scaled Bessel functions guarded against divide by zero

Definition at line 144 of file grpp_screening.c.

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libgrpp_screening_radial_type2()

int libgrpp_screening_radial_type2	(	int	lambda1,
		int	lambda2,
		int	n,
		double	CA_2,
		double	CB_2,
		libgrpp_shell_t *	bra,
		libgrpp_shell_t *	ket,
		libgrpp_potential_t *	potential,
		double *	screened_value
	)

screening for the type 2 radial integrals for the pair of contracted gaussian functions.

Definition at line 179 of file grpp_screening.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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