#include <assert.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_norm_gaussian.h"
#include "grpp_nuclear_models.h"
#include "grpp_utils.h"
#include "libgrpp.h"

Functions
void	libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians (double A, int n_cart_A, int cart_list_A, double alpha_A, double B, int n_cart_B, int cart_list_B, double alpha_B, double C, double(potential)(double r, void params), void potential_params, double *matrix)

void	libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair (libgrpp_shell_t shell_A, double alpha_A, libgrpp_shell_t shell_B, double alpha_B, double rpp_origin, double rpp_alpha, double rpp_matrix)

static double	wrapper_coulomb_potential_point (double r, void *params)

static double	wrapper_coulomb_potential_ball (double r, void *params)

static double	wrapper_coulomb_potential_gaussian (double r, void *params)

static double	wrapper_coulomb_potential_fermi (double r, void *params)

static double	wrapper_coulomb_potential_fermi_bubble (double r, void *params)

void	libgrpp_nuclear_attraction_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, int nuclear_model, double model_params, double *coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_point_charge (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_charged_ball (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double r_rms, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_gaussian_model (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double r_rms, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_fermi_model (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double fermi_param_c, double fermi_param_a, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_fermi_bubble_model (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double param_c, double param_a, double param_k, double coulomb_matrix)

Function Documentation

◆ libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians()

void libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians	(	double *	A,
		int	n_cart_A,
		int *	cart_list_A,
		double	alpha_A,
		double *	B,
		int	n_cart_B,
		int *	cart_list_B,
		double	alpha_B,
		double *	C,
		double()(double r, void params)	potential,
		void *	potential_params,
		double *	matrix
	)

Calculation of nuclear attraction integrals.

For the point charge nuclear model the recursive Obara-Saika scheme is used to calculate nuclear attraction integrals. For details, see T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic-Structure Theory, John Wiley & Sons Ltd, 2000. Chapter 9.10.1, "The Obara-Saika scheme for one-electron Coulomb integrals"

For the other three models,

uniformly charged ball
Gaussian nucleus
Fermi nucleus, the scheme is actually the same as for the type 1 (radially-local) ECP integrals. Electrostatic potential V(r) induced by the finite nuclear charge distribution is integrated numerically on a radial grid.

Evaluation of AO integrals for an arbitrary radially-local operator for the pair of shells constructed from primitive Gaussians.

Definition at line 138 of file grpp_type1_integrals.c.

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◆ libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair()

void libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair	(	libgrpp_shell_t *	shell_A,
		double	alpha_A,
		libgrpp_shell_t *	shell_B,
		double	alpha_B,
		double *	rpp_origin,
		double	rpp_alpha,
		double *	rpp_matrix
	)

Integrals of the operator: e^{-ar^2}/r

Definition at line 248 of file grpp_type1_mcmurchie_davidson.c.

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◆ wrapper_coulomb_potential_point()

static double wrapper_coulomb_potential_point	(	double	r,
		void *	params
	)

static

wrappers for charge distribution functions. are used to provide a unified interface to radially-local potentials. the 'params' argument is unpacked, then the specific routines are invoked.

Definition at line 275 of file grpp_nuclear_attraction.c.

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◆ wrapper_coulomb_potential_ball()

static double wrapper_coulomb_potential_ball	(	double	r,
		void *	params
	)

static

Definition at line 281 of file grpp_nuclear_attraction.c.

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◆ wrapper_coulomb_potential_gaussian()

static double wrapper_coulomb_potential_gaussian	(	double	r,
		void *	params
	)

static

Definition at line 288 of file grpp_nuclear_attraction.c.

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◆ wrapper_coulomb_potential_fermi()

static double wrapper_coulomb_potential_fermi	(	double	r,
		void *	params
	)

static

Definition at line 295 of file grpp_nuclear_attraction.c.

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◆ wrapper_coulomb_potential_fermi_bubble()

static double wrapper_coulomb_potential_fermi_bubble	(	double	r,
		void *	params
	)

static

Definition at line 303 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals()

void libgrpp_nuclear_attraction_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		int	nuclear_model,
		double *	model_params,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions.

nuclear model should be one of: LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE LIBGRPP_NUCLEAR_MODEL_CHARGED_BALL LIBGRPP_NUCLEAR_MODEL_GAUSSIAN LIBGRPP_NUCLEAR_MODEL_FERMI LIBGRPP_NUCLEAR_MODEL_FERMI_BUBBLE LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE_NUMERICAL

Definition at line 80 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_point_charge()

void libgrpp_nuclear_attraction_integrals_point_charge	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the point charge.

Definition at line 175 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_charged_ball()

void libgrpp_nuclear_attraction_integrals_charged_ball	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	r_rms,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the charged ball.

r_rms stands for the root mean square radius (in bohrs)

Definition at line 192 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_gaussian_model()

void libgrpp_nuclear_attraction_integrals_gaussian_model	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	r_rms,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the Gaussian distribution.

r_rms stands for the root mean square radius (in bohrs)

Definition at line 213 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_fermi_model()

void libgrpp_nuclear_attraction_integrals_fermi_model	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	fermi_param_c,
		double	fermi_param_a,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the Fermi distribution.

Model parameters 'c' and 'a' must be given in bohrs.

Definition at line 232 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_fermi_bubble_model()

void libgrpp_nuclear_attraction_integrals_fermi_bubble_model	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	param_c,
		double	param_a,
		double	param_k,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the "Fermi + bubble" distribution.

Model parameters 'c' and 'a' must be given in bohrs. The 'k' constant is dimensionless.

Definition at line 254 of file grpp_nuclear_attraction.c.

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Functions

Function Documentation

◆ libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians()

◆ libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair()

◆ wrapper_coulomb_potential_point()

◆ wrapper_coulomb_potential_ball()

◆ wrapper_coulomb_potential_gaussian()

◆ wrapper_coulomb_potential_fermi()

◆ wrapper_coulomb_potential_fermi_bubble()

◆ libgrpp_nuclear_attraction_integrals()

◆ libgrpp_nuclear_attraction_integrals_point_charge()

◆ libgrpp_nuclear_attraction_integrals_charged_ball()

◆ libgrpp_nuclear_attraction_integrals_gaussian_model()

◆ libgrpp_nuclear_attraction_integrals_fermi_model()

◆ libgrpp_nuclear_attraction_integrals_fermi_bubble_model()