overlap.h File Reference

Functions for computing the overlap matrix analytically. More...

#include <math.h>
#include <Eigen/Dense>
#include <iostream>
#include <vector>
#include "BasisSet.h"

Go to the source code of this file.

Functions
double	gauss_integral (double exp_a, std::array< size_t, 3 > cart_a, std::array< double, 3 > coord_a, double exp_b, std::array< size_t, 3 > cart_b, std::array< double, 3 > coord_b)
double	overlap_integral (Shell a, std::array< size_t, 3 > cart_a, Shell b, std::array< size_t, 3 > cart_)
double	mcmurchie_davidson (double exp_a, double exp_b, int t, int angmom_a, int angmom_b, double dist)
Eigen::MatrixXd	shell_overlap (Shell shell_a, Shell shell_b, Eigen::MatrixXd &sub_mat)
void	compute_analytical_overlap (BasisSet bs, Eigen::MatrixXd &Smat)

Detailed Description

Functions for computing the overlap matrix analytically.

Function Documentation

compute_analytical_overlap()

void compute_analytical_overlap	(	BasisSet	bs,
		Eigen::MatrixXd &	Smat
	)

Computes overlap matrix

gauss_integral()

double gauss_integral	(	double	exp_a,
		std::array< size_t, 3 >	cart_a,
		std::array< double, 3 >	coord_a,
		double	exp_b,
		std::array< size_t, 3 >	cart_b,
		std::array< double, 3 >	coord_b
	)

Overlap between pair of cartesian gaussian functions

mcmurchie_davidson()

double mcmurchie_davidson	(	double	exp_a,
		double	exp_b,
		int	t,
		int	angmom_a,
		int	angmom_b,
		double	dist
	)

Recursive formula for cartesian overlap distributions

overlap_integral()

double overlap_integral	(	Shell	a,
		std::array< size_t, 3 >	cart_a,
		Shell	b,
		std::array< size_t, 3 >	cart_
	)

Overlap between pair of normalized, contracted gaussians

shell_overlap()

Eigen::MatrixXd shell_overlap	(	Shell	shell_a,
		Shell	shell_b,
		Eigen::MatrixXd &	sub_mat
	)

Computes group of integrals between pair of Shells