Shell Class Reference

#include <Shell.h>

Public Member Functions
size_t	num_carts ()
	Shell (int angmom, bool cart_flag, std::vector< double > exponents, std::vector< double > coefficients)
	Shell (Shell s, std::array< double, 3 >center)
	Shell ()
	Shell (int angmom, std::array< double, 3 >center)
void	update_coords (std::array< double, 3 > center)
double	evaluate (double x, double y, double z, size_t lx, size_t ly, size_t lz)
void	evaluate_on_grid (double *x, double *y, double *z, int num_points, size_t lx, size_t ly, size_t lz, Eigen::Ref< Eigen::VectorXd > v)
std::vector< double >	alpha_min ()
double	alpha_max ()
bool	operator== (const Shell &other)
void	add_primitive (double exp, double coeff)
void	normalize ()
size_t	num_bf ()

Public Attributes
int	l
bool	pure
std::vector< double >	exps
std::vector< double >	coeffs
size_t	num_prims
std::array< double, 3 >	origin

Constructor & Destructor Documentation

Shell() [1/4]

Shell::Shell	(	int	angmom,
		bool	cart_flag,
		std::vector< double >	exponents,
		std::vector< double >	coefficients
	)

Constructor from data read in from file

Shell() [2/4]

Shell::Shell	(	Shell	s,
		std::array< double, 3 >	center
	)

Copy constructor with coordinates

Shell() [3/4]

Shell::Shell

(

)

Default constructor

Shell() [4/4]

Shell::Shell	(	int	angmom,
		std::array< double, 3 >	center
	)

Member Function Documentation

add_primitive()

void Shell::add_primitive	(	double	exp,
		double	coeff
	)

alpha_max()

double Shell::alpha_max

(

)

Returns largest exponent in Shell

alpha_min()

std::vector<double> Shell::alpha_min

(

)

Returns smallest exponent in Shell

evaluate()

double Shell::evaluate	(	double	x,
		double	y,
		double	z,
		size_t	lx,
		size_t	ly,
		size_t	lz
	)

Evaluate basis function (with a given lx ly lz) at point x,y,z

evaluate_on_grid()

void Shell::evaluate_on_grid	(	double *	x,
		double *	y,
		double *	z,
		int	num_points,
		size_t	lx,
		size_t	ly,
		size_t	lz,
		Eigen::Ref< Eigen::VectorXd >	v
	)

Evaluate basis function (with a given lx ly lz) on grid

normalize()

void Shell::normalize

(

)

Normalizes contraction coefficients so that self overlap = 1

num_bf()

size_t Shell::num_bf

(

)

Returns number of basis functions

num_carts()

size_t Shell::num_carts

(

)

Number of cartesian basis functions

operator==()

bool Shell::operator==

(

const Shell &

other

)

Checks if two shells are equivalent (same exps,coeffs,center)

update_coords()

void Shell::update_coords

(

std::array< double, 3 >

center

)

Updates center of Shell

Member Data Documentation

coeffs

std::vector<double> Shell::coeffs

Expansion coefficients for contraction

exps

std::vector<double> Shell::exps

List of exponents

l

int Shell::l

Orbital angular momentum quantum number

num_prims

size_t Shell::num_prims

Number of primitive gaussians in the Shell

origin

std::array<double,3> Shell::origin

Center of gaussian orbitals

pure

bool Shell::pure

True = pure solid harmonic GTOs, False = cartesian GTOs

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The documentation for this class was generated from the following file:

• /home/runner/work/opencap/opencap/opencap/include/Shell.h