BasisSet Class Reference

Object for storing basis set information. More...

#include <BasisSet.h>

Public Member Functions
	BasisSet ()
	BasisSet (std::vector< Atom > geometry, std::map< std::string, std::string > parameters)
size_t	num_carts ()
int	max_L ()
std::vector< double >	alpha_min (Atom &atm, float thresh)
double	alpha_max (Atom &atm)
void	add_shell (Shell &new_shell)
long	get_index_of_shell_id (shell_id id)
void	normalize ()

Public Attributes
size_t	Nshells
std::vector< Shell >	basis
size_t	Nbasis
std::vector< shell_id >	shell_ids
std::vector< bf_id >	bf_ids
std::vector< std::array< double, 3 > >	centers

Detailed Description

Object for storing basis set information.

Constructor & Destructor Documentation

BasisSet() [1/2]

BasisSet::BasisSet

(

)

Default constructor.

BasisSet() [2/2]

BasisSet::BasisSet	(	std::vector< Atom >	geometry,
		std::map< std::string, std::string >	parameters
	)

Default constructor.

Constructs BasisSet using geometry and dictionary of parameters which define ab initio basis set.

Parameters

geometry	molecular geometry
parameters	parameters map

Member Function Documentation

add_shell()

void BasisSet::add_shell

(

Shell &

new_shell

)

Adds a new shell to the basis set and updates the data structures.

Parameters

new_shell

New Shell object to be added to the basis set.

alpha_max()

double BasisSet::alpha_max

(

Atom &

atm

)

Returns largest exponent of all primitives in the basis set centered at a particular Atom.

Parameters

atm	Atom of interest

Returns

Largest exponent in the basis set belonging to a particular atom

alpha_min()

std::vector<double> BasisSet::alpha_min	(	Atom &	atm,
		float	thresh
	)

Returns smallest exponent of all primitives in the basis set centered at a particular Atom for each orbital angular momentum.

Parameters

atm	Atom of interest
thresh	Threshold for minimum exponent to be considered. Intended to allow fake IP orbitals to be discarded in integral calculations.

Returns

Vector of smallest exponents belonging to a particular atom

get_index_of_shell_id()

long BasisSet::get_index_of_shell_id

(

shell_id

id

)

Gets index in shell_ids list of given shell_id.

Parameters

id

Shell id

Returns

Index of shell in the basis set

max_L()

int BasisSet::max_L

(

)

Returns largest angular momentum of basis functions in the basis set.

Returns

max_L: largest angular momentum in the basis set

normalize()

void BasisSet::normalize

(

)

Normalizes all of the shells in the basis set.

num_carts()

size_t BasisSet::num_carts

(

)

Returns number of Cartesian basis functions in basis set.

Returns

num_carts: Number of basis functions in cartesian representation

Member Data Documentation

basis

std::vector<Shell> BasisSet::basis

List of Shell objects comprising the ab initio basis set.

bf_ids

std::vector<bf_id> BasisSet::bf_ids

centers

std::vector<std::array<double,3> > BasisSet::centers

Nbasis

size_t BasisSet::Nbasis

Number of basis functions after rotation in spherical harmonic basis.

Nshells

size_t BasisSet::Nshells

Number of gaussian shells specified in the ab initio basis set.

shell_ids

std::vector<shell_id> BasisSet::shell_ids

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

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