Struct for ID of basis function. More...

#include <BasisSet.h>

Public Member Functions
	bf_id (shell_id id, int new_m)

bool	operator== (const bf_id &other)

Public Attributes
size_t	ctr

size_t	shell_num

int	l

int	m

Detailed Description

Struct for ID of basis function.

Contains center (atom) index, principal quantum number n, angular momentum quantum number l, magnetic quantum number m. Angular momentum quantum number l is negative when the shell is cartesian.

Constructor & Destructor Documentation

◆ bf_id()

bf_id::bf_id	(	shell_id	id,
		int	new_m
	)

inline

Member Function Documentation

◆ operator==()

bool bf_id::operator== ( const bf_id & other )

Member Data Documentation

◆ ctr

size_t bf_id::ctr

Index of atom this shell belongs to

◆ l

int bf_id::l

Angular momentum quantum number. Positive if pure, negative if Cartesian

◆ m

int bf_id::m

Magnetic quantum number. For cartesian basis functions, it goes 0 to (l + 1) * (l + 2) / 2

◆ shell_num

size_t bf_id::shell_num

Shell number

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

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

Public Member Functions

Public Attributes