Struct for ID of Shell. More...

#include <BasisSet.h>

Public Member Functions
	shell_id (size_t center, size_t shell_n, int l_num)

bool	operator== (const shell_id &other)

Public Attributes
size_t	ctr

size_t	shell_num

int	l

Detailed Description

Struct for ID of Shell.

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

Constructor & Destructor Documentation

◆ shell_id()

shell_id::shell_id	(	size_t	center,
		size_t	shell_n,
		int	l_num
	)

inline

Member Function Documentation

◆ operator==()

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

Member Data Documentation

◆ ctr

size_t shell_id::ctr

Index of atom this shell belongs to

◆ l

int shell_id::l

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

◆ shell_num

size_t shell_id::shell_num

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