sc::DerivCenters Class Reference

DerivCenters keeps track the centers that derivatives are taken with respect to. More...

#include <chemistry/qc/basis/dercent.h>

Public Member Functions
	DerivCenters ()
	Construct a new, empty DerivCenters object.
Routines to modify DerivCenters
void	clear ()
	Clear the list of centers.
void	add_center (int center, int atom)
	Add a center using the atom number. More...
void	add_omitted (int center, int atom)
	Add the omitted center using the atom number. More...
Members to query DerivCenters
int	n () const
	The number of centers for which derivatives have been computed.
int	center (int i) const
int	atom (int i) const
bool	has_omitted_center () const
int	omitted_center () const
int	omitted_atom () const

Detailed Description

DerivCenters keeps track the centers that derivatives are taken with respect to.

DerivCenters will be used to describe a set of geometric derivative integral shell-sets to specify which derivatives are present in the set.

Member Function Documentation

add_center()

void sc::DerivCenters::add_center	(	int	center,
		int	atom
	)

Add a center using the atom number.

Parameters

center	The center number (between 0 and 3 inclusive).
atom	The center within a GaussianBasisSet.

add_omitted()

void sc::DerivCenters::add_omitted	(	int	center,
		int	atom
	)

Add the omitted center using the atom number.

Parameters

center	The center number (between 0 and 3 inclusive).
atom	The center within a GaussianBasisSet.

atom()

int sc::DerivCenters::atom ( int  i ) const

inline

Parameters

i	The computed center index (between 0 and n() - 1, inclusive).

Returns

The atom number.

Referenced by sc::LocalTBGrad< T >::run().

center()

int sc::DerivCenters::center ( int  i ) const

inline

Parameters

i	The computed center index (between 0 and n() - 1, inclusive).

Returns

The center number (between 0 and 3, inclusive).

has_omitted_center()

bool sc::DerivCenters::has_omitted_center ( ) const

inline

Returns

1 if there is an omitted center, otherwise 0.

omitted_atom()

int sc::DerivCenters::omitted_atom ( ) const

inline

Returns

The atom that is omitted from the integral buffer.

Referenced by sc::LocalTBGrad< T >::run().

omitted_center()

int sc::DerivCenters::omitted_center ( ) const

inline

Returns

The center for which integrals where not computed.

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

• src/lib/chemistry/qc/basis/dercent.h