sc::DerivCenters Class Reference

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

#include <dercent.h>

List of all members.

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, const Ref< GaussianBasisSet > &bs, int shell)
	Add a center using a basis set and the shell number.
void	add_center (int center, int atom)
	Add a center using the atom number.
void	add_omitted (int center, const Ref< GaussianBasisSet > &bs, int shell)
	Add the omitted center using a basis set and the shell number.
void	add_omitted (int center, int atom)
	Add the omitted center using the atom number.
Routines 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
int	has_omitted_center () const
int	omitted_center () const
int	omitted_atom () const

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Detailed Description

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

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Member Function Documentation

void sc::DerivCenters::add_center	(	int	center,
		const Ref< GaussianBasisSet > &	bs,
		int	shell
	)

Add a center using a basis set and the shell number.

Parameters:

center	The center number (between 0 and 3 inclusive).
bs	The basis set for this center.
shell	The shell number for this 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.

void sc::DerivCenters::add_omitted	(	int	center,
		const Ref< GaussianBasisSet > &	bs,
		int	shell
	)

Add the omitted center using a basis set and the shell number.

Parameters:

center	The center number (between 0 and 3 inclusive).
bs	The basis set for this center.
shell	The shell number for this center.

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.

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().

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).

int sc::DerivCenters::has_omitted_center

(

)

const [inline]

Returns:

1 if there is an omitted center, otherwise 0.

int sc::DerivCenters::omitted_atom

(

)

const [inline]

Returns:

The atom that is omitted from the integral buffer.

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

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:

• dercent.h