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DerivCenters Class Reference

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

#include <dercent.h>

List of all members.

Public Methods
	DerivCenters ()
	These are used by the Integral specializations to initializes the DerivCenters structure.
void	clear ()
	Clear the list of centers.
void	add_center (int center, const Ref< GaussianBasisSet > &, int shell)
	Add a center for which derivatives will be computed.
void	add_omitted (int center, const Ref< GaussianBasisSet > &, int shell)
	Add a center for which derivatives will not be computed.
void	add_center (int center, int atom)
	Add a center for which derivatives will be computed.
void	add_omitted (int center, int atom)
	Add a center for which derivatives will not be computed.
int	n () const
	The number of unique centers minus one.
int	center (int i) const
	The center number.
int	atom (int i) const
	The atom number.
int	omitted_center () const
	The center that is omitted from the integral buffer.
int	has_omitted_center () const
	Returns 1 if there is an omitted center.
int	omitted_atom () const
	The atom that is omitted from the integral buffer.

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Detailed Description

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

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

• dercent.h

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