Chemistry::QC::GaussianBasis::DerivCentersInterface Interface Reference

The DerivCenters interface allows omitted centers to be specified for derivative integral evaluations. More...

Inheritance diagram for Chemistry::QC::GaussianBasis::DerivCentersInterface:

[legend]List of all members.

Public Member Functions
void	clear ()
	Clear the list of centers.
void	add_center (in long center, in long atom)
	Add a center for which derivatives will be computed.
void	add_omitted (in long center, in long atom)
	Add a center for which derivatives will not be computed.
long	n ()
	Returns the number of unique centers minus one.
long	center (in long i)
	Returns center number.
long	atom (in long i)
	Returns atom number.
long	omitted_center ()
	Returns the omitted center number.
int	has_omitted_center ()
	Returns 1 if there is an omitted center.
long	omitted_atom ()
	Returns atom that is omitted from the integral buffer.
void	set_deriv_atom (in int deriv_atom)
	Set the atom a derivative is taken with respect to.
int	get_deriv_atom ()
	Get the atom a derivative is taken with respect to.

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Detailed Description

The DerivCenters interface allows omitted centers to be specified for derivative integral evaluations.

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

• chem-interface.java

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