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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:

Inheritance graph
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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.

Detailed Description

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


The documentation for this interface was generated from the following file:
Generated on Mon Jun 4 13:03:04 2007 for cca-chem-generic by  doxygen 1.3.9.1