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

int atom (int i) const
 
Parameters:
i The computed center index (between 0 and n() - 1, inclusive).

int has_omitted_center () const
 
Returns:
1 if there is an omitted center, otherwise 0.

int omitted_center () const
 
Returns:
The center for which integrals where not computed.

int omitted_atom () const
 
Returns:
The atom that is omitted from the integral buffer.


Detailed Description

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


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::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::atom ( int  i  )  const [inline]

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

Returns:
The atom number.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:48 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.