sc_DerivCenters3
Derivcenters keeps track the centers that derivatives are taken with respect to.
Usage
#include <dercent.h>
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
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::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.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.