man sc::DerivCenters (3): DerivCenters keeps track the centers that derivatives are taken with respect to.

SYNOPSIS

#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, 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_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_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.

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.

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).