NAME
sc::DerivCenters -
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).
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.
Author
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