sc::DerivCenters(3)

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 (intcenter, const Ref< GaussianBasisSet > &bs, intshell)

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 (intcenter, intatom)

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 (intcenter, const Ref< GaussianBasisSet > &bs, intshell)

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 (intcenter, intatom)

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 (inti) 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 (inti) 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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