sc_DerivCenters man page

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, 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.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC