sc_DerivCenters - Man Page

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

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.

Add a center using the atom number.

Parameters

center The center number (between 0 and 3 inclusive).
atom The center within a GaussianBasisSet.

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.

Add the omitted center using the atom number.

Parameters

center The center number (between 0 and 3 inclusive).
atom The center within a GaussianBasisSet.

Parameters

i The computed center index (between 0 and n() - 1, inclusive).

Returns

The atom number.

Referenced by sc::LocalTBGrad< T >::run().

Parameters

i The computed center index (between 0 and n() - 1, inclusive).

Returns

The center number (between 0 and 3, inclusive).

Returns

Returns

The atom that is omitted from the integral buffer.

Referenced by sc::LocalTBGrad< T >::run().

Returns

The center for which integrals where not computed.