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 (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::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::atom (int i) const [inline]
- Parameters:
i The computed center index (between 0 and n() - 1, inclusive).
- Returns:
The atom number.
- int sc::DerivCenters::has_omitted_center () const [inline]
- Returns:
1 if there is an omitted center, otherwise 0.
- int sc::DerivCenters::omitted_center () const [inline]
- Returns:
The center for which integrals where not computed.
- int sc::DerivCenters::omitted_atom () const [inline]
- Returns:
The atom that is omitted from the integral buffer.
Author
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