table of contents
sc::DerivCenters(3) | MPQC | 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
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
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
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
atom The center within a GaussianBasisSet.
int sc::DerivCenters::atom (int i) const [inline]¶
Parameters
Returns
Referenced by sc::LocalTBGrad< T >::run().
int sc::DerivCenters::center (int i) const [inline]¶
Parameters
Returns
int sc::DerivCenters::has_omitted_center () const [inline]¶
Returns
int sc::DerivCenters::omitted_atom () const [inline]¶
Returns
Referenced by sc::LocalTBGrad< T >::run().
int sc::DerivCenters::omitted_center () const [inline]¶
Returns
Author¶
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Sun Oct 4 2020 | Version 2.3.1 |