MPQC
2.3.1
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DerivCenters keeps track the centers that derivatives are taken with respect to. More...
#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 |
DerivCenters keeps track the centers that derivatives are taken with respect to.
void sc::DerivCenters::add_center | ( | int | center, |
const Ref< GaussianBasisSet > & | bs, | ||
int | shell | ||
) |
Add a center using a basis set and the shell number.
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.
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.
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.
center | The center number (between 0 and 3 inclusive). |
atom | The center within a GaussianBasisSet. |
int sc::DerivCenters::atom | ( | int | i | ) | const [inline] |
i | The computed center index (between 0 and n() - 1, inclusive). |
Referenced by sc::LocalTBGrad< T >::run().
int sc::DerivCenters::center | ( | int | i | ) | const [inline] |
i | The computed center index (between 0 and n() - 1, inclusive). |
int sc::DerivCenters::has_omitted_center | ( | ) | const [inline] |
int sc::DerivCenters::omitted_atom | ( | ) | const [inline] |
Referenced by sc::LocalTBGrad< T >::run().
int sc::DerivCenters::omitted_center | ( | ) | const [inline] |