#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 |
|
Add a center using the atom number.
|
|
Add a center using a basis set and the shell number.
|
|
Add the omitted center using the atom number.
|
|
Add the omitted center using a basis set and the shell number.
|
|
|
|
|
|
|
|
|
|
|