32 #ifndef _chemistry_qc_basis_dercent_h 33 #define _chemistry_qc_basis_dercent_h 35 #include <chemistry/qc/basis/basis.h> 82 int n()
const {
return ncenter_; }
87 int center(
int i)
const {
return center_[i]; }
91 int atom(
int i)
const {
return atom_[i]; }
void add_omitted(int center, const Ref< GaussianBasisSet > &bs, int shell)
Add the omitted center using a basis set and the shell number.
int omitted_atom() const
Definition: dercent.h:100
int center(int i) const
Definition: dercent.h:87
int has_omitted_center() const
Definition: dercent.h:94
void clear()
Clear the list of centers.
int n() const
The number of centers for which derivatives have been computed.
Definition: dercent.h:83
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition: dercent.h:41
int omitted_center() const
Definition: dercent.h:97
void add_center(int center, const Ref< GaussianBasisSet > &bs, int shell)
Add a center using a basis set and the shell number.
int atom(int i) const
Definition: dercent.h:91
DerivCenters()
Construct a new, empty DerivCenters object.