MPQC 2.3.1
|
Public Member Functions | |
void | init (const Ref< GaussianBasisSet > &, double resolution=1.0, double tolerance=DBL_EPSILON) |
const std::vector< ExtentData > & | contributing_shells (int x, int y, int z) |
Returns the shells that are nonzero at coordinates x, y, z. | |
const std::vector< ExtentData > & | contributing_shells (double x, double y, double z) |
void | print (std::ostream &o=ExEnv::out0()) |
const int * | n () const |
int | n (int ixyz) const |
double | lower (int ixyz) const |
double | upper (int ixyz) const |
double | resolution () const |
const std::vector<ExtentData>& sc::ShellExtent::contributing_shells | ( | int | x, |
int | y, | ||
int | z | ||
) | [inline] |
Returns the shells that are nonzero at coordinates x, y, z.
The shells numbers are in ascending order.