table of contents
sc::ShellExtent(3) | MPQC | sc::ShellExtent(3) |
NAME¶
sc::ShellExtent
SYNOPSIS¶
Inherits sc::RefCount.
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
Additional Inherited Members¶
Member Function Documentation¶
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.
Author¶
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Fri Dec 2 2022 | Version 2.3.1 |