sc::ShellExtent

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 (intx, 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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