5 #ifndef _chemistry_qc_basis_extent_h 6 #define _chemistry_qc_basis_extent_h 15 #include <chemistry/qc/basis/basis.h> 23 ExtentData(
int s,
double b): shell(s), bound(b) {}
30 std::vector<ExtentData> *contributing_shells_;
31 std::vector<ExtentData> null_;
33 std::vector<ExtentData> &data(
int *b);
34 double distance(
double loc,
int axis,
int origin,
int point);
35 std::vector<ExtentData> &data(
int x,
int y,
int z);
40 double resolution = 1.0,
double tolerance = DBL_EPSILON);
44 {
return data(x,y,z); }
47 const int *n()
const {
return n_; }
48 int n(
int ixyz)
const {
return n_[ixyz]; }
49 double lower(
int ixyz)
const {
return lower_[ixyz]; }
50 double upper(
int ixyz)
const {
return resolution_*n_[ixyz] + lower_[ixyz]; }
51 double resolution()
const {
return resolution_; }
The base class for all reference counted objects.
Definition: ref.h:194
static std::ostream & out0()
Return an ostream that writes from node 0.
const std::vector< ExtentData > & contributing_shells(int x, int y, int z)
Returns the shells that are nonzero at coordinates x, y, z.
Definition: extent.h:43