extent.h
//
// extent.h
//
#ifndef _chemistry_qc_basis_extent_h
#define _chemistry_qc_basis_extent_h
#ifdef __GNUC__
#pragma interface
#endif
#include <vector>
#include <float.h>
#include <chemistry/qc/basis/basis.h>
namespace sc {
struct ExtentData {
int shell;
double bound;
ExtentData() {}
ExtentData(int s, double b): shell(s), bound(b) {}
};
class ShellExtent: public RefCount {
double lower_[3];
double resolution_;
int n_[3];
std::vector<ExtentData> *contributing_shells_;
std::vector<ExtentData> null_;
std::vector<ExtentData> &data(int *b);
double distance(double loc, int axis, int origin, int point);
std::vector<ExtentData> &data(int x, int y, int z);
public:
ShellExtent();
~ShellExtent();
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)
{ return data(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 { return n_; }
int n(int ixyz) const { return n_[ixyz]; }
double lower(int ixyz) const { return lower_[ixyz]; }
double upper(int ixyz) const { return resolution_*n_[ixyz] + lower_[ixyz]; }
double resolution() const { return resolution_; }
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: