mpqc-docs/v2/extent_8h_source.html

//

// 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: