radial.h File Reference

#include <cmath>
#include <functional>
#include <vector>
#include "hex-arrays.h"
#include "hex-symbandmatrix.h"
#include "hex-special.h"
#include "bspline.h"
#include "gauss.h"
#include "io.h"
#include "parallel.h"

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Data Structures
class	RadialIntegrals
	Class that calculates and manages the radial integrals for given B-spline bases. More...

Macros
#define	EXPANSION_QUADRATURE_POINTS   20
#define	OneElectronMatrixAccessors(M)
#define	OneElectronMatrixArrayAccessors(M)
#define	OneElectronPartialMatrixAccessors(M)

Typedefs
typedef std::function< Complex(Complex)>	CCFunction
typedef std::function< Complex(Complex, Complex)>	C2CFunction

Macro Definition Documentation

EXPANSION_QUADRATURE_POINTS

#define EXPANSION_QUADRATURE_POINTS   20

OneElectronMatrixAccessors

#define OneElectronMatrixAccessors

(

M

)

Value:

SymBandMatrix<Complex> const & M () const { return M##_x_; } \
            SymBandMatrix<Complex> const & M##_x () const { return M##_x_; } \
            SymBandMatrix<Complex> const & M##_y () const { return M##_y_; } \
            Complex M##_x (std::size_t i, std::size_t j) const { return M##_x_(i,j); } \
            Complex M##_y (std::size_t i, std::size_t j) const { return M##_y_(i,j); } \

OneElectronMatrixArrayAccessors

#define OneElectronMatrixArrayAccessors

(

M

)

Value:

SymBandMatrix<Complex> const & M (int L) const { return M##_x_[L]; } \
            SymBandMatrix<Complex> const & M##_x (int L) const { return M##_x_[L]; } \
            SymBandMatrix<Complex> const & M##_y (int L) const { return M##_y_[L]; } \
            Complex M##_x (int L, std::size_t i, std::size_t j) const { return M##_x_[L](i,j); } \
            Complex M##_y (int L, std::size_t i, std::size_t j) const { return M##_y_[L](i,j); } \

OneElectronPartialMatrixAccessors

#define OneElectronPartialMatrixAccessors

(

M

)

Value:

cArrayView M##_x (int L = -1) const \
            { \
                if (L < 0) return M##_x_; \
                std::size_t mi_size = bspline_x_.Nspline() * (2 * bspline_x_.order() + 1) * (bspline_x_.order() + 1); \
                return cArrayView (M##_x_, L * mi_size, mi_size); \
            } \
            cArrayView M##_y (int L = -1) const \
            { \
                if (L < 0) return M##_y_; \
                std::size_t mi_size = bspline_y_.Nspline() * (2 * bspline_y_.order() + 1) * (bspline_y_.order() + 1); \
                return cArrayView (M##_y_, L * mi_size, mi_size); \
            }

Typedef Documentation

C2CFunction

typedef std::function<Complex(Complex,Complex)> C2CFunction

CCFunction

typedef std::function<Complex(Complex)> CCFunction