Compute Fourier transform of Gaussian Type Orbital. More...
#include <gto_fourier.h>
Public Member Functions | |
GTO_Fourier () | |
Dummy constructor. | |
GTO_Fourier (int l, int m, int n, double zeta) | |
Form 3d Fourier polynomial from x^l * y^m * z^n * exp(-zeta*r^2) | |
~GTO_Fourier () | |
Destructor. | |
void | addterm (const trans3d_t &term) |
Add a term in the contraction. | |
GTO_Fourier | operator+ (const GTO_Fourier &rhs) const |
Addition operator. | |
GTO_Fourier & | operator+= (const GTO_Fourier &rhs) |
Addition operator. | |
std::vector< trans3d_t > | get () const |
Get the expansion in terms. | |
void | print () const |
Print Fourier transform. | |
void | clean () |
std::complex< double > | eval (double px, double py, double pz) const |
Private Attributes | |
std::vector< trans3d_t > | trans |
The terms of the Fourier transformed GTO. | |
Friends | |
GTO_Fourier | operator* (std::complex< double > fac, const GTO_Fourier &rhs) |
Scale Fourier transform of GTO by factor fac. | |
GTO_Fourier | operator* (double fac, const GTO_Fourier &rhs) |
Scale Fourier transform of GTO by factor fac. | |
Compute Fourier transform of Gaussian Type Orbital.
This class contains routines for computing the Fourier transform of Gaussian Type Orbitals using recursion relations.