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GTO_Fourier Class Reference

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_Fourieroperator+= (const GTO_Fourier &rhs)
 Addition operator.
 
std::vector< trans3d_tget () 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_ttrans
 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.
 

Detailed Description

Compute Fourier transform of Gaussian Type Orbital.

This class contains routines for computing the Fourier transform of Gaussian Type Orbitals using recursion relations.

Author
Susi Lehtola
Date
2011/05/10 15:32

The documentation for this class was generated from the following files: