include/ewalena/numerics/basis_sto.h

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// -------------------------------------------------------------------
// @author Toby D. Young
// @version $Id: basis_sto.h 702 2012-02-13 02:08:58Z oneliefleft $
//
// Copyright 2012 namespace ewalena authors. All rights reserved.
//
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// modification, are permitted provided that the following conditions
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//
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#include <ewalena/numerics/basis_base.h>

#ifndef __ewalena_basis_sto_h
#define __ewalena_basis_sto_h

#ifdef EWALENA_HAVE_CONFIG_H
#include <ewalena/base/config.h>
#endif

#include <ewalena/base/utilities.h>
#include <ewalena/base/orbital_type.h>
#include <ewalena/numerics/spherical_harmonic_function.h>


namespace ewalena
{
  template <int dim, typename ValueType = double>
    class SlaterTypeOrbital
    : 
    public BasisBase<dim, ValueType> 
    {
    public:
    
    SlaterTypeOrbital () /* const unsigned int n_contractions */
    :
    BasisBase<3, ValueType> (BasisData<ValueType> ("Slater-type orbital"))
    {};
    
    ~SlaterTypeOrbital ();
    
    void reinit_alpha (const ValueType &alpha);
    
    ValueType value (const OrbitalType           &orbital,
                     const Point<dim, ValueType> &p);
    
    ValueType radial_value (const OrbitalType           &orbital,
                            const Point<dim, ValueType> &p) const;
    
    ValueType radial_grad (const Point<dim, ValueType> &p) const;
    
    ValueType radial_laplacian (const Point<dim, ValueType> &p) const;
    
    ValueType alpha () const;
    
    private:
    
    ValueType __alpha;
    
    
    }; /* SlaterTypeOrbital */


  /*-------------- Inline and Other Functions -----------------------*/
  
} /* namespace ewalena */

#endif /* __ewalena_basis_gto_h */