AtomPseudoWavefunctions.h

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// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2025 The Regents of the University of Michigan and DFT-FE
// authors.
//
// This file is part of the DFT-FE code.
//
// The DFT-FE code is free software; you can use it, redistribute
// it, and/or modify it under the terms of the GNU Lesser General
// Public License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
// The full text of the license can be found in the file LICENSE at
// the top level of the DFT-FE distribution.
//
// ---------------------------------------------------------------------
//
// @author  Vishal Subramanian, Kartick Ramakrishnan, Sambit Das
//
 
#ifndef DFTFE_ATOMPSEUDOWAVEFUNCTIONS_H
#define DFTFE_ATOMPSEUDOWAVEFUNCTIONS_H
 
#include "AtomCenteredSphericalFunctionBase.h"
#include "string"
 
#include <boost/math/special_functions/spherical_harmonic.hpp>
#include <boost/math/special_functions/laguerre.hpp>
 
#include <vector>
#include <array>
#include <cmath>
#include <fstream>
#include <iostream>
#include <sstream>
#include <functional>
#include <fileReaders.h>
#include <dftParameters.h>
#include <dftUtils.h>
#include <interpolation.h>
#include <headers.h>
#include <deal.II/grid/tria.h>
 
namespace dftfe
{
  class AtomPseudoWavefunctions : public AtomCenteredSphericalFunctionBase
  {
  public:
    AtomPseudoWavefunctions(std::string  filename,
                            unsigned int n,
                            unsigned int l);
 
    double
    getRadialValue(double r) const override;
 
    unsigned int
    getQuantumNumbern() const;
 
    double
    getrMinVal() const;
 
  private:
    unsigned int d_nQuantumNumber;
    unsigned int d_lQuantumNumber;
    double       d_rMin;
 
    alglib::spline1dinterpolant d_radialSplineObject;
  };
 
} // end of namespace dftfe
 
#endif // DFTFE_ATOMPSEUDOWAVEFUNCTIONS_H