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AtomCenteredSphericalFunctionBase.h
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AtomCenteredSphericalFunctionBase.h
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// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2022 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_ATOMCENTEREDSPHERICALFUNCTIONBASE_H
#define DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBASE_H
#include <vector>
#include <boost/math/quadrature/gauss_kronrod.hpp>
namespace dftfe
{
class AtomCenteredSphericalFunctionBase
{
public:
/**
* @brief Computes the Radial Value of the Function at distance r
* @param[in] r radial distance
* @return function value at distance r
*/
virtual double
getRadialValue(double r) const = 0;
// The following functions need not be re-defined in the
// derived classes. So it is being defined in this class
/**
* @brief returns the l-quantum number associated with the spherical function
* @return Quantum number l
*/
unsigned int
getQuantumNumberl() const;
/**
* @brief COmputes the Radial-Integral value
* @return Result of the radial-integration of the spherical function from d_rmin to d_cutOff
*/
double
getIntegralValue() const;
/**
* @brief Returns the maximum radial distance
* @return Cutoff distance
*/
double
getRadialCutOff() const;
/**
* @brief Checks if the data is present
* @return True if function is present, false if not.
*/
bool
isDataPresent() const;
/**
* @brief Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r
* @param[in] r radial distance
* @return vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r.
*/
virtual std::vector<double>
getDerivativeValue(double r) const = 0;
protected:
double d_cutOff;
unsigned int d_lQuantumNumber;
bool d_DataPresent;
}; // end of class AtomCenteredSphericalFunctionBase
} // end of namespace dftfe
#endif // DFTFE_ATOMCENTEREDSPHERICALFUNCTIONBASE_H