QMCElectronNucleusCusp.h

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//            QMcBeaver
//
//         Constructed by 
//
//     Michael Todd Feldmann 
//              and 
//   David Randall "Chip" Kent IV
//
// Copyright 2000.  All rights reserved.
//
// drkent@users.sourceforge.net mtfeldmann@users.sourceforge.net

#ifndef QMCElectronNucleusCusp_H
#define QMCElectronNucleusCusp_H

#include <iostream>

#include "Array1D.h"
#include "Array2D.h"
#include "QMCInput.h"
#include "QMCElectronNucleusCuspParameters.h"
#include "QMCBasisFunction.h"
#include "QMCBasisFunctionCoefficients.h"
#include "QMCMolecule.h"
#include "Polynomial.h"
#include <math.h>

using namespace std;

class QMCElectronNucleusCusp
{
 private:

  QMCInput* Input;

  Array2D<QMCElectronNucleusCuspParameters> ORParams;

  Array2D<qmcfloat> ORWF_coeffs;

  QMCBasisFunction* BF;
  QMCBasisFunctionCoefficients* BF_coeffs;
  QMCMolecule* Molecule;

  Array2D<qmcfloat> sTypeCoeffs;

  Polynomial idealCurve;

  Array1D<double> idealCurveParams;

  int Z;

  int norbitals,natoms;

  double rc;

  double n0;

  void determineRc();
  
  void setSTypeCoeffs(int nuc, int orb);

  double getOrigLocalEnergy(double r_orig);

  double evaluateOrigOrbital(double r_orig);

  double getOrigGradient(double r_orig);

  QMCElectronNucleusCuspParameters fitOrbitalParameters();

 public:

  QMCElectronNucleusCusp();

  void initialize(QMCInput* input, const Array2D<qmcfloat>& WFCoeffs);
  
  void replaceCusps(Array2D<double> & X,
                    int Start, int Stop,
                    Array2D<qmcfloat> & D, 
                    Array2D<qmcfloat> & GradX,
                    Array2D<qmcfloat> & GradY,
                    Array2D<qmcfloat> & GradZ,
                    Array2D<qmcfloat> & Laplacian_D);

  void replaceCusps(Array2D<double> & X,
                    int Start, int Stop,
                    Array2D<qmcfloat> & D);
  void fitReplacementOrbitals();

  void operator=(const QMCElectronNucleusCusp& rhs);

  friend ostream& operator <<(ostream& strm, QMCElectronNucleusCusp &rhs);
};
#endif

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