QMCElectronNucleusCuspParameters.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 QMCElectronNucleusCuspParameters_H
#define QMCElectronNucleusCuspParameters_H

#include <iostream>

#include "Polynomial.h"
#include "Complex.h"
#include "Array2D.h"
#include <math.h>

using namespace std;

class QMCElectronNucleusCuspParameters
{
 private:
  double rc;

  Polynomial alpha;

  Polynomial idealCurve;

  double C;

  bool noC;

  int sgn0;

  double sigma_sq;

  double phi0;

  double n0;

  int Z;

  double Zeff;

  Array2D<qmcfloat> orbitalCoefficients;

  void evaluateOriginalOrbital(double x, double y, double z, double r,
                               double& orig_value, double& orig_gradx, double& orig_grady, double& orig_gradz,
                               double& orig_laplacian);
  void evaluateOriginalOrbital(double x, double y, double z, double r,
                               double& orig_value);

  void evaluateReplacementOrbital(double x, double y, double z, double r,
                                  double& rep_value, double& rep_gradx, double& rep_grady, double& rep_gradz,
                                  double& rep_laplacian);
  void evaluateReplacementOrbital(double x, double y, double z, double r,
                                  double& rep_value);

  double calculateLocalEnergy(double r, bool rIsZero);

  void calculateSigmaSq();

  void findMaxDeviation(double lower, double upper, bool lowerBoundZero, 
                        double& max);

 public:

  QMCElectronNucleusCuspParameters();

  void replaceOrbitalValues(double x, double y, double z, double r,
                            double& orb_value, double& orb_gradx, double& orb_grady, double& orb_gradz,
                            double& orb_laplacian);
  void replaceOrbitalValues(double x, double y, double z, double r,
                            double& orb_value);

  void fitReplacementOrbital(double temp_phi0);

  void initialize(const Array2D<qmcfloat>& temp_OrbitalCoefficients, 
double temp_n0, double temp_rc, const Polynomial& temp_idealCurve, int temp_Z);

  double get_rc();

  void set_rc(double temp_rc);

  double getSigmaSq();

  void operator=(const QMCElectronNucleusCuspParameters& rhs);

  void printParameters();

  friend ostream& operator <<(ostream& strm, QMCElectronNucleusCuspParameters &rhs);
};

#endif

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