QMCNuclearForces.h

Go to the documentation of this file.

/*
  Copyright (c) Amos G. Anderson 2006
  Distributed under GNU general public license (GPL)
  No guarantee or warantee regarding usability or stability is expressed or implied.
  nitroamos@gmail.com
*/

#ifndef QMCNuclearForces_H
#define QMCNuclearForces_H

#include <iostream>

#include "Array1D.h"
#include "Array2D.h"
#include "QMCInput.h"
#include "Random.h"
#include "CubicSpline.h"
#include "QMCWalkerData.h"
#include "fastfunctions.h"

using namespace std;

class QMCNuclearForces
{
 public:
  QMCNuclearForces();
  ~QMCNuclearForces(); 
  
  void initialize(QMCInput *input);
  
  void evaluate(Array1D< QMCWalkerData *> &walkerData, 
                Array1D<Array2D<double> * > &xData, int num);
  
  void evaluate(QMCWalkerData &walkerData, Array2D<double> &xData);

  double getTemperTerm(int nuc, int q, double r);

  void calcCoefficients(int whichNucleus);
  
  void waveMemorization(int whichNucleus, int numKnots, double radialCutoff);
  
  void calculateNuclearContributions();
  
  void getDensities(Array2D<double> & X, Array1D<qmcfloat> & densities);
  
  void printCubeLengths(Array2D<double> & points);

  void printPoints(Array2D<double> & points);
  
  void generateCube(Array2D<double> & cube, double length);

  void randomlyRotate(Array2D<double> & points, double scale);
  
  static int getNumBins()
    {
      return 100;
    }
  
  void operator=( const QMCNuclearForces & rhs );
  
 private:
  QMCInput *Input;
  QMCBasisFunction *BF;
  QMCWavefunction  *WF;
  
  double fittingWeightM;

  double numSamplesPerArea;

  Array1D<int> numPolyBasisF;//nuc

  Array2D< Array1D<double> > basisCoeffs;//(nuc,q), index

  Array1D< Array1D<double> > radialPoints;

  Array2D< Array1D<double> > waveValuesHF;// (nuc,kind), radial index

  Array2D< CubicSpline > waveValuesHFSpline;// (nuc,kind), radial index

  Array2D<double> nucleusContributions;

  Array2D<qmcfloat> orbitals;

  Array2D<qmcfloat> Chi;

  CubicSpline spliner;
};

#endif

---