QMCBasisFunction.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

/**************************************************************************
This SOFTWARE has been authored or contributed to by an employee or 
employees of the University of California, operator of the Los Alamos 
National Laboratory under Contract No. W-7405-ENG-36 with the U.S. 
Department of Energy.  The U.S. Government has rights to use, reproduce, 
and distribute this SOFTWARE.  Neither the Government nor the University 
makes any warranty, express or implied, or assumes any liability or 
responsibility for the use of this SOFTWARE.  If SOFTWARE is modified 
to produce derivative works, such modified SOFTWARE should be clearly 
marked, so as not to confuse it with the version available from LANL.   

Additionally, this program is free software; you can distribute it and/or 
modify it under the terms of the GNU General Public License. Accordingly, 
this program is  distributed in the hope that it will be useful, but WITHOUT 
ANY WARRANTY;  without even the implied warranty of MERCHANTABILITY or 
FITNESS FOR A  PARTICULAR PURPOSE.  See the GNU General Public License 
for more details. 
**************************************************************************/


#ifndef QMCBasisFunction_H
#define QMCBasisFunction_H

#include <math.h>
#include <iostream>

#include "CubicSplineWithGeometricProgressionGrid.h"
#include "QMCBasisFunctionCoefficients.h"
#include "QMCMolecule.h"
#include "QMCFlags.h"
#include "Array1D.h"
#include "Array2D.h"

using namespace std;


class QMCBasisFunction
{
public:
  friend class QMCPsiPotential;
  QMCBasisFunction();
  
  void initialize(QMCFlags * flags, QMCMolecule * molecule);
  
  void evaluateBasisFunctions(Array2D<double>& X,
                              Array2D<qmcfloat>& chi_value);

  void angularGrid(Array2D<double>& grid,
                   int nuc,
                   Array2D< Array1D<double> > & angularCi);

  void QMCBasisFunction::basisFunctionsOnGrid(Array2D<double>& grid,
                                              int nuc,
                                              Array2D< Array1D<double> > & angularCi,
                                              Array2D<qmcfloat>& chi_val);

  void evaluateBasisFunctions(Array2D<double>& X, int start, int stop,
                              Array2D<qmcfloat>& chi_value,
                              Array2D<qmcfloat>& chi_grx,
                              Array2D<qmcfloat>& chi_gry,
                              Array2D<qmcfloat>& chi_grz,
                              Array2D<qmcfloat>& chi_laplacian);
  
  void operator=( const QMCBasisFunction & rhs );
  
  void read(string runfile);
  
  friend istream& operator >>(istream& strm,  
                              QMCBasisFunction &rhs);
  
  friend ostream& operator <<(ostream& strm,QMCBasisFunction& rhs);
  
  int getNumberBasisFunctions(int i);
  
  QMCBasisFunctionCoefficients* getBFCoeffs(int i);

protected:  
  QMCFlags *flags;
  QMCMolecule *Molecule;
  
  int N_BasisFunctions;
  
  Array1D<QMCBasisFunctionCoefficients> BFCoeffs;  // Container for Coeffs

  Array1D <double> Xcalc;      // e position relative to nucleus 
  
  Array2D<int> BFLookupTable;   // Lookup Table to select a BF
                                // BFLookupTable[BF_number][0=atom#,1=orb#]
private:  
  static double radialFunction(QMCBasisFunctionCoefficients& BFC,
                               int orbital, double r_sq);
  
  static double radialFunctionFirstDerivative(QMCBasisFunctionCoefficients& BFC,
                                              int orbital, double r_sq);
  
  static double radialFunctionSecondDerivative(QMCBasisFunctionCoefficients& BFC,
                                               int orbital, double r_sq);
  
  Array2D<CubicSplineWithGeometricProgressionGrid> RadialFunctionInterpolation;
  
  Array2D<CubicSplineWithGeometricProgressionGrid> 
    RadialFunctionFirstDerivativeInterpolation;
  
  Array2D<CubicSplineWithGeometricProgressionGrid> 
    RadialFunctionSecondDerivativeInterpolation;
  
  bool use_radial_interpolation;
  
  void initializeInterpolations();
  
  void initializeInterpolation(int bfc_number,int orbital, 
                               CubicSplineWithGeometricProgressionGrid & S,
                               int whichDerivative);
  
};

#endif

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