QMcBeaver: QMCMikesBetterWalkerInitialization.h Source File

00001 //            QMcBeaver
00002 //
00003 //         Constructed by 
00004 //
00005 //     Michael Todd Feldmann 
00006 //              and 
00007 //   David Randall "Chip" Kent IV
00008 //
00009 // Copyright 2000.  All rights reserved.
00010 //
00011 // drkent@users.sourceforge.net mtfeldmann@users.sourceforge.net
00012 
00013 #ifndef QMCMikesBetterWalkerInitialization_H
00014 #define QMCMikesBetterWalkerInitialization_H
00015 
00016 #include "QMCInput.h"
00017 #include "QMCInitializeWalker.h"
00018 #include "Random.h"
00019 #include "AtomicOrbitalInverter.h"
00020 
00021 using namespace std;
00022 
00031 class QMCMikesBetterWalkerInitialization : public QMCInitializeWalker
00032 {
00033 public:
00039   QMCMikesBetterWalkerInitialization( QMCInput *input );
00040 
00041 
00042   Array2D<double> initializeWalkerPosition();
00043 
00044 private:
00045   QMCInput *Input;
00046   AtomicOrbitalInverter AOI;
00047 
00048   Array3D<double> initializeBunchOfWalkersPosition();
00049   Array2D<double> FindBestWalker(Array3D<double> &bunchR);
00050   void FixConstraints(Array2D<double> &Occupations);
00051   double ObjectiveFunctionForWalkers(Array3D<double> &bunchR,Array2D<double> &Occupations);
00052   void GradObjectiveFunctionForWalkers(Array3D<double> &bunchR,
00053                                   Array2D<double> &Occupations,
00054                                   Array2D<double> &GradOccupations);
00055   void BoundGradOccupations(Array2D<double> &GradOccupations,double bound);
00056   void MoveOccupations(Array2D<double> &Occupations,
00057                        Array2D<double> &GradOccupations,
00058                        double dr);
00059   double Energy_parallel(double r);
00060   double Energy_opposite(double r);
00061   double Energy_el_nuclr(double r, int charge);
00062 };
00063 
00064 #endif