QMcBeaver: QMCDansWalkerInitialization.h Source File

00001 #ifndef QMCDansWalkerInitialization_H
00002 #define QMCDansWalkerInitialization_H
00003 
00004 #include "QMCInput.h"
00005 #include "QMCInitializeWalker.h"
00006 #include "CubicSpline.h"
00007 #include "AngleDistributions.h"
00008 #include "RadialDistributions.h"
00009 
00010 #include "Array1D.h"
00011 #include "Array2D.h"
00012 
00013 #include "Random.h"
00014 
00015 #include <fstream>
00016 #include <string>
00017 
00018 class QMCDansWalkerInitialization : public QMCInitializeWalker
00019 {
00020  public:
00021   
00022   ~QMCDansWalkerInitialization();
00023 
00028   QMCDansWalkerInitialization(QMCInput * input);
00029 
00034   Array2D<double> initializeWalkerPosition();
00035 
00036  private:
00037 
00038   QMCInput * Input;
00039 
00044   static Array1D<CubicSpline> phiSplines;
00045 
00051   static Array1D<int> phiSplinesMade;
00052 
00057   static Array1D<CubicSpline> thetaSplines;
00058 
00064   static Array1D<int> thetaSplinesMade;
00065 
00070   static Array2D<CubicSpline> radialSplines;
00071 
00077   static Array2D<int> radialSplinesMade;
00078 
00083   static Array1D<double> x_array;
00084 
00085   static void initializeArrays();
00086 
00087   static bool arraysInitialized;
00088 
00098   Array2D<double> dist_energy_level(int Z, int n, int nalpha, int nbeta);
00099 
00105   Array2D<int> assign_electrons_to_nuclei();
00106 
00116   Array2D<double> dist_center(int atomic_charge, int n_e, int n_a, int n_b);
00117 
00125   double generatePhiCoordinate(int index);
00126 
00133   double generateThetaCoordinate(int index);
00134 
00143   Array1D<double> generateRadialDistances(int Z,int n,int nelecs);
00144 
00145 };
00146 
00147 #endif