QMcBeaver: QMCObjectiveFunction.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 QMCObjectiveFunction_H
00014 #define QMCObjectiveFunction_H
00015 
00016 #include <iostream>
00017 #include <string>
00018 
00019 #include "Array1D.h"
00020 #include "Array2D.h"
00021 #include "QMCObjectiveFunctionResult.h"
00022 #include "QMCProperties.h"
00023 #include "QMCReadAndEvaluateConfigs.h"
00024 
00025 using namespace std;
00026 
00035 class QMCObjectiveFunction
00036 {
00037  public:  
00044   void initialize(QMCInput *input, int configsToSkip);
00045 
00054   QMCObjectiveFunctionResult evaluate(Array1D<double> &params);
00055 
00065   Array1D< QMCObjectiveFunctionResult > evaluate(Array1D< Array1D<double> > &
00066                                                  params);
00067   
00076   Array1D<double> grad(Array1D<double> & params);
00077 
00087   Array1D< Array1D<double> > grad(Array1D< Array1D<double> > & params);
00088  
00089  private:
00090   QMCInput *Input;
00091 
00092   QMCReadAndEvaluateConfigs RAEC;
00093   
00094   void numerical_grad(Array1D<double> & Params, Array1D<double> & GRAD);
00095 };
00096 
00097 #endif