DMRGSCFoptions.h

/*
   CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
   Copyright (C) 2013-2016 Sebastian Wouters

   This program is free software; you can redistribute it and/or modify
   it under the terms of the GNU General Public License as published by
   the Free Software Foundation; either version 2 of the License, or
   (at your option) any later version.

   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.

   You should have received a copy of the GNU General Public License along
   with this program; if not, write to the Free Software Foundation, Inc.,
   51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/

#ifndef DMRGSCFOPTIONS_CHEMPS2_H
#define DMRGSCFOPTIONS_CHEMPS2_H

#include "Options.h"

namespace CheMPS2{
   class DMRGSCFoptions{

      public:
      
         DMRGSCFoptions();
         
         virtual ~DMRGSCFoptions();
         

         bool getDoDIIS() const;
         

         double getDIISGradientBranch() const;
         

         int getNumDIISVecs() const;
         

         bool getStoreDIIS() const;
         

         string getDIISStorageName() const;
         

         int getMaxIterations() const;
         

         double getGradientThreshold() const;
         

         bool getStoreUnitary() const;
         

         string getUnitaryStorageName() const;
         

         bool getStateAveraging() const;
         

         int getWhichActiveSpace() const;
         

         bool getDumpCorrelations() const;
         

         bool getStartLocRandom() const;


         void setDoDIIS(const bool DoDIIS_in);
         

         void setDIISGradientBranch(const double DIISGradientBranch_in);
         

         void setNumDIISVecs(const int NumDIISVecs_in);
         

         void setStoreDIIS(const bool StoreDIIS_in);
         

         void setDIISStorageName(const string DIISStorageName_in);
         

         void setMaxIterations(const int MaxIterations_in);
         

         void setGradientThreshold(const double GradientThreshold_in);
         

         void setStoreUnitary(const bool StoreUnitary_in);
         

         void setUnitaryStorageName(const string UnitaryStorageName_in);
         

         void setStateAveraging(const bool StateAveraging_in);
         

         void setWhichActiveSpace(const int WhichActiveSpace_in);
         

         void setDumpCorrelations(const bool DumpCorrelations_in);
         

         void setStartLocRandom(const bool StartLocRandom_in);
         
      private:
      
         //See class information
         bool   DoDIIS;
         double DIISGradientBranch;
         int    NumDIISVecs;
         bool   StoreDIIS;
         string DIISStorageName;
         
         int    MaxIterations;
         double GradientThreshold;
         bool   StoreUnitary;
         string UnitaryStorageName;
         bool   StateAveraging;
         
         int    WhichActiveSpace;
         bool   DumpCorrelations;
         bool   StartLocRandom;
         
   };
}

#endif