ConvergenceScheme.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 CONVERGENCESCHEME_CHEMPS2_H
#define CONVERGENCESCHEME_CHEMPS2_H

#include "Options.h"

namespace CheMPS2{
   class ConvergenceScheme{

      public:


         ConvergenceScheme(const int num_instructions);

         virtual ~ConvergenceScheme();


         int get_number() const;


         void set_instruction(const int instruction, const int D, const double energy_conv, const int max_sweeps, const double noise_prefactor, const double davidson_rtol);
         

         void setInstruction(const int instruction, const int D, const double energy_conv, const int max_sweeps, const double noise_prefactor){
            set_instruction( instruction, D, energy_conv, max_sweeps, noise_prefactor, CheMPS2::DAVIDSON_DMRG_RTOL );
         }


         int get_D(const int instruction) const;


         double get_energy_conv(const int instruction) const;


         int get_max_sweeps(const int instruction) const;


         double get_noise_prefactor(const int instruction) const;


         double get_dvdson_rtol(const int instruction) const;

      private:

         //The number of instructions
         int num_instructions;

         //Number of renormalized states
         int * num_D;

         //Energy convergence thresholds
         double * energy_convergence;

         //Maximum number of sweeps per instruction
         int * num_max_sweeps;

         //The noise prefactor for each instruction
         double * noise_prefac;

         //The Davidson residual tolerance for each instruction
         double * dvdson_rtol;

   };
}

#endif