fts/compressor/LrCompressor.h

#ifndef RP_LR_COMPRESSOR_H
#define RP_LR_COMPRESSOR_H
 
/*
* PSCF - Polymer Self-Consistent Field
*
* Copyright 2015 - 2025, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include <pscf/math/IntVec.h>                     // member
#include <util/containers/DArray.h>               // member
#include <util/misc/Timer.h>                      // member
 
namespace Pscf {
namespace Rp {
 
   using namespace Util;

   template <int D, class T>
   class LrCompressor : public T::Compressor
   {
 
   public:

      void readParameters(std::istream& in);

      void setup();

      int compress();

      void outputTimers(std::ostream& out) const;

      void clearTimers();
 
   protected:

      LrCompressor(typename T::System& system);

      ~LrCompressor() = default;
 
      // Inherited protected members
      using CompressorT = typename T::Compressor;
      using CompressorT::mdeCounter_;
      using CompressorT::system;
 
   private:
 
      using RFieldT = typename T::RField;
      using RFieldDftT = typename T::RFieldDft;
      using FFTT = typename T::FFT;
 
      // IntraCorrelation object
      typename T::IntraCorrelation intra_;
 
      // Template w Field used in update function
      DArray< RFieldT > wFieldTmp_;
 
      // Residual in real space
      RFieldT resid_;
 
      // Residual in Fourier space
      RFieldDftT residK_;
 
      // Intramolecular correlation in Fourier space
      RFieldT intraCorrelationK_;
 
      // Dimensions of wavevector mesh in real-to-complex transform
      IntVec<D> kMeshDimensions_;
 
      // Timers for analyzing performance
      Timer timerTotal_;
      Timer timerMDE_;
 
      // Type of error criterion used to test convergence
      std::string errorType_;
 
      // Error tolerance
      double epsilon_;
 
      // Current iteration counter
      int itr_;
 
      // Maximum number of iterations
      int maxItr_;
 
      // Total iteration counter
      int totalItr_;
 
      // Verbosity level
      int verbose_;
 
      // Has required memory been allocated?
      bool isAllocated_;
 
      // Has the IntraCorrelation been calculated?
      bool isIntraCalculated_;
 
      // Private member functions

      void computeResidual();

      void updateWFields();

      double computeError(int verbose);

      void outputToLog();
 
   };
 
} // namespace Rp
} // namespace Pscf
#endif