rpg/scft/iterator/AmIteratorBasis.h

#ifndef RPG_AM_ITERATOR_BASIS_H
#define RPG_AM_ITERATOR_BASIS_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 "Iterator.h"                        // base class argument
#include <pscf/iterator/AmIteratorTmpl.h>    // base class template
#include <pscf/iterator/AmbdInteraction.h>   // member variable
#include <util/containers/DArray.h>          // base class argument
#include <util/containers/RingBuffer.h>      // method input variable
 
namespace Pscf {
namespace Rpg
{
 
   template <int D>
   class System;
 
   using namespace Util;

   template <int D>
   class AmIteratorBasis
      : public AmIteratorTmpl< Iterator<D>, DArray<double> >
   {
 
   public:

      AmIteratorBasis(System<D>& system);
 
      ~AmIteratorBasis();

      void readParameters(std::istream& in);

      void outputTimers(std::ostream& out) const;
 
      // Inherited public member functions
      using AmIteratorTmpl<Iterator<D>, DArray<double> >::solve;
      using AmIteratorTmpl<Iterator<D>, DArray<double> >::clearTimers;
      using Iterator<D>::isFlexible;
      using Iterator<D>::flexibleParams;
      using Iterator<D>::setFlexibleParams;
      using Iterator<D>::nFlexibleParams;
      using Iterator<D>::stress;
 
   protected:
 
      // Inherited protected members
      using ParamComposite::readOptional;
      using ParamComposite::readParamCompositeOptional;
      using ParamComposite::readOptionalFSArray;
      using ParamComposite::setClassName;
      using AmIteratorTmpl<Iterator<D>, DArray<double> >::verbose;
      using AmIteratorTmpl<Iterator<D>, DArray<double> >::residual;
      using Iterator<D>::system;
      using Iterator<D>::isSymmetric_;
      using Iterator<D>::isFlexible_;
      using Iterator<D>::flexibleParams_;

      void setup(bool isContinuation);
 
   private:

      AmbdInteraction interaction_;

      double scaleStress_;

      void setEqual(DArray<double>& a, DArray<double> const & b);

      double dotProduct(DArray<double> const & a, DArray<double> const & b);

      double maxAbs(DArray<double> const & hist);

      void updateBasis(RingBuffer< DArray<double> > & basis, 
                       RingBuffer< DArray<double> > const & hists);

      void addHistories(DArray<double>& trial, 
                        RingBuffer<DArray<double> > const & basis, 
                        DArray<double> coeffs, int nHist);

      void addPredictedError(DArray<double>& fieldTrial, 
                             DArray<double> const & resTrial, 
                             double lambda);

      bool hasInitialGuess();
     
      int nElements();

      void getCurrent(DArray<double>& curr);

      void evaluate();

      void getResidual(DArray<double>& resid);

      void update(DArray<double>& newGuess);

      void outputToLog();
 
   };
 
   #ifndef RPG_AM_ITERATOR_BASIS_TPP
   // Suppress implicit instantiation
   extern template class AmIteratorBasis<1>;
   extern template class AmIteratorBasis<2>;
   extern template class AmIteratorBasis<3>;
   #endif
 
} // namespace Rpg
} // namespace Pscf
#endif