rpc/solvers/Block.h

#ifndef RPC_BLOCK_H
#define RPC_BLOCK_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/solvers/BlockTmpl.h>       // base class template
 
#include <prdc/cpu/RField.h>              // member
#include <prdc/cpu/RFieldDft.h>           // member
#include <util/containers/FSArray.h>      // member
 
// Forward declarations
namespace Pscf {
   template <int D> class Mesh;
   namespace Prdc{
      template <int D> class UnitCell;
      namespace Cpu {
         template <int D> class FFT;
         template <int D> class WaveList;
      }
   }
   namespace Rpc{
      template <int D> class Propagator;
   }
}
 
namespace Pscf {
namespace Rpc {
 
   using namespace Util;
   using namespace Pscf::Prdc;
   using namespace Pscf::Prdc::Cpu;

   template <int D>
   class Block : public BlockTmpl< Propagator<D>, RField<D> >
   {
 
   public:
 
      // Public type name aliases

      using BlockTmplT = BlockTmpl< Propagator<D>, RField<D> >;

      using typename BlockTmplT::PropagatorT;

      using typename BlockTmplT::FieldT;
 
      // Public member functions

      Block();

      ~Block();

     
      void associate(Mesh<D> const& mesh,
                     FFT<D> const& fft,
                     UnitCell<D> const& cell,
                     WaveList<D>& waveList);

      void allocate(double ds);

      void clearUnitCellData();

      void setLength(double newLength);

      void setKuhn(double kuhn);

      void setupSolver(RField<D> const & w);

 
      void stepThread(RField<D> const & qin, RField<D>& qout) const;

      void stepBead(RField<D> const & qin, RField<D>& qout) const;

      void stepFieldBead(RField<D> & q) const;

      void stepBondBead(RField<D> const & qin, RField<D>& qout) const;

      void stepHalfBondBead(RField<D> const & qin, RField<D>& qout) const;

 
      void computeConcentrationThread(double prefactor);

      void computeConcentrationBead(double prefactor);

 
      void computeStressThread(double prefactor);

      void computeStressBead(double prefactor);

      double stress(int n) const;

  
      double ds() const;

      int ns() const;
 
      // Inherited inherited functions with non-dependent names (selected)
      using BlockTmplT::propagator;
      using BlockTmplT::cField;
 
   private:
 
      // Private member data

      FSArray<double, 6> stress_;

      RField<D> expKsq_;

      RField<D> expW_;

      RField<D> expKsq2_;

      RField<D> expW2_;

      RField<D> expWInv_;

      mutable RField<D> qr_;

      mutable RField<D> qr2_;

      mutable RFieldDft<D> qk_;

      mutable RFieldDft<D> qk2_;

      Mesh<D> const * meshPtr_;

      FFT<D> const * fftPtr_;

      UnitCell<D> const * unitCellPtr_;

      WaveList<D> * waveListPtr_;

      IntVec<D> kMeshDimensions_;

      int kSize_;

      // In bead model, ds=1 by definition.
      double ds_;

      double dsTarget_;

      int ns_;

      int nParams_;

      bool isAllocated_;

      bool hasExpKsq_;
 
      // Private member functions

      Mesh<D> const & mesh() const;

      FFT<D> const & fft() const;

      UnitCell<D> const & unitCell() const;

      WaveList<D> & waveList();

      void computeExpKsq();
 
   };
 
   // Inline member functions
 
   // Get number of contour grid points, including end points.
   template <int D>
   inline int Block<D>::ns() const
   {  return ns_; }
 
   // Get contour step size.
   template <int D>
   inline double Block<D>::ds() const
   {  return ds_; }
 
   // Stress with respect to unit cell parameter n.
   template <int D>
   inline double Block<D>::stress(int n) const
   {  return stress_[n]; }
 
   // Private inline member function definitions
 
   // Get associated Mesh<D> object by const reference (private).
   template <int D>
   inline Mesh<D> const & Block<D>::mesh() const
   {
      UTIL_CHECK(meshPtr_);
      return *meshPtr_;
   }
 
   // Get associated FFT<D> object by const reference (private).
   template <int D>
   inline FFT<D> const & Block<D>::fft() const
   {
      UTIL_CHECK(fftPtr_);
      return * fftPtr_;
   }
 
   // Get associated UnitCell<D> by const reference (private).
   template <int D>
   UnitCell<D> const & Block<D>::unitCell() const
   {
      UTIL_CHECK(unitCellPtr_);
      return *unitCellPtr_;
   }
 
   // Get associated WaveList<D> by reference (private).
   template <int D>
   WaveList<D>& Block<D>::waveList()
   {
      UTIL_CHECK(waveListPtr_);
      return *waveListPtr_;
   }
 
} // namespace R1d
} // namespace Pscf
 
// Explicit instantiation declarations
namespace Pscf {
 
   extern template
   class BlockTmpl< Rpc::Propagator<1>, Prdc::Cpu::RField<1> >;
   extern template
   class BlockTmpl< Rpc::Propagator<2>, Prdc::Cpu::RField<2> >;
   extern template
   class BlockTmpl< Rpc::Propagator<3>, Prdc::Cpu::RField<3> >;
 
   namespace Rpc {
      extern template class Block<1>;
      extern template class Block<2>;
      extern template class Block<3>;
   }
 
}
#endif