cpu/WaveList.h

#ifndef PRDC_CPU_WAVE_LIST_H
#define PRDC_CPU_WAVE_LIST_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 <prdc/cpu/RField.h>           // member
#include <pscf/math/IntVec.h>          // member
#include <util/containers/DArray.h>    // member
#include <util/containers/GArray.h>    // member
#include <util/containers/Pair.h>      // member
 
// Forward declarations
namespace Pscf {
   template <int D> class Mesh;
   namespace Prdc {
      template <int D> class UnitCell;
   }
}
 
namespace Pscf {
namespace Prdc {
namespace Cpu {
 
   using namespace Util;

   template <int D>
   class WaveList
   {
   public:


      WaveList(bool isRealField = true);

      ~WaveList();

      void allocate(Mesh<D> const & m, UnitCell<D> const & c);


      void clearUnitCellData();

      void computeMinimumImages();

      void computeKSq();

      void computedKSq();

      void sortWaves();


      DArray< IntVec<D> > const & minImages() const;

      RField<D> const & kSq() const;

      RField<D> const & dKSq(int i) const;

      DArray< RField<D> > const & dKSq() const;

      DArray<bool> const & implicitInverse() const;

      DArray<int> const & sortedIds() const;

      GArray< Pair<int> > const & sortedBunches() const;

      DArray<int> const & bunchIds() const;

      IntVec<D> const & kMeshDimensions() const
      {  return kMeshDimensions_; }

      int kSize() const
      {  return kSize_; }

      int nBunch() const
      {
         UTIL_CHECK(isSorted_);  
         return nBunch_; 
      }


      bool isAllocated() const
      {  return isAllocated_; }

      bool hasMinImages() const
      {  return hasMinImages_; }

      bool hasKSq() const
      {  return hasKSq_; }

      bool hasdKSq() const
      {  return hasdKSq_; }

      bool isSorted() const
      {  return isSorted_; }

      bool isRealField() const
      {  return isRealField_; }

 
   private:
 
      /*
      * Array indices for arrays minImages_, kSq_, dKSq_ implicitInverse_,
      * and bunchIds_ correspond to ranks with the mesh with dimensions
      * given by kMeshDimensions_.
      */

      DArray< IntVec<D> > minImages_;

      RField<D> kSq_;

      DArray< RField<D> > dKSq_;

      DArray<bool> implicitInverse_;

      DArray<int> sortedIds_;

      GArray< Pair<int> > sortedBunches_;

      DArray<int> bunchIds_;

      IntVec<D> kMeshDimensions_;

      int kSize_;

      int nBunch_;

      bool isAllocated_;

      bool hasMinImages_;

      bool hasKSq_;

      bool hasdKSq_;

      bool isSorted_;

      bool isRealField_;

      UnitCell<D> const * unitCellPtr_;

      Mesh<D> const * meshPtr_;

      UnitCell<D> const & unitCell() const
      {  return *unitCellPtr_; }

      Mesh<D> const & mesh() const
      {  return *meshPtr_; }
 
   };
 
   // Get the array of minimum images on the device by reference.
   template <int D> inline
   DArray< IntVec<D> > const & WaveList<D>::minImages() const
   {
      UTIL_CHECK(hasMinImages_);
      return minImages_;
   }
 
   // Get the kSq array on the device by reference.
   template <int D> inline
   RField<D> const & WaveList<D>::kSq() const
   {
      UTIL_CHECK(hasKSq_);
      return kSq_;
   }
 
   // Get dKSq for unit cell parameter array i.
   template <int D> inline
   RField<D> const & WaveList<D>::dKSq(int i) const
   {
      UTIL_CHECK(hasdKSq_);
      return dKSq_[i];
   }
 
   // Get entire dKSq container by const reference.
   template <int D> inline
   DArray< RField<D> > const & WaveList<D>::dKSq() const
   {
      UTIL_CHECK(hasdKSq_);
      return dKSq_;
   }
 
   // Get the implicitInverse array by const reference.
   template <int D> inline
   DArray<bool> const & WaveList<D>::implicitInverse() const
   {
      UTIL_CHECK(isAllocated_);
      UTIL_CHECK(isRealField_);
      return implicitInverse_;
   }
 
   // Get the sortedIds array by const reference.
   template <int D> inline
   DArray<int> const & WaveList<D>::sortedIds() const
   {
      UTIL_CHECK(isSorted_);
      return sortedIds_;
   }
 
   // Get the sortedBunches array by const reference.
   template <int D> inline
   GArray< Pair<int> > const & WaveList<D>::sortedBunches() const
   {
      UTIL_CHECK(isSorted_);
      return sortedBunches_;
   }
 
   // Get the bunchIds array by const reference.
   template <int D> inline
   DArray<int> const & WaveList<D>::bunchIds() const
   {
      UTIL_CHECK(isSorted_);
      return bunchIds_;
   }
 
   // Explicit instantiation declarations
   extern template class WaveList<1>;
   extern template class WaveList<2>;
   extern template class WaveList<3>;
 
} // Cpu
} // Prdc
} // Pscf
#endif