rpg/fts/analyzer/MaxOrderParameter.tpp

#ifndef RPG_MAX_ORDER_PARAMETER_TPP
#define RPG_MAX_ORDER_PARAMETER_TPP
 
#include "MaxOrderParameter.h"
 
#include <rpg/fts/simulator/Simulator.h>
#include <rpg/system/System.h>
 
#include <prdc/cuda/FFT.h>
#include <prdc/cuda/RField.h>
#include <prdc/cuda/resources.h>
#include <prdc/crystal/shiftToMinimum.h>
 
#include <pscf/inter/Interaction.h>
#include <pscf/mesh/MeshIterator.h>
#include <pscf/math/IntVec.h>
 
#include <util/format/Int.h>
#include <util/format/Dbl.h>
#include <util/global.h>
 
namespace Pscf {
namespace Rpg {
 
   using namespace Util;
   using namespace Pscf::Prdc;
 
   /*
   * Constructor.
   */
   template <int D>
   MaxOrderParameter<D>::MaxOrderParameter(Simulator<D>& simulator,
                                           System<D>& system)
    : AverageAnalyzer<D>(simulator, system),
      kSize_(1),
      isInitialized_(false)
   {  setClassName("MaxOrderParameter"); }
 
   /*
   * Destructor.
   */
   template <int D>
   MaxOrderParameter<D>::~MaxOrderParameter()
   {}
 
   /*
   * MaxOrderParameter setup
   */
   template <int D>
   void MaxOrderParameter<D>::setup()
   {
      // Local copies of data
      const int nMonomer = system().mixture().nMonomer();
      IntVec<D> const & dimensions = system().domain().mesh().dimensions();
 
      // Preconditions
      UTIL_CHECK(system().w().hasData());
      UTIL_CHECK(nMonomer == 2);  // Require system has 2 monomer types
 
      AverageAnalyzer<D>::setup();
      if (!simulator().hasWc()){
         simulator().computeWc();
      }
 
      // Compute Fourier space dimension kMeshDimensions_ and kSize_
      FFT<D>::computeKMesh(dimensions, kMeshDimensions_, kSize_);
 
      // Allocate variables
      if (!isInitialized_){
         wc0_.allocate(dimensions);
         wK_.allocate(dimensions);
      }
 
      isInitialized_ = true;
   }
 
   template <int D>
   double MaxOrderParameter<D>::compute()
   {
      UTIL_CHECK(system().w().hasData());
 
      if (!simulator().hasWc()){
         simulator().computeWc();
      }
 
      const int meshSize = system().domain().mesh().size();
      RField<D> psi;
      psi.allocate(kMeshDimensions_);
 
      // Conver W_(r) to fourier mode W_(k)
      VecOp::eqV(wc0_, simulator().wc(0));
      system().domain().fft().forwardTransform(wc0_, wK_);
 
      // Comput W_(k)^2
      VecOp::sqNormV(psi, wK_);
 
      HostDArray<cudaReal> psiHost(kSize_);
      
      psiHost = psi;
      
      // Obtain max[W_(k)^2]
      maxOrderParameter_ = psiHost[1];
      int maxIndex = 1;
      for (int i = 2; i < kSize_; ++i){
         if (psiHost[i] > maxOrderParameter_){
            maxOrderParameter_ = psiHost[i];
            maxIndex = i;
         }
      }
 
      MeshIterator<D> itr;
      itr.setDimensions(kMeshDimensions_);
 
      DArray<IntVec<D>> GminList;
      GminList.allocate(kSize_);
      IntVec<D> G;
      IntVec<D> Gmin;
      UnitCell<D> const & unitCell = system().domain().unitCell();
      IntVec<D> const & dimensions = system().domain().mesh().dimensions();
      for (itr.begin(); !itr.atEnd(); ++itr) {
         G = itr.position();
         Gmin = shiftToMinimum(G, dimensions, unitCell);
         GminList[itr.rank()] = Gmin;
      }
 
      GminStar_ = GminList[maxIndex];
 
      return maxOrderParameter_;
   }
 
   template <int D>
   void MaxOrderParameter<D>::outputValue(int step, double value)
   {
      if (simulator().hasRamp() && nSamplePerOutput() == 1) {
         double chi= system().interaction().chi(0,1);
 
         UTIL_CHECK(outputFile_.is_open());
         outputFile_ << Int(step);
         outputFile_ << Dbl(chi);
         outputFile_ << "   ( ";
         for (int i = 0; i < D; i++){
            outputFile_ << Int(GminStar_[i],3) << " ";
         }
         outputFile_ << " )  ";
         outputFile_ << Dbl(value);
         outputFile_ << "\n";
       } else {
         // AverageAnalyzer<D>::outputValue(step, value);
         outputFile_ << Int(step);
         outputFile_ << "   ( ";
         for (int i = 0; i < D; i++){
            outputFile_ << Int(GminStar_[i],3) << " ";
         }
         outputFile_ << " )  ";
         outputFile_ << Dbl(value);
         outputFile_ << "\n";
       }
   }
 
}
}
#endif