rpc/fts/analyzer/ChiDerivative.tpp

#ifndef RPC_CHI_DERIVATIVE_TPP
#define RPC_CHI_DERIVATIVE_TPP
 
/*
* PSCF - Polymer Self-Consistent Field Theory
*
* Copyright 2016 - 2022, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include "ChiDerivative.h"
 
#include <rpc/System.h>
#include <rpc/fts/simulator/Simulator.h>
 
namespace Pscf {
namespace Rpc 
{
 
   using namespace Util;
 
   /*
   * Constructor.
   */
   template <int D>
   ChiDerivative<D>::ChiDerivative(Simulator<D>& simulator, 
                                   System<D>& system) 
    : AverageAnalyzer<D>(simulator, system)
   {  setClassName("ChiDerivative"); }
 
   /*
   * Destructor.
   */
   template <int D>
   ChiDerivative<D>::~ChiDerivative() 
   {}
 
   template <int D>
   double ChiDerivative<D>::compute()
   {
      UTIL_CHECK(system().w().hasData());
      
      // For AB diblock
      const int nMonomer = system().mixture().nMonomer();
      UTIL_CHECK(nMonomer == 2);
      
      const double vSystem  = system().domain().unitCell().volume();
      const double vMonomer = system().mixture().vMonomer();
      const double nMonomerSystem = vSystem / vMonomer;
      const int meshSize = system().domain().mesh().size();
      double chi= system().interaction().chi(0,1);
      
      /* 
      * Compute field Hamiltonian per monomer.
      * The fieldHamitonian is calculated in the computeHamiltonian() function,
      * located in rpc/fts/Simulator.tpp 
      */
      if (!system().hasCFields()) {
         system().compute();
      }
      if (!simulator().hasWc()){
         simulator().computeWc();
      }
      if (!simulator().hasHamiltonian()) {
         simulator().computeHamiltonian();
      }
      double hField = simulator().fieldHamiltonian()/nMonomerSystem;
      
      // Compute derivative of free energy with repect to chi_bare per monomer
      double dfdchi = -(hField - 0.5*simulator().sc(nMonomer - 1))/chi + 1.0/4.0;
 
      dfdchi *= nMonomerSystem;
 
      // With N term
      dfdchi += double(meshSize)/(2.0 * chi);
      
      return dfdchi;
   }
   
   template <int D>
   void ChiDerivative<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_ << Dbl(value);
         outputFile_ << "\n";
       } else {
         AverageAnalyzer<D>::outputValue(step, value);
       }
   }
   
}
}
#endif