Potentiel_Multicouche.cpp

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#include <Potentiel_Multicouche.h>
#include <Fermeture_Thermo_base.h>
#include <math.h>
 
Implemente_instanciable(Potentiel_Multicouche, "Multicouche", Potentiel_Chimique_base);
 
Sortie& Potentiel_Multicouche::printOn(Sortie& os) const
{
  os << que_suis_je() << finl;
  os << "nb_couches " << nb_parametres_d_ordre_ << finl;
  os << "Omega_a " << omega_a_ << finl;
  os << "Omega_b " << omega_b_ << finl;
  os << "Omega_c " << omega_c_ << finl;
  return Potentiel_Chimique_base::printOn(os);
}
 
Entree& Potentiel_Multicouche::readOn(Entree& is)
{
  Cerr << "Reading parameters of potential " << que_suis_je() << " ..." << finl;
 
  Param param(que_suis_je());
 
  param.ajouter("nb_couches", &nb_parametres_d_ordre_, Param::REQUIRED);
  param.ajouter("Omega_a", &omega_a_, Param::REQUIRED);
  param.ajouter("Omega_b", &omega_b_, Param::REQUIRED);
  param.ajouter("Omega_c", &omega_c_, Param::REQUIRED);
 
  param.lire_avec_accolades_depuis(is);
 
  return is;
}
 
DoubleTab Potentiel_Multicouche::dWdc(const DoubleTab& c)
{
  dWdc_ = c; // Copie de structure
  dWdc_ = 0;
  const double tol=1.e-20; // Tolérance sur la sortie des bornes
 
  for (int i = 0; i < c.dimension(0); i++) // Dimension du domaine
    for (int j = 0; j < c.line_size(); j++) // Nombre de couches
      {
        if ((c(i,j) > 1.-tol) || (c(i,j) < tol)) // Si c >= 1 ou c <= 0, on a un problème (logarithme non défini)
          {
            //          dWdc_(i,j) = omega_a_*(1. - 2.*c(i,j));
            Cerr << "[Potentiel_Multicouche] :: Warning : c >= 1 or c <= 0." << finl;
          }
        dWdc_(i, j) = log(std::max(c(i,j),tol)/(1.-std::min(c(i,j),1.-tol))) + omega_a_*(1. - 2.*c(i,j)); // + mu_eq; // On peut rajouter le potentiel de référence pour shifter le potentiel
        //dWdc_(i, j) = log(c(i,j)/(1.-c(i,j))) + omega_a_*(1. - 2.*c(i,j)); // + mu_eq; // On peut rajouter le potentiel de référence pour shifter le potentiel
 
 
        // Si on a plus d'une couche --> Rajout de l'interaction aux premiers voisins
        if (nb_parametres_d_ordre_ > 1)
          {
            int mod_j_plus_1 = (j+1) % nb_parametres_d_ordre_;
            int mod_j_moins_1 = (j+nb_parametres_d_ordre_-1) % nb_parametres_d_ordre_;
 
            dWdc_(i, j) += omega_b_*(c(i,mod_j_plus_1) + c(i,mod_j_moins_1));
 
            // Si on a plus de 2 couches --> Rajout de l'interaction aux seconds voisins
            if (nb_parametres_d_ordre_ > 2)
              {
                int mod_j_plus_2 = (j+2) % nb_parametres_d_ordre_;
                int mod_j_moins_2 = (j+nb_parametres_d_ordre_-2) % nb_parametres_d_ordre_;
 
                // Termes d'écrantages des premiers voisins
                dWdc_(i, j) += omega_c_*(c(i,mod_j_plus_2)*(1. - c(i,mod_j_plus_1)) + c(i,mod_j_moins_2)*(1. - c(i,mod_j_moins_1))
                                         - c(i,mod_j_plus_1)*c(i,mod_j_moins_1));
              }
          }
      }
 
  return dWdc_;
}