QCAD_SchrodingerPotential.hpp

Go to the documentation of this file.

//*****************************************************************//
//    Albany 2.0:  Copyright 2012 Sandia Corporation               //
//    This Software is released under the BSD license detailed     //
//    in the file "license.txt" in the top-level Albany directory  //
//*****************************************************************//

#ifndef QCAD_SCHRODINGERPOTENTIAL_HPP
#define QCAD_SCHRODINGERPOTENTIAL_HPP

#include "Phalanx_ConfigDefs.hpp"
#include "Phalanx_Evaluator_WithBaseImpl.hpp"
#include "Phalanx_Evaluator_Derived.hpp"
#include "Phalanx_MDField.hpp"

#include "Albany_Layouts.hpp"

#include "Teuchos_ParameterList.hpp"
#include "Epetra_Vector.h"
#include "Sacado_ParameterAccessor.hpp"
#include "Stokhos_KL_ExponentialRandomField.hpp"
#include "Teuchos_Array.hpp"

namespace QCAD {
  template<typename EvalT, typename Traits>
  class SchrodingerPotential : 
  public PHX::EvaluatorWithBaseImpl<Traits>,
  public PHX::EvaluatorDerived<EvalT, Traits>,
  public Sacado::ParameterAccessor<EvalT, SPL_Traits> 
  {
  public:
    typedef typename EvalT::ScalarT ScalarT;
    typedef typename EvalT::MeshScalarT MeshScalarT;

    SchrodingerPotential(Teuchos::ParameterList& p,
                 const Teuchos::RCP<Albany::Layouts>& dl);
  
    void postRegistrationSetup(typename Traits::SetupData d,
           PHX::FieldManager<Traits>& vm);
  
    void evaluateFields(typename Traits::EvalData d);
  
    ScalarT& getValue(const std::string &n);

  private:

    Teuchos::RCP<const Teuchos::ParameterList>
        getValidSchrodingerPotentialParameters() const;

    ScalarT parabolicPotentialValue( const int numDim, const MeshScalarT* coord);
    ScalarT finiteWallPotential( const int numDim, const MeshScalarT* coord);
    ScalarT stringFormulaPotential( const int numDim, const MeshScalarT* coord);

    std::size_t numQPs;
    std::size_t numDims;
    PHX::MDField<MeshScalarT,Cell,QuadPoint,Dim> coordVec;
    PHX::MDField<ScalarT,Cell,QuadPoint> psi;  //wavefunction

    PHX::MDField<ScalarT,Cell,QuadPoint> V; //potential 

    //  Parabolic case -> confinement energy
    //  Finite Wall case -> barrier height 
    ScalarT E0;

    std::string stringFormula;
    
    double barrEffMass; // in [m0]
    double barrWidth;   // in length_unit_in_m
    double wellEffMass;
    double wellWidth; 
    
    ScalarT scalingFactor;
    
    std::string potentialType;
    std::string potentialStateName;

    double energy_unit_in_eV, length_unit_in_m;
  };
}


#endif