ATC version 2.0, date: Aug7

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10561 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/atc/ExtrinsicModelDriftDiffusion.h

@@ -0,0 +1,187 @@
+#ifndef EXTRINSIC_MODEL_DRIFT_DIFFUSION
+#define EXTRINSIC_MODEL_DRIFT_DIFFUSION
+
+/** owned fields: ELECTRON_DENSITY, ... */
+
+// ATC headers
+#include "ExtrinsicModelTwoTemperature.h"
+#include "SchrodingerSolver.h"
+
+using namespace std;
+namespace ATC {
+
+  // forward declarations
+  class ATC_Coupling;
+  class PrescribedDataManager;
+  class ExtrinsicModel;
+  class PhysicsModel;
+  class PoissonSolver;
+  class LinearSolver;
+  class SchrodingerSolver;
+  class SchrodingerPoissonSolver;
+
+  /**
+   *  @class  ExtrinsicModelDriftDiffusion
+   *  @brief  add electron temperature physics to phonon physics
+   */
+
+  //--------------------------------------------------------
+  //--------------------------------------------------------
+  //  Class ExtrinsicModelDriftDiffusion
+  //--------------------------------------------------------
+  //--------------------------------------------------------
+
+  class ExtrinsicModelDriftDiffusion : public ExtrinsicModelTwoTemperature {
+  
+  public:
+
+    // constructor
+    ExtrinsicModelDriftDiffusion(ExtrinsicModelManager * modelManager,
+                   ExtrinsicModelType modelType,
+                   string matFileName);
+
+    // destructor
+    virtual ~ExtrinsicModelDriftDiffusion();
+
+    /** parser/modifier */
+    virtual bool modify(int narg, char **arg);
+
+    /** pre time integration */
+    virtual void initialize();
+
+    /** Predictor phase, executed before Verlet */
+    virtual void pre_init_integrate();
+
+    /** Add model-specific output data */
+    virtual void output(OUTPUT_LIST & outputData);
+
+    /** set up LAMMPS display variables */
+    virtual int size_vector(int externalSize);
+
+    /** get LAMMPS display variables */
+    virtual bool compute_vector(int n, double & value);
+ 
+  protected:
+    /** Poisson solve */
+    void poisson_solve();
+
+    /** Schrodinger-Poisson solve */
+    void schrodinger_poisson_solve(void); // wrapper
+    void schrodinger_poisson_solve(int iterations);
+    void slice_schrodinger_poisson_solve(int consistencyIter, int constraintIter);
+    double update_fermi_energy(double target,bool first = false);
+
+    /** time integrator for the continuity eqn */
+    FieldEulerIntegrator * continuityIntegrator_;
+
+    /** poisson solver type */
+    SolverType poissonSolverType_;
+
+    /** poisson solver */
+    PoissonSolver * poissonSolver_;
+
+    /** offset/size for LAMMPS display output */
+    int baseSize_;
+
+    /** ways to determine the electron density */
+    int  electronDensityEqn_;
+    enum electronDensityEqnType { ELECTRON_CONTINUITY,
+                                  ELECTRON_EQUILIBRIUM,
+                                  ELECTRON_SCHRODINGER};
+  
+    /** frequency for updating the electron state */
+    int fluxUpdateFreq_;
+
+    /** Schrodinger solver type */
+    SolverType schrodingerSolverType_;
+
+    /** poisson solver */
+    SchrodingerSolver * schrodingerSolver_;
+
+    /** schrodinger-poisson solver */
+    SchrodingerPoissonManager  schrodingerPoissonMgr_;
+    SchrodingerPoissonSolver * schrodingerPoissonSolver_;
+
+    /** schrodinger-poisson data */
+    int maxConsistencyIter_, maxConstraintIter_;
+    double safe_dEf_, Ef_shift_;
+    DENS_MAT phiTotal_;
+    double Tmax_;
+
+    Array2D<double> EfHistory_;
+
+    /** one dimensional restriction */
+    bool oneD_;
+    int oneDcoor_;
+    int oneDstride_;
+    string oneDnodesetName_;
+    set<int> oneDnodeset_;
+    Array< set<int> > oneDslices_;
+    int oneDconserve_;
+
+    DENS_MAT JE_;
+
+  };
+
+  /**
+   *  @class  ExtrinsicModelDriftDiffusionConvection
+   *  @brief  add electron temperature physics to phonon physics, including convective transport
+   */
+
+  //--------------------------------------------------------
+  //--------------------------------------------------------
+  //  Class ExtrinsicModelDriftDiffusionConvection
+  //--------------------------------------------------------
+  //--------------------------------------------------------
+
+  class ExtrinsicModelDriftDiffusionConvection : public ExtrinsicModelDriftDiffusion {
+  
+  public:
+
+    // constructor
+    ExtrinsicModelDriftDiffusionConvection(ExtrinsicModelManager * modelManager,
+                   ExtrinsicModelType modelType,
+                   string matFileName);
+
+    // destructor
+    virtual ~ExtrinsicModelDriftDiffusionConvection();
+
+    /** pre time integration */
+    virtual void initialize();
+
+    /** Predictor phase, executed before Verlet */
+    virtual void pre_init_integrate();
+
+    /** Set sources to AtC equation */
+    //virtual void set_sources(FIELDS & fields, FIELDS & sources);
+
+    /** Add model-specific output data */
+    virtual void output(OUTPUT_LIST & outputData);
+
+    /** set up LAMMPS display variables */
+    virtual int size_vector(int externalSize);
+
+    /** get LAMMPS display variables */
+    virtual bool compute_vector(int n, double & value);
+ 
+  protected:
+
+    /** compute the total kinetic energy of the electrons */
+    void compute_nodal_kinetic_energy(DENS_MAT & kineticEnergy);
+
+    /** Linear solver for velocity */
+    vector<LinearSolver * > velocitySolvers_;
+
+    
+    /** Linear solver for solving the poisson equations */
+    LinearSolver * cddmPoissonSolver_;
+
+    /** offset/size for LAMMPS display output */
+    int baseSize_;
+
+    double timerStart_, timerCurrent_;
+
+  };
+
+};
+#endif