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ExtrinsicModelDriftDiffusion.h
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Wed, Apr 2, 10:11

ExtrinsicModelDriftDiffusion.h
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#ifndef EXTRINSIC_MODEL_DRIFT_DIFFUSION
#define EXTRINSIC_MODEL_DRIFT_DIFFUSION
#include <set>
#include <string>
#include <vector>
#include "ExtrinsicModelTwoTemperature.h"
#include "SchrodingerSolver.h"
namespace ATC {
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
* owned fields ELECTRON_DENSITY
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class ExtrinsicModelDriftDiffusion
//--------------------------------------------------------
//--------------------------------------------------------
class ExtrinsicModelDriftDiffusion : public ExtrinsicModelTwoTemperature {
public:
// constructor
ExtrinsicModelDriftDiffusion(ExtrinsicModelManager * modelManager,
ExtrinsicModelType modelType,
std::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();
/** 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:
/** 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_;
std::string oneDnodesetName_;
std::set<int> oneDnodeset_;
Array< std::set<int> > oneDslices_;
Array< double > oneDdxs_;
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,
std::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 */
std::vector<LinearSolver * > velocitySolvers_;
/** Linear solver for solving the poisson equations */
LinearSolver * cddmPoissonSolver_;
/** offset/size for LAMMPS display output */
int baseSize_;
double timerStart_, timerCurrent_;
};
};
#endif

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