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ExtrinsicModelDriftDiffusion.h
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Fri, Sep 6, 23:12
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rLAMMPS lammps
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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