1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268
|
#ifndef SCHRODINGER_SOLVER_H
#define SCHRODINGER_SOLVER_H
// ATC includes
#include "Array2D.h"
#include "LinearSolver.h"
// other includes
#include <vector>
#include <map>
#include <set>
namespace ATC {
// Forward class declarations
class ATC_Coupling;
class FE_Engine;
class PrescribedDataManager;
class PhysicsModel;
class PoissonSolver;
/**
* @class SchrodingerSolver
* @brief a class to solve the (time-independent) Schrodinger equation
*/
class SchrodingerSolver {
public:
/** Constructor */
SchrodingerSolver(
const FieldName fieldName,
const PhysicsModel * physicsModel,
const FE_Engine * feEngine,
const PrescribedDataManager * prescribedDataMgr,
/*const*/ ATC_Coupling * atc,
bool parallel = true
);
/** Destructor */
virtual ~SchrodingerSolver(){};
/** parser */
bool modify(int narg, char **arg){ return false;}
/** initialize */
void initialize(void);
/** solve */
virtual bool solve(FIELDS & fields);
protected:
/** Pointer to ATC */
ATC_Coupling * atc_;
/** Pointer to FE_Engine */
const FE_Engine * feEngine_;
/** Pointer to PrescribedDataManager */
const PrescribedDataManager * prescribedDataMgr_;
/** Pointer to FE_Engine */
const PhysicsModel * physicsModel_;
/** field to solve for */
FieldName fieldName_;
/** number of nodes */
int nNodes_;
/** mass matrix */
DENS_MAT M_;
bool parallel_;
};
/**
* @class SchrodingerSolver
* @brief a class to solve the Schrodinger equation on slices
*/
class SliceSchrodingerSolver : public SchrodingerSolver {
public:
/** Constructor */
SliceSchrodingerSolver(
const FieldName fieldName,
const PhysicsModel * physicsModel,
const FE_Engine * feEngine,
const PrescribedDataManager * prescribedDataMgr,
/*const*/ ATC_Coupling * atc,
const Array< std::set<int> > & oneDslices,
const Array< double > & oneDdxs,
bool parallel = true
);
/** Destructor */
virtual ~SliceSchrodingerSolver(){};
/** parser */
bool modify(int narg, char **arg){return false;}
/** initialize */
void initialize(void);
/** solve */
virtual bool solve(FIELDS & fields);
Array< std::set<int> > & slices(void){ return oneDslices_;}
Array< double > & dxs(void){ return oneDdxs_;}
protected:
Array< std::set<int> > oneDslices_;
Array< double > oneDdxs_;
};
/**
* @class SchrodingerSolver
* @brief a class to solve the Schrodinger-Poisson system
*/
class SchrodingerPoissonSolver {
public:
SchrodingerPoissonSolver(
/*const*/ ATC_Coupling * atc,
SchrodingerSolver * schrodingerSolver,
PoissonSolver * poissonSolver,
const PhysicsModel * physicsModel,
int maxConsistencyIter
);
virtual ~SchrodingerPoissonSolver(void){};
virtual void solve(
FIELDS & rhs,
GRAD_FIELD_MATS & fluxes
);
protected:
ATC_Coupling * atc_;
SchrodingerSolver * schrodingerSolver_;
PoissonSolver * poissonSolver_;
const PhysicsModel * physicsModel_;
int maxConsistencyIter_;
int maxConstraintIter_;
int nNodes_;
double Ef0_;
double Ef_shift_;
double safe_dEf_;
double tol_;
};
/**
* @class SchrodingerSolver
* @brief a class to solve the Schrodinger-Poisson system on slices
*/
class SliceSchrodingerPoissonSolver : public SchrodingerPoissonSolver {
public:
SliceSchrodingerPoissonSolver(
/*const*/ ATC_Coupling * atc,
SchrodingerSolver * schrodingerSolver,
PoissonSolver * poissonSolver,
const PhysicsModel * physicsModel,
int maxConsistencyIter,
int maxConstraintIter,
int oneDconserve,
double Ef_shift,
double safe_dEf
);
virtual ~SliceSchrodingerPoissonSolver(void){};
virtual void solve(
FIELDS & rhs,
GRAD_FIELD_MATS & fluxes
);
protected:
int nslices_;
double update_fermi_energy(double target, bool first,
GRAD_FIELD_MATS & fluxes);
int oneDconserve_;
int oneDcoor_;
Array< std::set<int> > & oneDslices_;
Array< double > & oneDdxs_;
Array2D<double> EfHistory_;
};
/**
* @class SchrodingerSolver
* @brief a class to solve the Schrodinger-Poisson system on slices
*/
class GlobalSliceSchrodingerPoissonSolver : public SliceSchrodingerPoissonSolver {
public:
GlobalSliceSchrodingerPoissonSolver(
/*const*/ ATC_Coupling * atc,
SchrodingerSolver * schrodingerSolver,
PoissonSolver * poissonSolver,
const PhysicsModel * physicsModel,
int maxConsistencyIter,
int maxConstraintIter,
int oneDconserve,
double Ef0,
double alpha,
double safe_dEf,
double tol,
double mu, double D
);
virtual ~GlobalSliceSchrodingerPoissonSolver(void);
virtual void solve(
FIELDS & rhs,
GRAD_FIELD_MATS & fluxes
);
protected:
void compute_flux(const DENS_MAT & n, const DENS_MAT & phi);
void update_fermi_level();
void report(int i);
void exponential_electron_density();
class LinearSolver * solver_;
double alpha_;
int sliceSize_, nNodes_, nfreeSlices_, nfixed_, nLambda_;
SPAR_MAT K_;
SPAR_MAT G_,G2_; // 1D & 2D grad mats = int N gradN dv
DENS_VEC J_;
DENS_VEC flux_;
DENS_VEC dJ_;
DENS_VEC lambda_;
DENS_VEC F_;
DENS_VEC Phi_;
DENS_VEC n_;
Array2D <bool> rhsMask_;
double mobility_;
double diffusivity_;
double norm_, norm0_;
};
/**
* @class SchrodingerSolver
* @brief a manager class
*/
class SchrodingerPoissonManager {
public:
SchrodingerPoissonManager();
~SchrodingerPoissonManager(){};
/** parser */
bool modify(int narg, char **arg);
/** initialize */
SchrodingerPoissonSolver * initialize(
/*const*/ ATC_Coupling * atc,
SchrodingerSolver * schrodingerSolver,
PoissonSolver * poissonSolver,
const PhysicsModel * physicsModel
);
protected:
int maxConsistencyIter_;
int maxConstraintIter_;
bool oneD_;
int oneDconserve_;
double Ef_shift_;
double safe_dEf_;
double alpha_;
double tol_;
double mu_, D_;
};
} // namespace ATC
#endif
|