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ATC version 2.0, date: Nov20

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12757 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
jatempl
2014-11-20 18:59:03 +00:00
parent 2fecb0f4b8
commit ac5973073f
69 changed files with 5895 additions and 2159 deletions
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106
lib/atc/SchrodingerSolver.h
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@ -34,12 +34,11 @@ class SchrodingerSolver {
const FE_Engine * feEngine,
const PrescribedDataManager * prescribedDataMgr,
/*const*/ ATC_Coupling * atc,
const int solverType = ATC::LinearSolver::DIRECT_SOLVE,
bool parallel = false
bool parallel = true
);
/** Destructor */
virtual ~SchrodingerSolver();
virtual ~SchrodingerSolver(){};
/** parser */
bool modify(int narg, char **arg){ return false;}
@ -70,24 +69,20 @@ class SchrodingerSolver {
/** field to solve for */
FieldName fieldName_;
/** linear solver */
LinearSolver * solver_;
int solverType_;
/** number of nodes */
int nNodes_;
/** stiffness matrix */
//SPAR_MAT stiffness_;
//SPAR_MAT massMatrix_;
/** mass matrix */
DENS_MAT M_;
bool parallel_;
};
/**
* @class SchrodingerSolver
* @brief a class to solve the Schrodinger equation on slices
*/
class SliceSchrodingerSolver : public SchrodingerSolver {
public:
@ -100,12 +95,12 @@ class SliceSchrodingerSolver : public SchrodingerSolver {
const PrescribedDataManager * prescribedDataMgr,
/*const*/ ATC_Coupling * atc,
const Array< std::set<int> > & oneDslices,
const int solverType = ATC::LinearSolver::DIRECT_SOLVE,
bool parallel = false
const Array< double > & oneDdxs,
bool parallel = true
);
/** Destructor */
virtual ~SliceSchrodingerSolver();
virtual ~SliceSchrodingerSolver(){};
/** parser */
bool modify(int narg, char **arg){return false;}
@ -117,13 +112,19 @@ class SliceSchrodingerSolver : public SchrodingerSolver {
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(
@ -133,7 +134,7 @@ class SchrodingerPoissonSolver {
const PhysicsModel * physicsModel,
int maxConsistencyIter
);
virtual ~SchrodingerPoissonSolver(void);
virtual ~SchrodingerPoissonSolver(void){};
virtual void solve(
FIELDS & rhs,
GRAD_FIELD_MATS & fluxes
@ -144,9 +145,18 @@ class SchrodingerPoissonSolver {
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(
@ -160,27 +170,78 @@ class SliceSchrodingerPoissonSolver : public SchrodingerPoissonSolver {
double Ef_shift,
double safe_dEf
);
virtual ~SliceSchrodingerPoissonSolver(void);
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 maxConstraintIter_;
int oneDconserve_;
int oneDcoor_;
double Ef_shift_;
double safe_dEf_;
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();
~SchrodingerPoissonManager(){};
/** parser */
bool modify(int narg, char **arg);
@ -199,6 +260,9 @@ class SchrodingerPoissonManager {
int oneDconserve_;
double Ef_shift_;
double safe_dEf_;
double alpha_;
double tol_;
double mu_, D_;
};
} // namespace ATC
#endif