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lammps/lib/atc/PoissonSolver.h
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PoissonSolver.h
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#ifndef POISSON_SOLVER_H
#define POISSON_SOLVER_H
// ATC includes
#include "Array2D.h"
#include "LinearSolver.h"
#include "PhysicsModel.h"
#include "NonLinearSolver.h"
// other includes
#include <vector>
#include <map>
namespace ATC {
// Forward class declarations
class ATC_Coupling;
class FE_Engine;
class PrescribedDataManager;
class PhysicsModel;
/**
* @class PoissonSolver
* @brief a class to solve the Poisson equation of electro-statics
*/
class PoissonSolver {
public:
/** Constructor */
PoissonSolver(
const FieldName fieldName,
const PhysicsModel * physicsModel,
const FE_Engine * feEngine,
const PrescribedDataManager * prescribedDataMgr,
/*const*/ ATC_Coupling * atc,
const Array2D<bool> & rhsMask,
const int solverType = LinearSolver::DIRECT_SOLVE,
bool parallel = false
);
/** Destructor */
~PoissonSolver();
/** parser */
bool modify(int narg, char **arg);
/** initialize */
void initialize(void);
/** compute_rhs */
void compute_rhs(const FIELDS & fields, FIELDS & rhs);
/** solve */
bool solve(FIELDS & fields, FIELDS & rhs); // rhs is a return value
bool solve(DENS_MAT & field, const DENS_MAT & rhs); // rhs is input
/** greens function */
void greens_function(const int I, VECTOR & inv_stiffness_I) const
{
solver_->greens_function(I,inv_stiffness_I);
}
/** access to penalty coefficient */
double penalty_coefficient() const
{
return solver_->penalty_coefficient();
}
/** set tolerance for underlying solver */
void set_tolerance(double tol)
{
solverTol_ = tol;
}
/** set max iterations for underlying solver */
void set_max_iterations(int maxIter)
{
solverMaxIter_ = maxIter;
}
protected:
/** set atomic charges from electron model */
void set_charges(FIELDS & fields);
/** Pointer to ATC_Tranfer */
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_;
/** degree-of-freedom */
int dof_;
/** righthand side vector */
Array2D<bool> rhsMask_;
/** linear Poisson equation */
bool linear_;
/** solver */
LinearSolver * solver_;
NonLinearSolver *solverNL_;
PhysicsModelTangentOperator * tangent_;
int solverType_;
double solverTol_;
int solverMaxIter_;
/** source quadrature */
IntegrationDomainType integrationType_;
/** stiffness matrix */
SPAR_MAT stiffness_;
/** use owned grid */
bool useOwnGrid_;
/** run solve in parallel */
bool parallel_;
};
} // namespace ATC
#endif
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