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lammps/lib/atc/ExtrinsicModelElectrostatic.h
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ExtrinsicModelElectrostatic.h
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#ifndef EXTRINSIC_MODEL_ELECTROSTATIC
#define EXTRINSIC_MODEL_ELECTROSTATIC
// WIP_REJ
#define CHARGED_SURFACE
#include "ExtrinsicModel.h"
#include <utility>
#include <string>
#include <vector>
#include <map>
namespace ATC {
// forward declarations
class ATC_Coupling;
class PrescribedDataManager;
class ExtrinsicModel;
class PhysicsModel;
class PoissonSolver;
class FundamentalAtomQuantity;
class AtfShapeFunctionRestriction;
class ChargeRegulator;
/**
* @class ExtrinsicModelElectrostatic
* @brief add self-consistent electrostatic forces
* owned field: ELECTRIC_POTENTIAL
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class ExtrinsicModelElectrostatic
//--------------------------------------------------------
//--------------------------------------------------------
class ExtrinsicModelElectrostatic : public ExtrinsicModel {
public:
// constructor
ExtrinsicModelElectrostatic(ExtrinsicModelManager * modelManager,
ExtrinsicModelType modelType,
std::string matFileName);
// destructor
virtual ~ExtrinsicModelElectrostatic();
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** construct transfers needed for model */
virtual void construct_transfers();
/** pre time integration */
virtual void initialize();
/** Predictor phase, executed before Verlet */
virtual void post_init_integrate();
/** changes lammps forces to include long-range electrostatic interactions */
virtual void post_force();
/** 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 double compute_scalar(void);
virtual bool compute_vector(int n, double & value);
PoissonSolver * poisson_solver(void) const { return poissonSolver_;}
protected:
/** poisson solver type */
SolverType poissonSolverType_;
double poissonSolverTol_;
int poissonSolverMaxIter_;
/** poisson solver */
PoissonSolver * poissonSolver_;
/** max solves per minimize */
int maxSolves_;
/** offset/size for LAMMPS display output */
int baseSize_;
/** rhs mask for Poisson solver */
Array2D<bool> rhsMask_;
/** estimate instrinsic charge density */
void add_electrostatic_forces(MATRIX & nodalPotential);
/** correct short range FE electric field */
void correct_electrostatic_forces();
#ifdef CHARGED_SURFACE
/** account for charged surfaces on charged atoms */
void apply_charged_surfaces(MATRIX & nodalPotential);
/** set charged surface data */
void add_charged_surface(const std::string & facesetName,
const double chargeDensity);
#endif
/** charge regulator */
ChargeRegulator * chargeRegulator_;
/** local electric potential Green's function for each node */
std::vector<SparseVector<double> > greensFunctions_;
#ifdef CHARGED_SURFACE
/** stores surface charge data at fixed charge surfaces */
std::map<std::string,double> surfaceCharges_;
/** data structure to store information for applying charged surfaces */
std::map<std::string,std::map<int,std::pair<DENS_VEC,double> > > chargedSurfaces_;
#endif
/** data structure storing potential induced only by charges under the nodal shape function support */
std::map<std::string,std::map<int,double> > nodalChargePotential_;
/** allows electric force only applied only in z direction to complement LAMMPS slab command */
bool useSlab_;
/** enables method when short range interactions are off */
bool includeShortRange_;
/** atomic forces */
FundamentalAtomQuantity * atomForces_;
/** coarse-grained charges from internal atoms */
DENS_MAN * nodalAtomicCharge_;
/** coarse-grained charges from ghost atoms */
DENS_MAN * nodalAtomicGhostCharge_;
/** workspace */
DENS_MAT _atomElectricalForce_;
double totalElectricalForce_[3];
};
/**
* @class ExtrinsicModelElectrostaticMomentum
* @brief add self-consistent electrostatic forces with elastic coupling
*/
//--------------------------------------------------------
//--------------------------------------------------------
// Class ExtrinsicModelElectrostaticMomentum
//--------------------------------------------------------
//--------------------------------------------------------
class ExtrinsicModelElectrostaticMomentum : public ExtrinsicModelElectrostatic {
public:
// constructor
ExtrinsicModelElectrostaticMomentum(ExtrinsicModelManager * modelManager,
ExtrinsicModelType modelType,
std::string matFileName);
// destructor
virtual ~ExtrinsicModelElectrostaticMomentum();
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** pre time integration */
virtual void initialize();
/** Set sources to AtC equation */
virtual void set_sources(FIELDS & fields, FIELDS & sources);
/** Add model-specific output data */
virtual void output(OUTPUT_LIST & outputData);
};
};
#endif
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