SVPEColloidSolver Class Reference

#include <svpe_molecule_colloid.h>

Public Member Functions
	SVPEColloidSolver (World &world, double sigma, double epsilon_0, double epsilon_1, const vector_real &atomic_radii, const vector_coord_3d &atomic_coords, const double minlen, double L, const int maxiter)
real_function_3d	make_surface_charge (const real_function_3d &u) const
real_function_3d	make_Laplace_surface_charge (const real_function_3d &u, std::vector< double > E=std::vector< double >(3, 0.0)) const
vector_real_function_3d	make_electric_field (const real_function_3d &u) const
real_function_3d	solve (const real_function_3d &rho) const
	Solve for the full Coulomb potential using the free-particle GF. More...
real_function_3d	solve_Laplace (std::vector< double >E) const
	Solve for the full Coulomb potential using the free-particle GF. More...
double	ave_rxn_field (const real_function_3d &u, const real_function_3d &mask) const

Constructor & Destructor Documentation

SVPEColloidSolver::SVPEColloidSolver ( World &  world, double  sigma, double  epsilon_0, double  epsilon_1, const vector_real &  atomic_radii, const vector_coord_3d &  atomic_coords, const double  minlen, double  L, const int  maxiter  )

inline

References madness::truncate(), and madness::Function< T, NDIM >::truncate().

Member Function Documentation

double SVPEColloidSolver::ave_rxn_field ( const real_function_3d &  u, const real_function_3d &  mask  ) const

inline

References sqrt(), and madness::Function< T, NDIM >::trace().

vector_real_function_3d SVPEColloidSolver::make_electric_field ( const real_function_3d &  u ) const

inline

References op(), madness::constants::pi, madness::plot_line(), madness::scale(), and madness::Function< T, NDIM >::world().

real_function_3d SVPEColloidSolver::make_Laplace_surface_charge ( const real_function_3d &  u, std::vector< double >  E = std::vector<double>(3,0.0)  ) const

inline

References madness::Function< T, NDIM >::truncate().

real_function_3d SVPEColloidSolver::make_surface_charge ( const real_function_3d &  u ) const

inline

References madness::Function< T, NDIM >::truncate().

real_function_3d SVPEColloidSolver::solve ( const real_function_3d &  rho ) const

inline

Solve for the full Coulomb potential using the free-particle GF.

volume.trace();

References maxiter, madness::norm2(), madness::Function< T, NDIM >::norm2(), op(), madness::constants::pi, madness::plot_line(), madness::print(), madness::World::rank(), madness::scale(), madness::Function< T, NDIM >::trace(), madness::truncate(), madness::NonlinearSolverND< NDIM >::update(), and madness::wall_time().

real_function_3d SVPEColloidSolver::solve_Laplace ( std::vector< double >  E ) const

inline

Solve for the full Coulomb potential using the free-particle GF.

References maxiter, mpfr::min(), madness::norm2(), op(), madness::constants::pi, madness::plot_line(), madness::print(), madness::World::rank(), madness::scale(), madness::Function< T, NDIM >::trace(), madness::truncate(), madness::NonlinearSolverND< NDIM >::update(), and madness::wall_time().

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The documentation for this class was generated from the following file:

• svpe_molecule_colloid.h