SVPESolver Class Reference

Collaboration diagram for SVPESolver:

Public Member Functions
	SVPESolver (World &world, double sigma, double epsilon_0, double epsilon_1, const vector_real &atomic_radii, const vector_coord_3d &atomic_coords, const double minlen)
real_function_3d	make_surface_charge (const real_function_3d &u) const
	Given the full Coulomb potential computes the surface charge.
real_function_3d	solve (const real_function_3d &rho, const real_function_3d uguess=real_function_3d(), bool printing=true) const
	Solve for the full Coulomb potential using the free-particle GF.

Private Attributes
vector_real_function_3d	dlog
const double	epsilon_0
const double	epsilon_1
const double	minlen
real_convolution_3d	op
real_function_3d	rdielectric
const double	sigma
const double	thresh

Constructor & Destructor Documentation

SVPESolver()

SVPESolver::SVPESolver ( World & world, double sigma, double epsilon_0, double epsilon_1, const vector_real & atomic_radii, const vector_coord_3d & atomic_coords, const double minlen )

inline

References madness::CoulombOperator(), dlog, epsilon_0, epsilon_1, madness::FunctionFactory< T, NDIM >::functor(), minlen, madness::FunctionFactory< T, NDIM >::nofence(), op, madness::constants::pi, rdielectric, madness::scale(), sigma, thresh, and madness::truncate().

Member Function Documentation

make_surface_charge()

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

inline

Given the full Coulomb potential computes the surface charge.

References dlog, madness::free_space_derivative(), and u().

Referenced by main(), and solve().

solve()

real_function_3d SVPESolver::solve ( const real_function_3d & rho, const real_function_3d uguess = real_function_3d(), bool printing = true ) const

inline

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

References madness::Function< T, NDIM >::clear(), e(), make_surface_charge(), madness::norm2(), op, madness::print(), rdielectric, thresh, madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::truncate(), madness::truncate(), u(), madness::NonlinearSolverND< NDIM >::update(), and madness::wall_time().

Referenced by main().

Member Data Documentation

dlog

vector_real_function_3d SVPESolver::dlog

private

Referenced by SVPESolver(), and make_surface_charge().

epsilon_0

const double SVPESolver::epsilon_0

private

Referenced by SVPESolver().

epsilon_1

const double SVPESolver::epsilon_1

private

Referenced by SVPESolver().

minlen

const double SVPESolver::minlen

private

Referenced by SVPESolver().

op

real_convolution_3d SVPESolver::op

private

Referenced by SVPESolver(), and solve().

rdielectric

real_function_3d SVPESolver::rdielectric

private

Referenced by SVPESolver(), and solve().

sigma

const double SVPESolver::sigma

private

Referenced by SVPESolver().

thresh

const double SVPESolver::thresh

private

Referenced by SVPESolver(), and solve().

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

• svpe.cc