Setup the tip-molecule problem. More...

#include <density.h>

Inheritance diagram for TipMolecule:

Collaboration diagram for TipMolecule:

Public Member Functions
	TipMolecule (double eps, double penalty, const Tensor< double > &denscoeffs, const std::vector< Atom * > &atoms, const std::vector< BasisFunc > &basis, double phi, double d)
	Sets up the data for the problem-inspecific parts. More...

virtual	~TipMolecule ()

double	operator() (const Vector< double, 3 > &x) const
	The operator for projecting a MADNESS function. More...

virtual double	DirichletCond (const Vector< double, 3 > &x) const

virtual double	Inhomogeneity (const Vector< double, 3 > &x) const
	The PDE's inhomogeneity. More...

virtual double	ElectronDensity (const Vector< double, 3 > &x) const

std::vector< Vector< double, 3 > >	special_points () const
	Override this to return list of special points to be refined more deeply. More...

Level	special_level ()
	Override this change level refinement for special points (default is 6) More...

Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >
virtual bool	screened (const Vector< double, NDIM > &c1, const Vector< double, NDIM > &c2) const
	Can we screen this function based on the bounding box information? More...

virtual bool	supports_vectorized () const
	Does the interface support a vectorized operator()? More...

virtual void	operator() (const Vector< double , 1 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 2 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 3 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 4 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 5 > &xvals, double fvals, int npts) const

virtual void	operator() (const Vector< double , 6 > &xvals, double fvals, int npts) const

virtual double	operator() (const Vector< double, NDIM > &x) const =0
	You should implement this to return `f(x)` More...

virtual	~FunctionFunctorInterface ()

virtual coeffT	coeff (const keyT &) const

virtual coeffT	values (const keyT &key, const Tensor< double > &tensor) const

virtual bool	provides_coeff () const
	does this functor directly provide sum coefficients? or only function values? More...

Public Attributes
FunctorOutput	fop

Protected Attributes
GaussianDomainMask	dmi

SignedDFInterface< 3 > *	tip

SignedDFInterface< 3 > *	solid

double	penalty_prefact

double	eps

int	dda_init_level

int	pdens_init_level

int	edens_init_level

const Tensor< double > &	denscoeffs

const std::vector< BasisFunc > &	basis

std::vector< Vector< double, 3 > >	atom_centers

double	phi

double	d

double	proton_stdev

double	proton_inverse

Additional Inherited Members
Public Types inherited from madness::FunctionFunctorInterface< double, 3 >
typedef GenTensor< double >	coeffT

typedef Key< NDIM >	keyT

Detailed Description

Setup the tip-molecule problem.

Constructor & Destructor Documentation

TipMolecule::TipMolecule	(	double	eps,
		double	penalty,
		const Tensor< double > &	denscoeffs,
		const std::vector< Atom * > &	atoms,
		const std::vector< BasisFunc > &	basis,
		double	phi,
		double	d
	)

inline

Sets up the data for the problem-inspecific parts.

References mpfr::ceil(), mpfr::log(), and sqrt().

virtual TipMolecule::~TipMolecule ( )

inlinevirtual

Member Function Documentation

virtual double TipMolecule::DirichletCond ( const Vector< double, 3 > & x ) const

inlinevirtual

virtual double TipMolecule::ElectronDensity ( const Vector< double, 3 > & x ) const

inlinevirtual

References func().

virtual double TipMolecule::Inhomogeneity ( const Vector< double, 3 > & x ) const

inlinevirtual

The PDE's inhomogeneity.

The Inhomogeneity is -4Pi n(x).

References madness::Vector< T, N >::begin(), mpfr::exp(), madness::norm(), madness::constants::pi, and sqrt().

double TipMolecule::operator() ( const Vector< double, 3 > & x ) const

inline

The operator for projecting a MADNESS function.

References DENSITY, DIRICHLET_RHS, DOMAIN_MASK, ELECTRON_DENSITY, madness::error(), madness::GaussianDomainMask::mask(), madness::constants::pi, madness::SignedDFInterface< NDIM >::sdf(), SURFACE, and madness::GaussianDomainMask::surface().

Level TipMolecule::special_level ( )

inlinevirtual

Override this change level refinement for special points (default is 6)

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

References DENSITY, DOMAIN_MASK, ELECTRON_DENSITY, and SURFACE.

std::vector<Vector<double, 3> > TipMolecule::special_points ( ) const

inlinevirtual

Override this to return list of special points to be refined more deeply.

Reimplemented from madness::FunctionFunctorInterface< double, 3 >.

References DOMAIN_MASK, and SURFACE.

Member Data Documentation

std::vector<Vector<double, 3> > TipMolecule::atom_centers

protected

const std::vector<BasisFunc>& TipMolecule::basis

protected

double TipMolecule::d

protected

int TipMolecule::dda_init_level

protected

const Tensor<double>& TipMolecule::denscoeffs

protected

GaussianDomainMask TipMolecule::dmi

protected

int TipMolecule::edens_init_level

protected

double TipMolecule::eps

protected

FunctorOutput TipMolecule::fop

which function to use when projecting:

the weighted surface (SURFACE)
the rhs of the auxiliary DE (DIRICHLET_RHS)
the domain mask (DOMAIN_MASK)
the total charge density (DENSITY)
the electron charge density (ELECTRON_DENSITY)

Referenced by main().

int TipMolecule::pdens_init_level

protected

double TipMolecule::penalty_prefact

protected

double TipMolecule::phi

protected

double TipMolecule::proton_inverse

protected

double TipMolecule::proton_stdev

protected

SignedDFInterface<3> * TipMolecule::solid

protected

SignedDFInterface<3>* TipMolecule::tip

protected

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

density.h

Public Member Functions

Public Attributes

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation