Switches between positive values Vint and Vext with special log derivative. More...

#include <molecularmask.h>

Inheritance diagram for MolecularVolumeExponentialSwitch:

Collaboration diagram for MolecularVolumeExponentialSwitch:

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Public Member Functions
	MolecularVolumeExponentialSwitch (double sigma, double Vint, double Vext, const std::vector< double > atomic_radii, const std::vector< madness::coord_3d > atomic_coords)

virtual double	operator() (const madness::coord_3d &r) const

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

Public Member Functions inherited from madness::FunctionFunctorInterface< double, 3 >
	FunctionFunctorInterface ()

virtual	~FunctionFunctorInterface ()

virtual coeffT	coeff (const keyT &) const

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)`

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

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?

void	set_length_scale (double lo)
	adapt the special level to resolve the smallest length scale

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

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

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

Private Attributes
const MolecularVolumeComplementMask	cmask

const double	fac

const double	Vext

const double	Vint

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

typedef Key< NDIM >	keyT

typedef double	value_type

Public Attributes inherited from madness::FunctionFunctorInterface< double, 3 >
Level	special_level_

Detailed Description

Switches between positive values Vint and Vext with special log derivative.

Switches between positive values Vint on the interior and Vext on the interior. It has value

$V_(r,\sigma) = \exp \left( \log V_{int} C(r,\sigma) + \log V_{ext} (1 - C(r,\sigma) \right) = V_{ext} \exp \left( \log \frac{V_{int}}{V_{ext}} C(r,\sigma) \right) = V_{int} \exp \left( \log \frac{V_{ext}}{V_{int}} \overline{C}(r,\sigma) \right)$

where $C(r,\sigma)$ is the regular volume mask provided by MolecularVolumeMask, and $\overline{C}$ is its complement. Its log-derivative is precisely located in the surface with value

$\nabla \log V = \frac{\nabla V}{V} = \log \frac{V_{int}}{V_{ext}} \nabla C$

with $\nabla C$ already being computed by MolecularVolumeMaskGrad. The advantage of this is that if $\| V_{ext} - V_{int} \|$ is big, the log derivative of the regular volume mask ( ) is displaced from the surface (perhaps by multiple values of $\sigma$ ). This leads to slow convergence w.r.t $\sigma$ and potential inaccuracies depending how the numerical representation is computed. The surface charge in dielectric problems is controlled by $\nabla \log \epsilon$ and hence the dielectric should employ this form of the switch.

Constructor & Destructor Documentation

◆ MolecularVolumeExponentialSwitch()

MolecularVolumeExponentialSwitch::MolecularVolumeExponentialSwitch	(	double	sigma,
		double	Vint,
		double	Vext,
		const std::vector< double >	atomic_radii,
		const std::vector< madness::coord_3d >	atomic_coords
	)

inline

References Vext, and Vint.

Member Function Documentation

◆ operator()()

virtual double MolecularVolumeExponentialSwitch::operator() ( const madness::coord_3d & r ) const

inlinevirtual

References c, cmask, fac, Vext, and Vint.

◆ special_points()

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

inlinevirtual

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

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

References cmask, and MolecularVolumeComplementMask::special_points().

Member Data Documentation

◆ cmask

const MolecularVolumeComplementMask MolecularVolumeExponentialSwitch::cmask

private

Referenced by operator()(), and special_points().

◆ fac

const double MolecularVolumeExponentialSwitch::fac

private

Referenced by operator()().

◆ Vext

const double MolecularVolumeExponentialSwitch::Vext

private

Referenced by MolecularVolumeExponentialSwitch(), and operator()().

◆ Vint

const double MolecularVolumeExponentialSwitch::Vint

private

Referenced by MolecularVolumeExponentialSwitch(), and operator()().

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

molecularmask.h

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MolecularVolumeExponentialSwitch()

Member Function Documentation

◆ operator()()

◆ special_points()

Member Data Documentation

◆ cmask

◆ fac

◆ Vext

◆ Vint