MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
MolecularVolumeExponentialSwitch Class Reference

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

#include <molecularmask.h>

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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 > &, double *, int) const
virtual void operator() (const Vector< double *, 2 > &, double *, int) const
virtual void operator() (const Vector< double *, 3 > &, double *, int) const
virtual void operator() (const Vector< double *, 4 > &, double *, int) const
virtual void operator() (const Vector< double *, 5 > &, double *, int) const
virtual void operator() (const Vector< double *, 6 > &, double *, int) 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 > &, const Vector< double, NDIM > &) 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 () const
 Override this to change the minimum level of refinement at special points (default is 6).
virtual bool supports_vectorized () const
 Does the interface support a vectorized operator()?
virtual coeffT values (const keyT &, const Tensor< double > &) 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 ( $ C $) 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 cmask, fac, sigma, 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.

Member Data Documentation

◆ cmask

const MolecularVolumeComplementMask MolecularVolumeExponentialSwitch::cmask
private

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

◆ fac

const double MolecularVolumeExponentialSwitch::fac
private

Referenced by MolecularVolumeExponentialSwitch(), and 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:
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