evaluates Wigner-Seitz-truncated potential in the simulation cell, due to periodic or nonperiodic source functions More...

#include <potentialmanager.h>

Inheritance diagram for madness::WignerSeitzPotentialFunctor:

[legend]

Collaboration diagram for madness::WignerSeitzPotentialFunctor:

[legend]

Public Member Functions
	WignerSeitzPotentialFunctor (const Molecule &atoms, Tensor< double > c, BoundaryConditions< 3 > b, std::array< KernelRange, 3 > r)
	same as the standard ctor, but lacks the ability to override the lattice sum range

template<typename Int >
	WignerSeitzPotentialFunctor (const Molecule &atoms, Tensor< double > c, BoundaryConditions< 3 > b, std::array< KernelRange, 3 > r, std::array< Int, 3 > lattice_sum_range)

double	operator() (const coord_3d &x) const

std::vector< coord_3d >	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 () 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 &key, const Tensor< double > &tensor) const

Static Public Member Functions
static std::array< std::int64_t, 3 >	make_default_lattice_sum_range (const BoundaryConditions< 3 > &bc, const std::array< KernelRange, 3 > &range)

Private Attributes
const Molecule &	atoms

const BoundaryConditions< 3 >	bc

const Tensor< double >	cell

const std::array< double, 3 >	cell_width

const std::array< std::int64_t, 3 >	lattice_sum_range

const std::array< KernelRange, 3 >	range

const std::array< double, 3 >	rcell_width

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

evaluates Wigner-Seitz-truncated potential in the simulation cell, due to periodic or nonperiodic source functions

Constructor & Destructor Documentation

◆ WignerSeitzPotentialFunctor() [1/2]

template<typename Int >

madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor	(	const Molecule &	atoms,
		Tensor< double >	c,
		BoundaryConditions< 3 >	b,
		std::array< KernelRange, 3 >	r,
		std::array< Int, 3 >	lattice_sum_range
	)

inline

Constructs a WignerSeitzPotentialFunctor evaluating potential in simulation cell c due to point charges atoms optionally periodically repeated according to boundary conditions b and interaction range along each Cartesian direction limited by r . Lattice summation range along each axis can be overridden by specifying lattice_sum_range .

Template Parameters

Int

Parameters

atoms	list of point charges in the simulation cell
c	the simulation cell dimensions
b	the boundary conditions
r	the kernel range
lattice_sum_range	overrides the lattice summation range that by default

References d, and MADNESS_ASSERT.

◆ WignerSeitzPotentialFunctor() [2/2]

madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor	(	const Molecule &	atoms,
		Tensor< double >	c,
		BoundaryConditions< 3 >	b,
		std::array< KernelRange, 3 >	r
	)

inline

same as the standard ctor, but lacks the ability to override the lattice sum range

Member Function Documentation

◆ make_default_lattice_sum_range()

static std::array< std::int64_t, 3 > madness::WignerSeitzPotentialFunctor::make_default_lattice_sum_range	(	const BoundaryConditions< 3 > &	bc,
		const std::array< KernelRange, 3 > &	range
	)

inlinestatic

References d.

◆ operator()()

double madness::WignerSeitzPotentialFunctor::operator() ( const coord_3d & x ) const

References a, std::abs(), atoms, cell_width, d, madness::Molecule::get_atom(), madness::Molecule::get_rcut(), lattice_sum_range, madness::Molecule::natom(), madness::Atom::q, madness::r2(), range, rcell_width, rcut, and madness::smoothed_potential().

◆ special_points()

std::vector< coord_3d > madness::WignerSeitzPotentialFunctor::special_points ( ) const

inlinevirtual

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

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

References madness::NuclearDensityFunctor::atoms, and madness::Molecule::get_all_coords_vec().

Member Data Documentation

◆ atoms

const Molecule& madness::WignerSeitzPotentialFunctor::atoms

private

Referenced by operator()().

◆ bc

const BoundaryConditions<3> madness::WignerSeitzPotentialFunctor::bc

private

◆ cell

const Tensor<double> madness::WignerSeitzPotentialFunctor::cell

private

◆ cell_width

const std::array<double, 3> madness::WignerSeitzPotentialFunctor::cell_width

private

Referenced by operator()().

◆ lattice_sum_range

const std::array<std::int64_t, 3> madness::WignerSeitzPotentialFunctor::lattice_sum_range

private

Referenced by operator()().

◆ range

const std::array<KernelRange, 3> madness::WignerSeitzPotentialFunctor::range

private

Referenced by operator()().

◆ rcell_width

const std::array<double, 3> madness::WignerSeitzPotentialFunctor::rcell_width

private

Referenced by operator()().

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

Public Member Functions

Static Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ WignerSeitzPotentialFunctor() [1/2]

◆ WignerSeitzPotentialFunctor() [2/2]

Member Function Documentation

◆ make_default_lattice_sum_range()

◆ operator()()

◆ special_points()

Member Data Documentation

◆ atoms

◆ bc

◆ cell

◆ cell_width

◆ lattice_sum_range

◆ range

◆ rcell_width