#include <molecular_functors.h>

Inheritance diagram for madchem::MolecularGuessDensityFunctor:

Collaboration diagram for madchem::MolecularGuessDensityFunctor:

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Public Member Functions
	MolecularGuessDensityFunctor (const madness::Molecule &molecule, const madness::AtomicBasisSet &aobasis)

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

std::vector< madness::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 ()
	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 madness::AtomicBasisSet &	aobasis

const madness::Molecule &	molecule

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_

Constructor & Destructor Documentation

◆ MolecularGuessDensityFunctor()

madchem::MolecularGuessDensityFunctor::MolecularGuessDensityFunctor	(	const madness::Molecule &	molecule,
		const madness::AtomicBasisSet &	aobasis
	)

inline

Member Function Documentation

◆ operator()()

double madchem::MolecularGuessDensityFunctor::operator() ( const madness::coord_3d & x ) const

inline

References aobasis, madness::AtomicBasisSet::eval_guess_density(), and molecule.

◆ special_points()

std::vector< madness::coord_3d > madchem::MolecularGuessDensityFunctor::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::Molecule::get_all_coords_vec(), and molecule.

Member Data Documentation

◆ aobasis

const madness::AtomicBasisSet& madchem::MolecularGuessDensityFunctor::aobasis

private

Referenced by operator()().

◆ molecule

const madness::Molecule& madchem::MolecularGuessDensityFunctor::molecule

private

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

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

molecular_functors.h

Public Member Functions

Private Attributes

Additional Inherited Members