compute the derivative of U3 wrt the displacement of atom A, coord axis More...

#include <correlationfactor.h>

Inheritance diagram for madness::NuclearCorrelationFactor::U3X_functor:

Collaboration diagram for madness::NuclearCorrelationFactor::U3X_functor:

[legend]

Public Member Functions
	U3X_functor (const NuclearCorrelationFactor *ncf, const size_t iatom, const int axis)

double	operator() (const coord_3d &xyz) const

std::vector< coord_3d >	special_points () const
	Override this to return list of special points to be refined more deeply. More...

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)` More...

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

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...

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

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

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

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

Private Attributes
const int	axis

const size_t	iatom

const NuclearCorrelationFactor *	ncf

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

compute the derivative of U3 wrt the displacement of atom A, coord axis

$U_3^{X_A} = -\sum_{B\neq A}\left(\frac{\vec S_A'}{S_A}\right)^X\cdot\left(\frac{\vec S_B'}{S_B}\right)$

with

$\left(\frac{\vec S_A'}{S_A}\right)^X = \frac{\partial \rho}{\partial X}\left(\frac{S''_A}{S_A} -\left(\frac{S'_A}{S_A}\right)^2\right)\vec n_{1A} + \left(\frac{S'_A}{S_A}\right)\frac{\partial \vec n_{1A}}{\partial X}$

Constructor & Destructor Documentation

◆ U3X_functor()

madness::NuclearCorrelationFactor::U3X_functor::U3X_functor	(	const NuclearCorrelationFactor *	ncf,
		const size_t	iatom,
		const int	axis
	)

inline

Member Function Documentation

◆ operator()()

double madness::NuclearCorrelationFactor::U3X_functor::operator() ( const coord_3d & xyz ) const

inline

References axis, madness::dot(), madness::Atom::get_coords(), iatom, madness::Vector< T, N >::normf(), and madness::Atom::q.

◆ special_points()

std::vector<coord_3d> madness::NuclearCorrelationFactor::U3X_functor::special_points ( ) const

inlinevirtual

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

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

Member Data Documentation

◆ axis

const int madness::NuclearCorrelationFactor::U3X_functor::axis

private

Referenced by operator()().

◆ iatom

const size_t madness::NuclearCorrelationFactor::U3X_functor::iatom

private

Referenced by operator()().

◆ ncf

const NuclearCorrelationFactor* madness::NuclearCorrelationFactor::U3X_functor::ncf

private

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

correlationfactor.h

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ U3X_functor()

Member Function Documentation

◆ operator()()

◆ special_points()

Member Data Documentation

◆ axis

◆ iatom

◆ ncf