madness::AdhocNuclearCorrelationFactor Class Reference

this ncf has no information about itself, only U2 and U1 assigned More...

#include <correlationfactor.h>

Inheritance diagram for madness::AdhocNuclearCorrelationFactor:

Collaboration diagram for madness::AdhocNuclearCorrelationFactor:

Public Member Functions
	AdhocNuclearCorrelationFactor (World &world, const real_function_3d U2, const std::vector< real_function_3d > &U1)
	ctor
corrfactype	type () const
Public Member Functions inherited from madness::NuclearCorrelationFactor
	NuclearCorrelationFactor (World &world, const Molecule &mol)
	ctor
virtual	~NuclearCorrelationFactor ()
	virtual destructor
virtual real_function_3d	apply_U (const real_function_3d &rhs) const
	apply the regularized potential U_nuc on a given function rhs
coord_3d	dsmoothed_unitvec (const coord_3d &xyz, const int axis, double smoothing=0.0) const
	derivative of smoothed unit vector wrt the electronic coordinate
virtual real_function_3d	function () const
	return the nuclear correlation factor
void	initialize (const double vtol1)
	initialize the regularized potentials U1 and U2
virtual real_function_3d	inverse () const
	return the inverse nuclear correlation factor
coord_3d	smoothed_unitvec (const coord_3d &xyz, double smoothing=0.0) const
	smoothed unit vector for the computation of the U1 potential
virtual real_function_3d	square () const
	return the square of the nuclear correlation factor
virtual real_function_3d	square_times_V_derivative (const int iatom, const int axis) const
virtual const real_function_3d	U1 (const int axis) const
	return the U1 term of the correlation function
std::vector< real_function_3d >	U1vec () const
	return the U1 functions in a vector
virtual const real_function_3d	U2 () const
	return the U2 term of the correlation function
virtual double	U2X_spherical (const double &r, const double &Z, const double &rcut) const
	derivative of the U2 potential wrt nuclear coordinate X (spherical part)

Private Member Functions
double	S (const double &r, const double &Z) const
	the nuclear correlation factor
coord_3d	Sp (const coord_3d &vr1A, const double &Z) const
	radial part first derivative of the nuclear correlation factor
double	Spp_div_S (const double &r, const double &Z) const
	second derivative of the nuclear correlation factor
double	Sr_div_S (const double &r, const double &Z) const
double	Srr_div_S (const double &r, const double &Z) const
double	Srrr_div_S (const double &r, const double &Z) const

Additional Inherited Members
Public Types inherited from madness::NuclearCorrelationFactor
enum	corrfactype {   None , GradientalGaussSlater , GaussSlater , LinearSlater ,   Polynomial , Slater , poly4erfc , Two ,   Adhoc }
typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > >	functorT
Protected Attributes inherited from madness::NuclearCorrelationFactor
std::vector< real_function_3d >	U1_function
	the three components of the U1 potential
real_function_3d	U2_function
	the purely local U2 potential, having absorbed the nuclear pot V_nuc

Detailed Description

this ncf has no information about itself, only U2 and U1 assigned

Constructor & Destructor Documentation

AdhocNuclearCorrelationFactor()

madness::AdhocNuclearCorrelationFactor::AdhocNuclearCorrelationFactor ( World &  world, const real_function_3d  U2, const std::vector< real_function_3d > &  U1  )

inline

ctor

Parameters

[in]	world	the world
[in]	mol	molecule with the sites of the nuclei

References print(), and madness::World::rank().

Member Function Documentation

S()

double madness::AdhocNuclearCorrelationFactor::S ( const double &  r, const double &  Z  ) const

inlineprivatevirtual

the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

References MADNESS_EXCEPTION.

Sp()

coord_3d madness::AdhocNuclearCorrelationFactor::Sp ( const coord_3d &  vr1A, const double &  Z  ) const

inlineprivatevirtual

radial part first derivative of the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

References MADNESS_EXCEPTION.

Spp_div_S()

double madness::AdhocNuclearCorrelationFactor::Spp_div_S ( const double &  r, const double &  Z  ) const

inlineprivatevirtual

second derivative of the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

References MADNESS_EXCEPTION.

Sr_div_S()

double madness::AdhocNuclearCorrelationFactor::Sr_div_S ( const double &  r, const double &  Z  ) const

inlineprivatevirtual

first derivative of the NCF with respect to the relative distance rho

where the distance of the electron to the nucleus A is given by

Implements madness::NuclearCorrelationFactor.

References MADNESS_EXCEPTION.

Srr_div_S()

double madness::AdhocNuclearCorrelationFactor::Srr_div_S ( const double &  r, const double &  Z  ) const

inlineprivatevirtual

second derivative of the NCF with respect to the relative distance rho

where the distance of the electron to the nucleus A is given by

Implements madness::NuclearCorrelationFactor.

References MADNESS_EXCEPTION.

Srrr_div_S()

double madness::AdhocNuclearCorrelationFactor::Srrr_div_S ( const double &  r, const double &  Z  ) const

inlineprivatevirtual

third derivative of the NCF with respect to the relative distance rho

where the distance of the electron to the nucleus A is given by

Implements madness::NuclearCorrelationFactor.

References MADNESS_EXCEPTION.

type()

corrfactype madness::AdhocNuclearCorrelationFactor::type ( ) const

inlinevirtual

Implements madness::NuclearCorrelationFactor.

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

• correlationfactor.h