A nuclear correlation factor class. More...

#include <correlationfactor.h>

Inheritance diagram for madness::GradientalGaussSlater:

Collaboration diagram for madness::GradientalGaussSlater:

[legend]

Public Member Functions
	GradientalGaussSlater (World &world, const Molecule &mol, const double a)
	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

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

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 Attributes
const double	a

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

A nuclear correlation factor class.

The nuclear correlation factor is given by [f R = \prod S_A ; S_A=exp(-Z_A r_{1A}) + ( 1 - exp(-r_{1A}^2) ) ]f

Constructor & Destructor Documentation

◆ GradientalGaussSlater()

madness::GradientalGaussSlater::GradientalGaussSlater	(	World &	world,
		const Molecule &	mol,
		const double	a
	)

inline

ctor

Parameters

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

References a, madness::Molecule::get_eprec(), madness::print(), madness::World::rank(), and madness::NuclearCorrelationFactor::world.

Member Function Documentation

◆ S()

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

inlineprivatevirtual

the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

References a, and Z.

◆ Sp()

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

inlineprivatevirtual

radial part first derivative of the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

References a, madness::NuclearCorrelationFactor::smoothed_unitvec(), and Z.

◆ Spp_div_S()

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

inlineprivatevirtual

second derivative of the nuclear correlation factor

-1/2 S"/S - Z/r

Implements madness::NuclearCorrelationFactor.

References a, a2, e(), madness::g, and Z.

◆ Sr_div_S()

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

inlineprivatevirtual

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

$\frac{\partial S(\rho)}{\partial \rho} \frac{1}{S(\rho)}$

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

$\rho = |\vec r - \vec R_A |$

Implements madness::NuclearCorrelationFactor.

References a, e(), madness::g, and Z.

◆ Srr_div_S()

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

inlineprivatevirtual

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

$\frac{\partial^2 S(\rho)}{\partial \rho^2} \frac{1}{S(\rho)}$

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

$\rho = |\vec r - \vec R_A |$

Implements madness::NuclearCorrelationFactor.

References a, e(), madness::g, madness::power< 4 >(), and Z.

◆ Srrr_div_S()

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

inlineprivatevirtual

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

$\frac{\partial^3 S(\rho)}{\partial \rho^3} \frac{1}{S(\rho)}$

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

$\rho = |\vec r - \vec R_A |$

Implements madness::NuclearCorrelationFactor.

References a, e(), madness::g, madness::power< 3 >(), madness::power< 4 >(), madness::power< 6 >(), and Z.

◆ type()

corrfactype madness::GradientalGaussSlater::type ( ) const

inlinevirtual

Implements madness::NuclearCorrelationFactor.

References madness::NuclearCorrelationFactor::GradientalGaussSlater.

◆ U2X_spherical()

double madness::GradientalGaussSlater::U2X_spherical	(	const double &	r,
		const double &	Z,
		const double &	rcut
	)		const

inlineprivatevirtual

derivative of the U2 potential wrt nuclear coordinate X (spherical part)

need to reimplement this for all derived classes due to the range for r -> 0, where the singular terms cancel. With

$\rho = \left| \vec r- \vec R_A \right|$

returns the term in the parenthesis without the the derivative of rho

$\frac{\partial U_2}{\partial X_A} = \frac{\partial \rho}{\partial X} \left(-\frac{1}{2}\frac{S''' S - S'' S'}{S^2} + \frac{1}{\rho^2}\frac{S'}{S} - \frac{1}{\rho} \frac{S''S - S'^2}{S^2} + \frac{Z_A}{\rho^2}\right)$