MADNESS  0.10.1
Public Member Functions | Private Member Functions | Private Attributes | List of all members
madness::PseudoNuclearCorrelationFactor Class Reference

#include <correlationfactor.h>

Inheritance diagram for madness::PseudoNuclearCorrelationFactor:
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Collaboration diagram for madness::PseudoNuclearCorrelationFactor:
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Public Member Functions

 PseudoNuclearCorrelationFactor (World &world, const Molecule &mol, const std::shared_ptr< PotentialManager > pot, const double fac)
 ctor More...
 
real_function_3d apply_U (const real_function_3d &rhs) const
 apply the regularized potential U_nuc on a given function rhs More...
 
corrfactype type () const
 
const real_function_3d U2 () const
 return the U2 term of the correlation function More...
 
- Public Member Functions inherited from madness::NuclearCorrelationFactor
 NuclearCorrelationFactor (World &world, const Molecule &mol)
 ctor More...
 
virtual ~NuclearCorrelationFactor ()
 virtual destructor More...
 
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 More...
 
virtual real_function_3d function () const
 return the nuclear correlation factor More...
 
void initialize (const double vtol1)
 initialize the regularized potentials U1 and U2 More...
 
virtual real_function_3d inverse () const
 return the inverse nuclear correlation factor More...
 
coord_3d smoothed_unitvec (const coord_3d &xyz, double smoothing=0.0) const
 smoothed unit vector for the computation of the U1 potential More...
 
virtual real_function_3d square () const
 return the square of the nuclear correlation factor More...
 
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 More...
 
std::vector< real_function_3dU1vec () const
 return the U1 functions in a vector More...
 

Private Member Functions

double S (const double &r, const double &Z) const
 the nuclear correlation factor More...
 
coord_3d Sp (const coord_3d &vr1A, const double &Z) const
 radial part first derivative of the nuclear correlation factor More...
 
double Spp_div_S (const double &r, const double &Z) const
 second derivative of the nuclear correlation factor More...
 
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) More...
 

Private Attributes

double eprec
 
const double fac
 the factor of the correlation factor: R=fac; More...
 
std::shared_ptr< PotentialManagerpotentialmanager
 underlying potential (=molecule) More...
 

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_3dU1_function
 the three components of the U1 potential More...
 
real_function_3d U2_function
 the purely local U2 potential, having absorbed the nuclear pot V_nuc More...
 

Constructor & Destructor Documentation

◆ PseudoNuclearCorrelationFactor()

madness::PseudoNuclearCorrelationFactor::PseudoNuclearCorrelationFactor ( World world,
const Molecule mol,
const std::shared_ptr< PotentialManager pot,
const double  fac 
)
inline

ctor

Parameters
[in]worldthe world
[in]molmolecule with the sites of the nuclei

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

Member Function Documentation

◆ apply_U()

real_function_3d madness::PseudoNuclearCorrelationFactor::apply_U ( const real_function_3d rhs) const
inlinevirtual

apply the regularized potential U_nuc on a given function rhs

overload the base class method for efficiency

Reimplemented from madness::NuclearCorrelationFactor.

References madness::Function< T, NDIM >::truncate(), and madness::NuclearCorrelationFactor::U2().

◆ S()

double madness::PseudoNuclearCorrelationFactor::S ( const double &  r,
const double &  Z 
) const
inlineprivatevirtual

the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

◆ Sp()

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

radial part first derivative of the nuclear correlation factor

Implements madness::NuclearCorrelationFactor.

◆ Spp_div_S()

double madness::PseudoNuclearCorrelationFactor::Spp_div_S ( const double &  r,
const double &  Z 
) const
inlineprivatevirtual

◆ Sr_div_S()

double madness::PseudoNuclearCorrelationFactor::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.

◆ Srr_div_S()

double madness::PseudoNuclearCorrelationFactor::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.

◆ Srrr_div_S()

double madness::PseudoNuclearCorrelationFactor::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.

◆ type()

corrfactype madness::PseudoNuclearCorrelationFactor::type ( ) const
inlinevirtual

◆ U2()

const real_function_3d madness::PseudoNuclearCorrelationFactor::U2 ( ) const
inlinevirtual

return the U2 term of the correlation function

overloading to avoid inconsistent state of U2, which needs the nuclear potential

Reimplemented from madness::NuclearCorrelationFactor.

References MADNESS_ASSERT.

◆ U2X_spherical()

double madness::PseudoNuclearCorrelationFactor::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

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

Reimplemented from madness::NuclearCorrelationFactor.

References madness::dsmoothed_potential(), rcut, and Z.

Member Data Documentation

◆ eprec

double madness::PseudoNuclearCorrelationFactor::eprec
private

◆ fac

const double madness::PseudoNuclearCorrelationFactor::fac
private

the factor of the correlation factor: R=fac;

◆ potentialmanager

std::shared_ptr<PotentialManager> madness::PseudoNuclearCorrelationFactor::potentialmanager
private

underlying potential (=molecule)


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