MADNESS: madness::Nemo Class Reference

MADNESS version 0.9

The Nemo class. More...

#include <nemo.h>

Inheritance diagram for madness::Nemo:

Inheritance graph

Collaboration diagram for madness::Nemo:

Collaboration graph

Public Member Functions
	Nemo (World &world1, std::shared_ptr< SCF > calc)
	ctor More...

double	value ()

double	value (const Tensor< double > &x)
	Should return the value of the objective function. More...

Tensor< double >	gradient (const Tensor< double > &x)
	Should return the derivative of the function. More...

std::shared_ptr< SCF >	get_calc () const

tensorT	compute_fock_matrix (const vecfuncT &nemo, const tensorT &occ) const
	compute the Fock matrix from scratch More...

Public Member Functions inherited from madness::OptimizationTargetInterface
virtual bool	provides_gradient () const
	Override this to return true if the derivative is implemented. More...

virtual void	value_and_gradient (const Tensor< double > &x, double &value, Tensor< double > &gradient)
	Reimplement if more efficient to evaluate both value and gradient in one call. More...

double	test_gradient (Tensor< double > &x, double value_precision, bool doprint=true)
	Numerical test of the derivative ... optionally prints to stdout, returns max abs error. More...

virtual	~OptimizationTargetInterface ()

Public Attributes
std::shared_ptr < NuclearCorrelationFactor >	nuclear_correlation
	the nuclear correlation factor More...

real_function_3d	R
	the nuclear correlation factor More...

real_function_3d	R_inverse
	the inverse nuclear correlation factor More...

Detailed Description

The Nemo class.

Constructor & Destructor Documentation

madness::Nemo::Nemo	(	World &	world1,
		std::shared_ptr< SCF >	calc
	)

inline

ctor

Parameters

[in]	world	the world
[in]	calc	the SCF

References madness::create_nuclear_correlation_factor(), SCFParameters::econv, SCFParameters::lo, nuclear_correlation, SCF::param, R, and R_inverse.

Member Function Documentation

tensorT madness::Nemo::compute_fock_matrix	(	const vecfuncT &	nemo,
		const tensorT &	occ
	)		const

compute the Fock matrix from scratch

References madness::add(), madness::mul(), psi(), R, and madness::sub().

Referenced by value().

std::shared_ptr<SCF> madness::Nemo::get_calc ( ) const

inline

Referenced by main(), and madness::HartreeFock< T, NDIM >::value().

Tensor<double> madness::Nemo::gradient ( const Tensor< double > & x )

inlinevirtual

Should return the derivative of the function.

Reimplemented from madness::OptimizationTargetInterface.

References MADNESS_EXCEPTION.

double madness::Nemo::value ( )

inline

References value().

Referenced by main(), madness::HartreeFock< T, NDIM >::value(), and value().

double madness::Nemo::value ( const Tensor< double > & x )

virtual

Should return the value of the objective function.

Implements madness::OptimizationTargetInterface.

References compute_fock_matrix(), energy(), madness::mul(), madness::print(), psi(), R, R_inverse, madness::World::rank(), and madness::truncate().

Member Data Documentation

std::shared_ptr<NuclearCorrelationFactor> madness::Nemo::nuclear_correlation

the nuclear correlation factor

Referenced by main(), Nemo(), and madness::HartreeFock< T, NDIM >::value().

real_function_3d madness::Nemo::R

the nuclear correlation factor

Referenced by compute_fock_matrix(), Nemo(), madness::HartreeFock< T, NDIM >::value(), and value().

real_function_3d madness::Nemo::R_inverse

the inverse nuclear correlation factor

Referenced by Nemo(), and value().

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