#include <AC.h>

Public Member Functions
	AC ()=default

	AC (const AC &other)

	AC (const ACParameters< NDIM > &ac_param)

	AC (World &world, std::shared_ptr< SCF > calc)

Function< double, NDIM >	apply (Function< double, NDIM > xc_functional) const

Function< double, NDIM >	apply (Function< double, NDIM > xc_functional, const Function< double, NDIM > v_hartree) const

bool	initialized () const

Private Member Functions
double	shift () const

Private Attributes
ACParameters< NDIM >	ac_param_
	Parameter for the asymtotic correction.

bool	initialized_ =false

Detailed Description

template<unsigned long int NDIM>
class madness::AC< NDIM >

Asymptotic correction for DFT. In the correction the xc-potential is replaced by an 1/r term far away from the nuclei to give the correct asymptotic behavior. Close to the nuclei the standard xc-potential is used. The transition between the different potentials is achieved via a linear interpolation. for more information see: Molecular Physics, Vol. 103, No. 2–3, 20 January–10 February 2005, 413–424; The Journal of Chemical Physics 109, 10180 (1998); doi: 10.1063/1.477711; Molecular Physics, 1999, VOL.97, No. 7, 859-868

Constructor & Destructor Documentation

◆ AC() [1/4]

template<unsigned long int NDIM>

madness::AC< NDIM >::AC ( )

default

◆ AC() [2/4]

template<unsigned long int NDIM>

madness::AC< NDIM >::AC ( const ACParameters< NDIM > & ac_param )

inline

◆ AC() [3/4]

template<unsigned long int NDIM>

madness::AC< NDIM >::AC	(	World &	world,
		std::shared_ptr< SCF >	calc
	)

inline

References madness::AC< NDIM >::ac_param_, madness::WorldGopInterface::broadcast_serializable(), madness::World::gop, madness::AC< NDIM >::initialized_, and madness::World::rank().

◆ AC() [4/4]

template<unsigned long int NDIM>

madness::AC< NDIM >::AC ( const AC< NDIM > & other )

inline

Member Function Documentation

◆ apply() [1/2]

template<unsigned long int NDIM>

Function< double, NDIM > madness::AC< NDIM >::apply ( Function< double, NDIM > xc_functional ) const

inline

/// correction of the exchange correlation potential using the multipole approximation to describe asymptotic behaviour

Parameters

[in]	xc_functional	uncorrected (standard) exchange correlation potential
[out]		corrected exchange correlation potential

References madness::AC< NDIM >::ac_param_, madness::AC< NDIM >::initialized(), MADNESS_ASSERT, MADNESS_EXCEPTION, and madness::AC< NDIM >::shift().

Referenced by madness::AC< NDIM >::apply(), madness::Nemo::compute_nemo_potentials(), main(), and madness::Nemo::make_fock_operator().

◆ apply() [2/2]

template<unsigned long int NDIM>

Function< double, NDIM > madness::AC< NDIM >::apply	(	Function< double, NDIM >	xc_functional,
		const Function< double, NDIM >	v_hartree
	)		const

inline

correction of the exchange correlation potential using the hartree potential to describe asymptotic behaviour

Parameters

[in]	xc_functional	uncorrected (standard) exchange correlation potential
[in]	v_hartree	potential to describe asymptotic behaviour
[out]		corrected exchange correlation potential

References madness::AC< NDIM >::ac_param_, madness::AC< NDIM >::apply(), madness::AC< NDIM >::initialized(), MADNESS_ASSERT, NDIM, and madness::AC< NDIM >::shift().