#include <SCFOperators.h>

Inheritance diagram for madness::Coulomb< T, NDIM >:

Collaboration diagram for madness::Coulomb< T, NDIM >:

[legend]

Classes
class	MacroTaskCoulomb

Public Member Functions
	Coulomb (World &world)
	default empty ctor

	Coulomb (World &world, const double lo, const double thresh=FunctionDefaults< 3 >::get_thresh())
	default empty ctor

	Coulomb (World &world, const Nemo *nemo)
	ctor with a Nemo calculation providing the MOs and density

	Coulomb (World &world, const SCF *calc)
	ctor with an SCF calculation providing the MOs and density

real_function_3d	compute_density (const SCF *calc) const

Function< T, NDIM >	compute_potential (const Function< T, NDIM > &density) const
	given a density compute the Coulomb potential

real_function_3d	compute_potential (const Nemo *nemo) const
	given a set of MOs in an SCF calculation, compute the Coulomb potential

real_function_3d	compute_potential (const SCF *calc) const
	given a set of MOs in an SCF calculation, compute the Coulomb potential

std::string	info () const
	print some information about this operator

T	operator() (const Function< T, NDIM > &bra, const Function< T, NDIM > &ket) const
	compute the matrix element <bra \| op \| ket>

Function< T, NDIM >	operator() (const Function< T, NDIM > &ket) const

Tensor< T >	operator() (const std::vector< Function< T, NDIM > > &vbra, const std::vector< Function< T, NDIM > > &vket) const

std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vket) const

real_function_3d &	potential ()
	setter for the Coulomb potential

const real_function_3d &	potential () const
	getter for the Coulomb potential

void	reset_poisson_operator_ptr (const double lo, const double econv)

Coulomb &	set_taskq (std::shared_ptr< MacroTaskQ > taskq1)

Public Member Functions inherited from madness::SCFOperatorBase< T, NDIM >
	SCFOperatorBase ()=default

	SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq)

virtual	~SCFOperatorBase ()

virtual tensorT	operator() (const vecfuncT &vbra, const vecfuncT &vket) const =0
	compute the matrix <vbra \| op \| vket>

virtual vecfuncT	operator() (const vecfuncT &vket) const =0
	apply this operator on the argument vector of functions

Private Attributes
double	lo =1.e-4

std::shared_ptr< real_convolution_3d >	poisson

real_function_3d	vcoul
	the coulomb potential

World &	world

Additional Inherited Members
Public Types inherited from madness::SCFOperatorBase< T, NDIM >
typedef Function< T, NDIM >	functionT

typedef Tensor< T >	tensorT

typedef std::vector< functionT >	vecfuncT

Public Attributes inherited from madness::SCFOperatorBase< T, NDIM >
std::shared_ptr< MacroTaskQ >	taskq =0

Constructor & Destructor Documentation

◆ Coulomb() [1/4]

template<typename T , std::size_t NDIM>

madness::Coulomb< T, NDIM >::Coulomb ( World & world )

inline

default empty ctor

◆ Coulomb() [2/4]

template<typename T , std::size_t NDIM>

madness::Coulomb< T, NDIM >::Coulomb	(	World &	world,
		const double	lo,
		const double	thresh = `FunctionDefaults<3>::get_thresh()`
	)

inline

default empty ctor

References madness::Coulomb< T, NDIM >::lo, madness::Coulomb< T, NDIM >::reset_poisson_operator_ptr(), and thresh.

◆ Coulomb() [3/4]

template<typename T , std::size_t NDIM>

madness::Coulomb< T, NDIM >::Coulomb	(	World &	world,
		const SCF *	calc
	)

ctor with an SCF calculation providing the MOs and density

References madness::Coulomb< T, NDIM >::compute_potential(), madness::CalculationParameters::econv(), madness::CalculationParameters::lo(), madness::SCF::param, madness::Coulomb< T, NDIM >::reset_poisson_operator_ptr(), and madness::Coulomb< T, NDIM >::vcoul.

◆ Coulomb() [4/4]

template<typename T , std::size_t NDIM>

madness::Coulomb< T, NDIM >::Coulomb	(	World &	world,
		const Nemo *	nemo
	)

ctor with a Nemo calculation providing the MOs and density

ctor with an SCF calculation providing the MOs and density

References madness::Coulomb< T, NDIM >::compute_potential(), madness::Nemo::get_calc(), madness::Coulomb< T, NDIM >::reset_poisson_operator_ptr(), and madness::Coulomb< T, NDIM >::vcoul.

Member Function Documentation

◆ compute_density()

template<typename T , std::size_t NDIM>

real_function_3d madness::Coulomb< T, NDIM >::compute_density ( const SCF * calc ) const

References madness::SCF::get_amo(), madness::SCF::get_aocc(), madness::SCF::get_bmo(), madness::SCF::get_bocc(), madness::SCF::is_spin_restricted(), madness::SCF::make_density(), madness::Function< T, NDIM >::scale(), and madness::Function< T, NDIM >::truncate().

◆ compute_potential() [1/3]

template<typename T , std::size_t NDIM>

Function< T, NDIM > madness::Coulomb< T, NDIM >::compute_potential ( const Function< T, NDIM > & density ) const

inline

given a density compute the Coulomb potential

this function uses a newly constructed Poisson operator. Note that the accuracy parameters must be consistent with the exchange operator.

References madness::Coulomb< T, NDIM >::poisson, and madness::truncate().

Referenced by madness::Coulomb< T, NDIM >::Coulomb(), madness::Coulomb< T, NDIM >::Coulomb(), madness::OEP::compute_coulomb_potential(), madness::OEP::compute_energy(), madness::Zcis::compute_potentials(), madness::OEP::compute_slater_potential(), madness::TDHF::get_tda_potential(), madness::Nemo::make_cphf_constant_term(), madness::Nemo::solve_cphf(), and test_coulomb().

◆ compute_potential() [2/3]

template<typename T , std::size_t NDIM>

real_function_3d madness::Coulomb< T, NDIM >::compute_potential ( const Nemo * nemo ) const

given a set of MOs in an SCF calculation, compute the Coulomb potential

same as above, but with the additional factor R^2 in the density

this function uses the Poisson operator of the SCF calculation

References madness::Nemo::get_calc(), madness::Nemo::make_density(), and madness::Function< T, NDIM >::scale().

◆ compute_potential() [3/3]

template<typename T , std::size_t NDIM>

real_function_3d madness::Coulomb< T, NDIM >::compute_potential ( const SCF * calc ) const

given a set of MOs in an SCF calculation, compute the Coulomb potential

this function uses the Poisson operator of the SCF calculation

References madness::truncate().

◆ info()

template<typename T , std::size_t NDIM>

std::string madness::Coulomb< T, NDIM >::info ( ) const

inlinevirtual

print some information about this operator

Implements madness::SCFOperatorBase< T, NDIM >.

◆ operator()() [1/4]

template<typename T , std::size_t NDIM>

T madness::Coulomb< T, NDIM >::operator()	(	const Function< T, NDIM > &	bra,
		const Function< T, NDIM > &	ket
	)		const

inlinevirtual

compute the matrix element <bra | op | ket>

Parameters

bra	bra state
ket	ket state

Returns: the matrix element <bra | op | ket>

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::inner(), and madness::Coulomb< T, NDIM >::vcoul.

◆ operator()() [2/4]

template<typename T , std::size_t NDIM>

Function< T, NDIM > madness::Coulomb< T, NDIM >::operator() ( const Function< T, NDIM > & ket ) const

inlinevirtual

apply this operator on the argument function

Parameters

ket	the argument function

Returns: op(ket)

Implements madness::SCFOperatorBase< T, NDIM >.

References madness::Coulomb< T, NDIM >::operator()().

Referenced by madness::Coulomb< T, NDIM >::operator()().

◆ operator()() [3/4]

template<typename T , std::size_t NDIM>

Tensor< T > madness::Coulomb< T, NDIM >::operator()	(	const std::vector< Function< T, NDIM > > &	vbra,
		const std::vector< Function< T, NDIM > > &	vket
	)		const