madness::DFTCoulombOp< T, NDIM > Class Template Reference

#include <dft.h>

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

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

Public Member Functions
	DFTCoulombOp (World &world, double coeff, double thresh)
virtual bool	is_od ()
	Is there an orbitally-dependent term?
virtual bool	is_rd ()
	Is there a density-dependent term?
virtual funcT	op_r (const funcT &rho, const funcT &psi)
	Density-dependent portion of operator.
virtual void	prepare_op (Function< double, NDIM > rho)
Public Member Functions inherited from madness::EigSolverOp< T, NDIM >
	EigSolverOp (World &world, double coeff, double thresh)
virtual	~EigSolverOp ()
double	coeff ()
std::string	messsageME ()
virtual std::vector< funcT >	multi_op_o (const std::vector< funcT > &phis)
	Orbital-dependent portion of operator.
virtual std::vector< funcT >	multi_op_r (const funcT &rho, const std::vector< funcT > &phis)
	Density-dependent portion of operator.
virtual funcT	op_o (const std::vector< funcT > &phis, const funcT &psi)
	Orbital-dependent portion of operator.
virtual void	prepare_op (funcT rho)
	Build the potential from a density if a density-dependent operator.

Public Attributes
SeparatedConvolution< T, NDIM > *	_cop
Public Attributes inherited from madness::EigSolverOp< T, NDIM >
World &	_world

Private Types
typedef Function< T, NDIM >	funcT

Private Attributes
bool	_spinpol
funcT	_Vc

Additional Inherited Members
Protected Member Functions inherited from madness::EigSolverOp< T, NDIM >
void	messageME (std::string messageME)
double	thresh ()

Member Typedef Documentation

funcT

template<typename T, int NDIM>

typedef Function<T,NDIM> madness::DFTCoulombOp< T, NDIM >::funcT

private

Constructor & Destructor Documentation

DFTCoulombOp()

template<typename T, int NDIM>

madness::DFTCoulombOp< T, NDIM >::DFTCoulombOp	(	World &	world,
		double	coeff,
		double	thresh )

References madness::EigSolverOp< T, NDIM >::EigSolverOp(), _cop, _spinpol, _Vc, madness::EigSolverOp< T, NDIM >::coeff(), madness::CoulombOperatorPtr(), e(), madness::FunctionDefaults< NDIM >::get_k(), madness::EigSolverOp< T, NDIM >::messageME(), NDIM, and madness::EigSolverOp< T, NDIM >::thresh().

Member Function Documentation

is_od()

template<typename T, int NDIM>

virtual bool madness::DFTCoulombOp< T, NDIM >::is_od ( )

inlinevirtual

Is there an orbitally-dependent term?

Implements madness::EigSolverOp< T, NDIM >.

is_rd()

template<typename T, int NDIM>

virtual bool madness::DFTCoulombOp< T, NDIM >::is_rd ( )

inlinevirtual

Is there a density-dependent term?

Implements madness::EigSolverOp< T, NDIM >.

op_r()

template<typename T, int NDIM>

Function< T, NDIM > madness::DFTCoulombOp< T, NDIM >::op_r ( const funcT & rho, const funcT & psi )

virtual

Density-dependent portion of operator.

Reimplemented from madness::EigSolverOp< T, NDIM >.

References _Vc, and psi().

prepare_op()

template<typename T, int NDIM>

void madness::DFTCoulombOp< T, NDIM >::prepare_op ( Function< double, NDIM > rho )

virtual

References _cop, _Vc, and madness::apply().

Member Data Documentation

_cop

template<typename T, int NDIM>

SeparatedConvolution<T,NDIM>* madness::DFTCoulombOp< T, NDIM >::_cop

Referenced by DFTCoulombOp(), and prepare_op().

_spinpol

template<typename T, int NDIM>

bool madness::DFTCoulombOp< T, NDIM >::_spinpol

private

Referenced by DFTCoulombOp().

_Vc

template<typename T, int NDIM>

funcT madness::DFTCoulombOp< T, NDIM >::_Vc

private

Referenced by DFTCoulombOp(), op_r(), and prepare_op().

---

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

• dft.h
• dft.cc