MADNESS: madness::EigSolverOp< T, NDIM > Class Template Reference

MADNESS 0.10.1

#include <eigsolver.h>

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

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

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Public Member Functions
	EigSolverOp (World &world, double coeff, double thresh)

virtual	~EigSolverOp ()

double	coeff ()

virtual bool	is_od ()=0
	Is there an orbitally-dependent term?

virtual bool	is_rd ()=0
	Is there a density-dependent term?

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 funcT	op_r (const funcT &rho, const funcT &psi)
	Density-dependent portion of operator.

virtual void	prepare_op (funcT rho)
	Build the potential from a density if a density-dependent operator.

Public Attributes
World &	_world

Protected Member Functions
void	messageME (std::string messageME)

double	thresh ()

Private Types
typedef Function< T, NDIM >	funcT

Private Attributes
double	_coeff

std::string	_messageME

double	_thresh

Member Typedef Documentation

◆ funcT

template<typename T , int NDIM>

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

private

Constructor & Destructor Documentation

◆ EigSolverOp()

template<typename T , int NDIM>

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

inline

◆ ~EigSolverOp()

template<typename T , int NDIM>

virtual madness::EigSolverOp< T, NDIM >::~EigSolverOp ( )

inlinevirtual

Member Function Documentation

◆ coeff()

template<typename T , int NDIM>

double madness::EigSolverOp< T, NDIM >::coeff ( )

inline

References madness::EigSolverOp< T, NDIM >::_coeff.

◆ is_od()

template<typename T , int NDIM>

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

pure virtual

Is there an orbitally-dependent term?

Implemented in madness::DFTNuclearPotentialOp< T, NDIM >, madness::DFTCoulombOp< T, NDIM >, madness::DFTCoulombPeriodicOp< T, NDIM >, madness::XCFunctionalLDA< T, NDIM >, madness::DFTNuclearChargeDensityOp< T, NDIM >, madness::HartreeFockNuclearPotentialOp< T, NDIM >, madness::HartreeFockCoulombOp< T, NDIM >, madness::HartreeFockExchangeOp< T, NDIM >, and NuclearChargeDensityOp< T, NDIM >.

◆ is_rd()

template<typename T , int NDIM>

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

pure virtual

Is there a density-dependent term?

Implemented in madness::DFTNuclearPotentialOp< T, NDIM >, madness::DFTCoulombOp< T, NDIM >, madness::DFTCoulombPeriodicOp< T, NDIM >, madness::XCFunctionalLDA< T, NDIM >, madness::DFTNuclearChargeDensityOp< T, NDIM >, madness::HartreeFockNuclearPotentialOp< T, NDIM >, madness::HartreeFockCoulombOp< T, NDIM >, madness::HartreeFockExchangeOp< T, NDIM >, and NuclearChargeDensityOp< T, NDIM >.

◆ messageME()

template<typename T , int NDIM>

void madness::EigSolverOp< T, NDIM >::messageME ( std::string messageME )

inlineprotected

References madness::EigSolverOp< T, NDIM >::_messageME, and madness::EigSolverOp< T, NDIM >::messageME().

Referenced by madness::DFTCoulombOp< T, NDIM >::DFTCoulombOp(), madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), madness::DFTNuclearPotentialOp< T, NDIM >::DFTNuclearPotentialOp(), madness::HartreeFockCoulombOp< T, NDIM >::HartreeFockCoulombOp(), madness::HartreeFockExchangeOp< T, NDIM >::HartreeFockExchangeOp(), madness::HartreeFockNuclearPotentialOp< T, NDIM >::HartreeFockNuclearPotentialOp(), madness::XCFunctionalLDA< T, NDIM >::XCFunctionalLDA(), and madness::EigSolverOp< T, NDIM >::messageME().

◆ messsageME()

template<typename T , int NDIM>

std::string madness::EigSolverOp< T, NDIM >::messsageME ( )

inline

References madness::EigSolverOp< T, NDIM >::_messageME.

◆ multi_op_o()

template<typename T , int NDIM>

virtual std::vector< funcT > madness::EigSolverOp< T, NDIM >::multi_op_o ( const std::vector< funcT > & phis )

inlinevirtual

Orbital-dependent portion of operator.

References madness::EigSolverOp< T, NDIM >::_world, madness::WorldGopInterface::fence(), madness::World::gop, madness::EigSolverOp< T, NDIM >::op_o(), and pi.

◆ multi_op_r()

template<typename T , int NDIM>

virtual std::vector< funcT > madness::EigSolverOp< T, NDIM >::multi_op_r	(	const funcT &	rho,
		const std::vector< funcT > &	phis
	)

inlinevirtual

Density-dependent portion of operator.

References madness::EigSolverOp< T, NDIM >::_world, madness::WorldGopInterface::fence(), madness::World::gop, madness::EigSolverOp< T, NDIM >::op_r(), and pi.

◆ op_o()

template<typename T , int NDIM>

virtual funcT madness::EigSolverOp< T, NDIM >::op_o	(	const std::vector< funcT > &	phis,
		const funcT &	psi
	)

inlinevirtual

Orbital-dependent portion of operator.

Reimplemented in madness::HartreeFockExchangeOp< T, NDIM >.

References madness::EigSolverOp< T, NDIM >::_world, and madness::func().

Referenced by madness::EigSolverOp< T, NDIM >::multi_op_o().

◆ op_r()

template<typename T , int NDIM>

virtual funcT madness::EigSolverOp< T, NDIM >::op_r	(	const funcT &	rho,
		const funcT &	psi
	)

inlinevirtual

Density-dependent portion of operator.

Reimplemented in madness::DFTNuclearPotentialOp< T, NDIM >, madness::DFTCoulombOp< T, NDIM >, madness::DFTCoulombPeriodicOp< T, NDIM >, madness::XCFunctionalLDA< T, NDIM >, madness::DFTNuclearChargeDensityOp< T, NDIM >, and NuclearChargeDensityOp< T, NDIM >.

References madness::EigSolverOp< T, NDIM >::_world, and madness::func().

Referenced by madness::EigSolverOp< T, NDIM >::multi_op_r().

◆ prepare_op()

template<typename T , int NDIM>

virtual void madness::EigSolverOp< T, NDIM >::prepare_op ( funcT rho )

inlinevirtual

Build the potential from a density if a density-dependent operator.

◆ thresh()

template<typename T , int NDIM>

double madness::EigSolverOp< T, NDIM >::thresh ( )

inlineprotected

References madness::EigSolverOp< T, NDIM >::_thresh.

Referenced by madness::DFTCoulombOp< T, NDIM >::DFTCoulombOp(), madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), and NuclearChargeDensityOp< T, NDIM >::NuclearChargeDensityOp().

Member Data Documentation

◆ _coeff

template<typename T , int NDIM>

double madness::EigSolverOp< T, NDIM >::_coeff

private

Referenced by madness::EigSolverOp< T, NDIM >::coeff().

◆ _messageME

template<typename T , int NDIM>

std::string madness::EigSolverOp< T, NDIM >::_messageME

private

Referenced by madness::EigSolverOp< T, NDIM >::messageME(), and madness::EigSolverOp< T, NDIM >::messsageME().

◆ _thresh

template<typename T , int NDIM>

double madness::EigSolverOp< T, NDIM >::_thresh

private

Referenced by madness::EigSolverOp< T, NDIM >::thresh().

◆ _world

template<typename T , int NDIM>

World& madness::EigSolverOp< T, NDIM >::_world

Referenced by madness::EigSolverOp< T, NDIM >::multi_op_o(), madness::EigSolverOp< T, NDIM >::multi_op_r(), madness::EigSolverOp< T, NDIM >::op_o(), and madness::EigSolverOp< T, NDIM >::op_r().

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

eigsolver.h