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

#include <eigsolver.h>

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

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

Public Member Functions
	EigSolverOp (World &world, double coeff, double thresh)
virtual	~EigSolverOp ()
virtual bool	is_od ()=0
	Is there an orbitally-dependent term? More...
virtual bool	is_rd ()=0
	Is there a density-dependent term? More...
virtual void	prepare_op (funcT rho)
	Build the potential from a density if a density-dependent operator. More...
virtual funcT	op_o (const std::vector< funcT > &phis, const funcT &psi)
	Orbital-dependent portion of operator. More...
virtual funcT	op_r (const funcT &rho, const funcT &psi)
	Density-dependent portion of operator. More...
virtual std::vector< funcT >	multi_op_o (const std::vector< funcT > &phis)
	Orbital-dependent portion of operator. More...
virtual std::vector< funcT >	multi_op_r (const funcT &rho, const std::vector< funcT > &phis)
	Density-dependent portion of operator. More...
double	coeff ()
std::string	messsageME ()

Public Attributes
World &	_world

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

Constructor & Destructor Documentation

template<typename T, int NDIM>

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

inline

template<typename T, int NDIM>

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

inlinevirtual

Member Function Documentation

template<typename T, int NDIM>

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

inline

Referenced by madness::EigSolver< T, NDIM >::matrix_element(), madness::EigSolver< T, NDIM >::multi_solve(), madness::EigSolver< T, NDIM >::print_matrix_elements(), and madness::EigSolver< T, NDIM >::solve().

template<typename T, int NDIM>

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

pure virtual

Is there an orbitally-dependent term?

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

Referenced by madness::EigSolver< T, NDIM >::matrix_element(), madness::EigSolver< T, NDIM >::multi_solve(), madness::EigSolver< T, NDIM >::print_matrix_elements(), and madness::EigSolver< T, NDIM >::solve().

template<typename T, int NDIM>

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

pure virtual

Is there a density-dependent term?

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

Referenced by madness::EigSolver< T, NDIM >::matrix_element(), madness::EigSolver< T, NDIM >::multi_solve(), madness::EigSolver< T, NDIM >::prepare_ops(), madness::EigSolver< T, NDIM >::print_matrix_elements(), and madness::EigSolver< T, NDIM >::solve().

template<typename T, int NDIM>

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

inlineprotected

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(), and madness::XCFunctionalLDA< T, NDIM >::XCFunctionalLDA().

template<typename T, int NDIM>

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

inline

Referenced by madness::EigSolver< T, NDIM >::print_matrix_elements().

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.

Referenced by madness::EigSolver< T, NDIM >::multi_solve().

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.

Referenced by madness::EigSolver< T, NDIM >::multi_solve().

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 func().

Referenced by madness::EigSolver< T, NDIM >::matrix_element(), madness::EigSolverOp< T, NDIM >::multi_op_o(), madness::EigSolver< T, NDIM >::print_matrix_elements(), and madness::EigSolver< T, NDIM >::solve().

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

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

Referenced by madness::EigSolver< T, NDIM >::matrix_element(), madness::EigSolverOp< T, NDIM >::multi_op_r(), madness::EigSolver< T, NDIM >::print_matrix_elements(), and madness::EigSolver< T, NDIM >::solve().

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.

Referenced by madness::EigSolver< T, NDIM >::prepare_ops().

template<typename T, int NDIM>

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

inlineprotected

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

Member Data Documentation

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().

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

• eigsolver.h