enhanced POD for the pair functions More...

#include <mp2.h>

Inheritance diagram for madness::ElectronPair:

Collaboration diagram for madness::ElectronPair:

Public Member Functions
	ElectronPair ()
	default ctor; initialize energies with a large number More...

	ElectronPair (const int i, const int j)
	ctor; initialize energies with a large number More...

void	print_energy () const
	print the pair's energy More...

template<typename Archive >
void	serialize (Archive &ar)
	serialize this ElectronPair More...

bool	load_pair (World &world)

void	store_pair (World &world)

Static Public Member Functions
static double	uninitialized ()

Public Attributes
int	i

int	j
	orbitals i and j More...

real_function_6d	function
	pair function for a specific pair w/o correlation factor part More...

real_function_6d	r12phi
	orbital product multiplied with the correlation factor More...

real_function_6d	constant_term
	the first order contribution to the MP1 wave function More...

real_function_6d	Uphi0
	the function U \|phi^0> (U being Kutzelnigg's potential) More...

real_function_6d	KffKphi0
	the function [K,f12] \|phi^0> More...

std::vector< real_function_3d >	phi_k_UK_phi0
	< k(1) \| U-K \| phi^0(1,2)> More...

std::vector< real_function_3d >	phi_l_UK_phi0
	< l(2) \| U-K \| phi^0(1,2)> More...

double	e_singlet
	the energy of the singlet pair ij More...

double	e_triplet
	the energy of the triplet pair ij More...

double	ij_gQf_ij
	<ij \| g12 Q12 f12 \| ij> More...

double	ji_gQf_ij
	<ji \| g12 Q12 f12 \| ij> More...

int	iteration
	current iteration for restart More...

bool	converged
	is the pair function converged More...

Detailed Description

enhanced POD for the pair functions

Constructor & Destructor Documentation

madness::ElectronPair::ElectronPair ( )

inline

default ctor; initialize energies with a large number

madness::ElectronPair::ElectronPair	(	const int	i,
		const int	j
	)

inline

ctor; initialize energies with a large number

Member Function Documentation

bool madness::ElectronPair::load_pair ( World & world )

inline

References madness::archive::BaseParallelArchive< BinaryFstreamInputArchive >::exists(), madness::print(), and madness::World::rank().

Referenced by madness::MP2::MP2().

void madness::ElectronPair::print_energy ( ) const

inline

print the pair's energy

References e_singlet, e_triplet, i, and j.

Referenced by madness::MP2::solve_residual_equations().

template<typename Archive >

void madness::ElectronPair::serialize ( Archive & ar )

inline

serialize this ElectronPair

store the function only if it has been initialized load the function only if there is one don't serialize recomputable intermediates r12phi, Uphi, KffKphi

References constant_term, and madness::Function< T, NDIM >::is_initialized().

void madness::ElectronPair::store_pair ( World & world )

inline

References madness::World::rank().

Referenced by madness::MP2::solve_residual_equations().

static double madness::ElectronPair::uninitialized ( )

inlinestatic