enhanced POD for the pair functions More...

#include <mp2.h>

Inheritance diagram for madness::ElectronPair:

Collaboration diagram for madness::ElectronPair:

[legend]

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

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

void	info (World &world) const

bool	load_pair (World &world)

void	print_energy () const
	print the pair's energy

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

void	store_pair (World &world)

Static Public Member Functions
static double	uninitialized ()

Public Attributes
real_function_6d	constant_term
	the first order contribution to the MP1 wave function

bool	converged
	is the pair function converged

double	e_singlet
	the energy of the singlet pair ij

double	e_triplet
	the energy of the triplet pair ij

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

int	i

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

int	iteration
	current iteration for restart

int	j
	orbitals i and j

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

Detailed Description

enhanced POD for the pair functions

Constructor & Destructor Documentation

◆ ElectronPair() [1/2]

madness::ElectronPair::ElectronPair ( )

inline

default ctor; initialize energies with a large number

◆ ElectronPair() [2/2]

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

inline

ctor; initialize energies with a large number

Member Function Documentation

◆ info()

void madness::ElectronPair::info ( World & world ) const

inline

References e_singlet, e_triplet, i, ij_gQf_ij, j, ji_gQf_ij, and madness::World::rank().

◆ load_pair()

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

inline

References constant_term, converged, madness::archive::BaseParallelArchive< Archive >::exists(), function, i, madness::Function< T, NDIM >::is_initialized(), j, madness::name(), madness::nonlinear_vector_solver(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::set_thresh(), and madness::stringify().

◆ print_energy()

void madness::ElectronPair::print_energy ( ) const

inline

print the pair's energy

References e_singlet, e_triplet, function, i, j, madness::nonlinear_vector_solver(), madness::World::rank(), and madness::Function< T, NDIM >::world().

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

◆ serialize()

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, converged, e_singlet, e_triplet, function, ij_gQf_ij, madness::Function< T, NDIM >::is_initialized(), iteration, ji_gQf_ij, and madness::nonlinear_vector_solver().