madness::ElectronPair Class Reference

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
	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::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::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, and ji_gQf_ij.

store_pair()

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

inline

References i, j, madness::name(), madness::World::rank(), and madness::stringify().

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

uninitialized()

static double madness::ElectronPair::uninitialized ( )

inlinestatic

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

Member Data Documentation

constant_term

real_function_6d madness::ElectronPair::constant_term

the first order contribution to the MP1 wave function

Referenced by madness::MP2::compute_gQf_cc2interface(), madness::MP2::guess_mp1_3(), madness::MP2::iterate(), load_pair(), serialize(), and madness::MP2::solve_residual_equations().

converged

bool madness::ElectronPair::converged

is the pair function converged

Referenced by load_pair(), serialize(), and madness::MP2::solve_residual_equations().

e_singlet

double madness::ElectronPair::e_singlet

the energy of the singlet pair ij

Referenced by madness::MP2::compute_energy(), info(), print_energy(), and serialize().

e_triplet

double madness::ElectronPair::e_triplet

the energy of the triplet pair ij

Referenced by madness::MP2::compute_energy(), info(), print_energy(), and serialize().

function

real_function_6d madness::ElectronPair::function

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

Referenced by madness::MP2::compute_energy(), madness::MP2::compute_gQf_cc2interface(), madness::MP2::guess_mp1_3(), madness::MP2::increment(), madness::MP2::iterate(), load_pair(), print_energy(), serialize(), and madness::MP2::solve_residual_equations().

i

int madness::ElectronPair::i

Referenced by madness::MP2::compute_energy(), madness::MP2::compute_gQf(), madness::MP2::guess_mp1_3(), madness::MP2::increment(), info(), load_pair(), madness::MP2::make_KffKphi0(), madness::MP2::make_Uphi0(), print_energy(), madness::MP2::solve_residual_equations(), and store_pair().

ij_gQf_ij

double madness::ElectronPair::ij_gQf_ij

<ij | g12 Q12 f12 | ij>

Referenced by madness::MP2::compute_energy(), info(), madness::MP2::iterate(), and serialize().

iteration

int madness::ElectronPair::iteration

current iteration for restart

Referenced by madness::MP2::increment(), serialize(), and madness::MP2::solve_residual_equations().

j

int madness::ElectronPair::j

orbitals i and j

Referenced by madness::MP2::compute_energy(), madness::MP2::compute_gQf(), madness::MP2::guess_mp1_3(), madness::MP2::increment(), info(), load_pair(), madness::MP2::make_KffKphi0(), madness::MP2::make_Uphi0(), print_energy(), madness::MP2::solve_residual_equations(), and store_pair().

ji_gQf_ij

double madness::ElectronPair::ji_gQf_ij

<ji | g12 Q12 f12 | ij>

Referenced by madness::MP2::compute_energy(), info(), madness::MP2::iterate(), and serialize().

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

• mp2.h