MADNESS  0.10.1
Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
madness::ElectronPair Class Reference

enhanced POD for the pair functions More...

#include <mp2.h>

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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 info (World &world) const
 
bool load_pair (World &world)
 
void print_energy () const
 print the pair's energy More...
 
template<typename Archive >
void serialize (Archive &ar)
 serialize this ElectronPair More...
 
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 More...
 
bool converged
 is the pair function converged More...
 
double e_singlet
 the energy of the singlet pair ij More...
 
double e_triplet
 the energy of the triplet pair ij More...
 
real_function_6d function
 pair function for a specific pair w/o correlation factor part More...
 
int i
 
double ij_gQf_ij
 <ij | g12 Q12 f12 | ij> More...
 
int iteration
 current iteration for restart More...
 
int j
 orbitals i and j More...
 
double ji_gQf_ij
 <ji | g12 Q12 f12 | ij> More...
 

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

◆ load_pair()

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

◆ print_energy()

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().

◆ 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, ij_gQf_ij, madness::Function< T, NDIM >::is_initialized(), iteration, and ji_gQf_ij.

◆ store_pair()

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

◆ uninitialized()

static double madness::ElectronPair::uninitialized ( )
inlinestatic

Member Data Documentation

◆ constant_term

real_function_6d madness::ElectronPair::constant_term

◆ 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 info(), print_energy(), and serialize().

◆ e_triplet

double madness::ElectronPair::e_triplet

the energy of the triplet pair ij

Referenced by 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_gQf_cc2interface(), madness::MP2::increment(), madness::MP2::iterate(), and madness::MP2::solve_residual_equations().

◆ i

int madness::ElectronPair::i

◆ ij_gQf_ij

double madness::ElectronPair::ij_gQf_ij

<ij | g12 Q12 f12 | ij>

Referenced by 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

◆ ji_gQf_ij

double madness::ElectronPair::ji_gQf_ij

<ji | g12 Q12 f12 | ij>

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


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