MADNESS  0.10.1
Public Member Functions | Public Attributes | List of all members
madness::PairEnergies Struct Reference

POD structure for energies. More...

#include <PNOStructures.h>

Public Member Functions

 PairEnergies ()
 
 PairEnergies (const size_t &npairs)
 
PairEnergies operator+ (const PairEnergies &right) const
 
PairEnergies operator+= (const PairEnergies &right)
 
double total_energy () const
 
void update ()
 

Public Attributes

std::valarray< double > eij
 total pair energies More...
 
std::valarray< double > eijs
 singlet pair energies (for CIS(D) the GS Part) More...
 
std::valarray< double > eijs_f12
 singlet f12 pair energies (for CIS(D) the GS Part) More...
 
std::valarray< double > eijt
 triplet pair energies (for CIS(D) the ES Part) More...
 
std::valarray< double > eijt_f12
 triplet f12 pair energies (for CIS(D) the ES Part) More...
 
double energy =0.0
 total correlation energy (regularized Energy for f12 calculation) More...
 
double energy_f12 =0.0
 total f12 correlation energy More...
 

Detailed Description

POD structure for energies.

Constructor & Destructor Documentation

◆ PairEnergies() [1/2]

madness::PairEnergies::PairEnergies ( )
inline

◆ PairEnergies() [2/2]

madness::PairEnergies::PairEnergies ( const size_t &  npairs)
inline

Member Function Documentation

◆ operator+()

PairEnergies madness::PairEnergies::operator+ ( const PairEnergies right) const

◆ operator+=()

PairEnergies madness::PairEnergies::operator+= ( const PairEnergies right)

◆ total_energy()

double madness::PairEnergies::total_energy ( ) const
inline

◆ update()

void madness::PairEnergies::update ( )
inline

Member Data Documentation

◆ eij

std::valarray<double> madness::PairEnergies::eij

◆ eijs

std::valarray<double> madness::PairEnergies::eijs

◆ eijs_f12

std::valarray<double> madness::PairEnergies::eijs_f12

◆ eijt

std::valarray<double> madness::PairEnergies::eijt

◆ eijt_f12

std::valarray<double> madness::PairEnergies::eijt_f12

◆ energy

double madness::PairEnergies::energy =0.0

◆ energy_f12

double madness::PairEnergies::energy_f12 =0.0

The documentation for this struct was generated from the following files: