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

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

References eij, eijs, eijs_f12, eijt, eijt_f12, energy, energy_f12, and MADNESS_ASSERT.

operator+=()

PairEnergies madness::PairEnergies::operator+=

(

const PairEnergies &

right

)

References eij, eijs, eijs_f12, eijt, eijt_f12, energy, energy_f12, and MADNESS_ASSERT.

total_energy()

double madness::PairEnergies::total_energy ( ) const

inline

References energy, and energy_f12.

Referenced by madness::PNO::adaptive_solver(), madness::PNO::iterate_pairs_internal(), madness::F12Potentials::print_pair_energies(), and madness::PNO::solve_cispd().

update()

void madness::PairEnergies::update ( )

inline

References eij, eijs, eijs_f12, eijt, eijt_f12, energy, energy_f12, and ij().

Referenced by madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_cispd_f12_correction_es(), madness::F12Potentials::compute_projected_f12_energies(), madness::PNO::compute_projected_mp2_energies(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::solve_cispd(), madness::PNO::solve_mp2(), and madness::PNO::t_solve().

Member Data Documentation

eij

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

total pair energies

Referenced by madness::PNO::adaptive_solver(), madness::PNO::freeze_insignificant_pairs(), operator+(), operator+=(), and update().

eijs

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

singlet pair energies (for CIS(D) the GS Part)

Referenced by madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_projected_mp2_energies(), operator+(), operator+=(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), madness::PNO::t_solve(), and update().

eijs_f12

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

singlet f12 pair energies (for CIS(D) the GS Part)

Referenced by madness::PNO::compute_cispd_f12_correction_gs(), madness::F12Potentials::compute_f12_correction(), madness::F12Potentials::compute_f12_pair_energies(), madness::F12Potentials::compute_projected_f12_energies(), operator+(), operator+=(), madness::F12Potentials::print_f12_energies(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), and update().

eijt

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

triplet pair energies (for CIS(D) the ES Part)

Referenced by madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_projected_mp2_energies(), operator+(), operator+=(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), madness::PNO::t_solve(), and update().

eijt_f12

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

triplet f12 pair energies (for CIS(D) the ES Part)

Referenced by madness::PNO::compute_cispd_f12_correction_es(), madness::F12Potentials::compute_f12_correction(), madness::F12Potentials::compute_f12_pair_energies(), madness::F12Potentials::compute_projected_f12_energies(), operator+(), operator+=(), madness::F12Potentials::print_f12_energies(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), and update().

energy

double madness::PairEnergies::energy =0.0

total correlation energy (regularized Energy for f12 calculation)

Referenced by madness::PNO::compute_projected_mp2_energies(), operator+(), operator+=(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), madness::PNO::t_solve(), total_energy(), and update().

energy_f12

double madness::PairEnergies::energy_f12 =0.0

total f12 correlation energy

Referenced by madness::F12Potentials::compute_cispd_f12_energies(), madness::F12Potentials::compute_f12_correction(), madness::F12Potentials::compute_f12_pair_energies(), madness::F12Potentials::compute_projected_f12_energies(), operator+(), operator+=(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), total_energy(), and update().

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

• PNOStructures.h
• PNOStructures.cpp