occ::interaction::CEEnergyComponents Struct Reference

#include <pairinteraction.h>

Public Member Functions
double	coulomb_kjmol () const
double	exchange_repulsion_kjmol () const
double	polarization_kjmol () const
double	dispersion_kjmol () const
double	repulsion_kjmol () const
double	exchange_kjmol () const
double	total_kjmol () const
auto	operator- (const CEEnergyComponents &rhs)
auto	operator+ (const CEEnergyComponents &rhs)
auto	operator+= (const CEEnergyComponents &rhs)
auto	operator-= (const CEEnergyComponents &rhs)

Public Attributes
double	coulomb {0.0}
double	exchange {0.0}
double	repulsion {0.0}
double	polarization {0.0}
double	dispersion {0.0}
double	total {0.0}
double	exchange_repulsion {0.0}
double	nonorthogonal_term {0.0}
double	orthogonal_term {0.0}
bool	is_computed {false}

Member Function Documentation

coulomb_kjmol()

double occ::interaction::CEEnergyComponents::coulomb_kjmol ( ) const

inline

dispersion_kjmol()

double occ::interaction::CEEnergyComponents::dispersion_kjmol ( ) const

inline

exchange_kjmol()

double occ::interaction::CEEnergyComponents::exchange_kjmol ( ) const

inline

exchange_repulsion_kjmol()

double occ::interaction::CEEnergyComponents::exchange_repulsion_kjmol ( ) const

inline

operator+()

auto occ::interaction::CEEnergyComponents::operator+ ( const CEEnergyComponents &  rhs )

inline

operator+=()

auto occ::interaction::CEEnergyComponents::operator+= ( const CEEnergyComponents &  rhs )

inline

operator-()

auto occ::interaction::CEEnergyComponents::operator- ( const CEEnergyComponents &  rhs )

inline

operator-=()

auto occ::interaction::CEEnergyComponents::operator-= ( const CEEnergyComponents &  rhs )

inline

polarization_kjmol()

double occ::interaction::CEEnergyComponents::polarization_kjmol ( ) const

inline

repulsion_kjmol()

double occ::interaction::CEEnergyComponents::repulsion_kjmol ( ) const

inline

total_kjmol()

double occ::interaction::CEEnergyComponents::total_kjmol ( ) const

inline

Member Data Documentation

coulomb

double occ::interaction::CEEnergyComponents::coulomb {0.0}

dispersion

double occ::interaction::CEEnergyComponents::dispersion {0.0}

exchange

double occ::interaction::CEEnergyComponents::exchange {0.0}

exchange_repulsion

double occ::interaction::CEEnergyComponents::exchange_repulsion {0.0}

is_computed

bool occ::interaction::CEEnergyComponents::is_computed {false}

nonorthogonal_term

double occ::interaction::CEEnergyComponents::nonorthogonal_term {0.0}

orthogonal_term

double occ::interaction::CEEnergyComponents::orthogonal_term {0.0}

polarization

double occ::interaction::CEEnergyComponents::polarization {0.0}

repulsion

double occ::interaction::CEEnergyComponents::repulsion {0.0}

total

double occ::interaction::CEEnergyComponents::total {0.0}

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

• /home/runner/work/occ/occ/include/occ/interaction/pairinteraction.h