occ::interaction::ExternalEnergyModel Class Reference

#include <external_energy_model.h>

Inheritance diagram for occ::interaction::ExternalEnergyModel:

Collaboration diagram for occ::interaction::ExternalEnergyModel:

Public Member Functions
	ExternalEnergyModel (const crystal::Crystal &crystal, const ExternalEnergyOptions &options)
	ExternalEnergyModel (const crystal::Crystal &crystal, const std::string &command)
CEEnergyComponents	compute_energy (const core::Dimer &dimer) override
Mat3N	compute_electric_field (const core::Dimer &dimer) override
const std::vector< Vec > &	partial_charges () const override
double	coulomb_scale_factor () const override
void	set_energy_threshold (double threshold)
void	set_timeout (int seconds)
double	get_energy_threshold () const
Public Member Functions inherited from occ::interaction::EnergyModelBase
virtual	~EnergyModelBase ()=default
virtual void	compute_total_energy (CEEnergyComponents &components) const

Constructor & Destructor Documentation

ExternalEnergyModel() [1/2]

occ::interaction::ExternalEnergyModel::ExternalEnergyModel ( const crystal::Crystal &  crystal, const ExternalEnergyOptions &  options  )

explicit

ExternalEnergyModel() [2/2]

occ::interaction::ExternalEnergyModel::ExternalEnergyModel ( const crystal::Crystal &  crystal, const std::string &  command  )

explicit

Member Function Documentation

compute_electric_field()

Mat3N occ::interaction::ExternalEnergyModel::compute_electric_field ( const core::Dimer &  dimer )

overridevirtual

Implements occ::interaction::EnergyModelBase.

compute_energy()

CEEnergyComponents occ::interaction::ExternalEnergyModel::compute_energy ( const core::Dimer &  dimer )

overridevirtual

Implements occ::interaction::EnergyModelBase.

coulomb_scale_factor()

double occ::interaction::ExternalEnergyModel::coulomb_scale_factor ( ) const

inlineoverridevirtual

Implements occ::interaction::EnergyModelBase.

get_energy_threshold()

double occ::interaction::ExternalEnergyModel::get_energy_threshold ( ) const

inline

partial_charges()

const std::vector< Vec > & occ::interaction::ExternalEnergyModel::partial_charges ( ) const

overridevirtual

Implements occ::interaction::EnergyModelBase.

set_energy_threshold()

void occ::interaction::ExternalEnergyModel::set_energy_threshold ( double  threshold )

inline

set_timeout()

void occ::interaction::ExternalEnergyModel::set_timeout ( int  seconds )

inline

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

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