occ::interaction::CEEnergyModel Class Reference

#include <ce_energy_model.h>

Inheritance diagram for occ::interaction::CEEnergyModel:

Collaboration diagram for occ::interaction::CEEnergyModel:

Public Member Functions
	CEEnergyModel (const crystal::Crystal &crystal, const std::vector< Wavefunction > &wfns_a, const std::vector< Wavefunction > &wfns_b={})
void	set_model_name (const std::string &model_name)
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
double	polarization_scale_factor () const
void	compute_total_energy (CEEnergyComponents &components) const override
Mat3N	compute_total_electric_field_from_neighbors (const core::Molecule &target_molecule, const std::vector< core::Dimer > &neighbor_dimers)
double	compute_crystal_field_polarization_energy (const core::Molecule &molecule, const Mat3N &crystal_field) const
Vec	get_polarizabilities (const core::Molecule &molecule) const
Public Member Functions inherited from occ::interaction::EnergyModelBase
virtual	~EnergyModelBase ()=default

Constructor & Destructor Documentation

CEEnergyModel()

occ::interaction::CEEnergyModel::CEEnergyModel	(	const crystal::Crystal &	crystal,
		const std::vector< Wavefunction > &	wfns_a,
		const std::vector< Wavefunction > &	wfns_b = {} )

Member Function Documentation

compute_crystal_field_polarization_energy()

double occ::interaction::CEEnergyModel::compute_crystal_field_polarization_energy	(	const core::Molecule &	molecule,
		const Mat3N &	crystal_field ) const

compute_electric_field()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

compute_energy()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

compute_total_electric_field_from_neighbors()

Mat3N occ::interaction::CEEnergyModel::compute_total_electric_field_from_neighbors	(	const core::Molecule &	target_molecule,
		const std::vector< core::Dimer > &	neighbor_dimers )

compute_total_energy()

void occ::interaction::CEEnergyModel::compute_total_energy ( CEEnergyComponents & components ) const

overridevirtual

Reimplemented from occ::interaction::EnergyModelBase.

coulomb_scale_factor()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

get_polarizabilities()

Vec occ::interaction::CEEnergyModel::get_polarizabilities

(

const core::Molecule &

molecule

)

const

partial_charges()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

polarization_scale_factor()

double occ::interaction::CEEnergyModel::polarization_scale_factor ( ) const

inline

set_model_name()

void occ::interaction::CEEnergyModel::set_model_name ( const std::string & model_name )

inline

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

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