occ::interaction::XTBEnergyModel Class Reference

#include <xtb_energy_model.h>

Inheritance diagram for occ::interaction::XTBEnergyModel:

Collaboration diagram for occ::interaction::XTBEnergyModel:

Public Member Functions
	XTBEnergyModel (const crystal::Crystal &crystal)
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
Public Member Functions inherited from occ::interaction::EnergyModelBase
virtual	~EnergyModelBase ()=default

Constructor & Destructor Documentation

XTBEnergyModel()

occ::interaction::XTBEnergyModel::XTBEnergyModel ( const crystal::Crystal &  crystal )

explicit

Member Function Documentation

compute_electric_field()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

compute_energy()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

coulomb_scale_factor()

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

inlineoverridevirtual

Implements occ::interaction::EnergyModelBase.

partial_charges()

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

overridevirtual

Implements occ::interaction::EnergyModelBase.

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

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