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occ::interaction::CEEnergyModel Class Reference

#include <ce_energy_model.h>

Inheritance diagram for occ::interaction::CEEnergyModel:
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Collaboration diagram for occ::interaction::CEEnergyModel:
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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
 
- 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_electric_field()

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

◆ compute_energy()

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

◆ coulomb_scale_factor()

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

◆ partial_charges()

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

◆ set_model_name()

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

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