occ::interaction::WolfSum Class Reference

#include <wolf.h>

Public Member Functions
	WolfSum (WolfParameters params={})
void	initialize (const crystal::Crystal &crystal, const EnergyModelBase &energy_model)
double	compute_correction (const std::vector< double > &charge_energies, const std::vector< CEEnergyComponents > &model_energies) const
Mat3N &	electric_field_for_molecule (size_t idx)
const auto &	asymmetric_charges () const

Constructor & Destructor Documentation

WolfSum()

occ::interaction::WolfSum::WolfSum

(

WolfParameters

params = {}

)

Member Function Documentation

asymmetric_charges()

const auto & occ::interaction::WolfSum::asymmetric_charges ( ) const

inline

compute_correction()

double occ::interaction::WolfSum::compute_correction	(	const std::vector< double > &	charge_energies,
		const std::vector< CEEnergyComponents > &	model_energies ) const

electric_field_for_molecule()

Mat3N & occ::interaction::WolfSum::electric_field_for_molecule ( size_t idx )

inline

initialize()

void occ::interaction::WolfSum::initialize	(	const crystal::Crystal &	crystal,
		const EnergyModelBase &	energy_model )

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

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