EnergyModelBase using distributed multipoles + exp-6 (Williams), with no induction. More...

#include <dma_energy_model.h>

Inheritance diagram for occ::mults::DMAExp6EnergyModel:

Collaboration diagram for occ::mults::DMAExp6EnergyModel:

Public Member Functions
	DMAExp6EnergyModel (const occ::crystal::Crystal &crystal, std::vector< DMAMonomer > monomers, ForceFieldParams ff, MultipoleInteractions::Config elec_config={})

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

Mat3N	compute_electric_field (const occ::core::Dimer &dimer) override

const std::vector< Vec > &	partial_charges () const override

double	coulomb_scale_factor () const override

void	compute_total_energy (occ::interaction::CEEnergyComponents &c) const override

Public Member Functions inherited from occ::interaction::EnergyModelBase
virtual	~EnergyModelBase ()=default

Detailed Description

EnergyModelBase using distributed multipoles + exp-6 (Williams), with no induction.

compute_energy() orients each molecule's reference multipoles onto its crystal image (handling improper symmetry operations) and evaluates dimer_interaction_energy().

Constructor & Destructor Documentation

occ::mults::DMAExp6EnergyModel::DMAExp6EnergyModel	(	const occ::crystal::Crystal &	crystal,
		std::vector< DMAMonomer >	monomers,
		ForceFieldParams	ff,
		MultipoleInteractions::Config	elec_config = `{}`
	)