Plain external point charges (vacuum Coulomb). More...

#include <external_potential.h>

Public Member Functions
template<typename Proc>
Mat	compute_potential_matrix (Proc &proc) const
template<typename Proc>
double	nuclear_interaction_energy (const Proc &proc) const
std::string_view	label () const
	Energy-key suffix used when SCF reports this contribution (nuclear.
std::string	descriptor () const

Public Attributes
PointChargeList	charges

Detailed Description

Plain external point charges (vacuum Coulomb).

The Proc must expose compute_point_charge_interaction_matrix and nuclear_point_charge_interaction_energy.

Member Function Documentation

template<typename Proc>

Mat occ::qm::PointChargePotential::compute_potential_matrix ( Proc & proc ) const

inline

std::string occ::qm::PointChargePotential::descriptor ( ) const

inline

std::string_view occ::qm::PointChargePotential::label ( ) const

inline

Energy-key suffix used when SCF reports this contribution (nuclear.

<label> / electronic.<label>). Singular form preserves continuity with the pre-existing SCF point-charge plumbing.

template<typename Proc>

double occ::qm::PointChargePotential::nuclear_interaction_energy ( const Proc & proc ) const

inline

PointChargeList occ::qm::PointChargePotential::charges

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