occ::qm::PointChargePotential Struct Reference

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

compute_potential_matrix()

template<typename Proc >

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

inline

descriptor()

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

inline

label()

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.

nuclear_interaction_energy()

template<typename Proc >

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

inline

Member Data Documentation

charges

PointChargeList occ::qm::PointChargePotential::charges

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

• /home/runner/work/occ/occ/include/occ/qm/external_potential.h