occ::qm::WolfPointChargePotential Struct Reference

Wolf-summed periodic point charges. 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
std::string	descriptor () const

Public Attributes
PointChargeList	charges
std::vector< double >	molecular_charges
double	alpha {0.2}
double	cutoff {16.0}

Detailed Description

Wolf-summed periodic point charges.

Requires Proc to expose compute_wolf_interaction_matrix and wolf_point_charge_interaction_energy (HartreeFock and DFT both do).

alpha is the Wolf damping parameter in 1/Å; cutoff is the real-space cutoff in Å. molecular_charges are the per-atom partial charges of the embedded molecule (length = N_atoms) used in the self-interaction term.

Member Function Documentation

compute_potential_matrix()

template<typename Proc>

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

inline

descriptor()

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

inline

label()

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

inline

nuclear_interaction_energy()

template<typename Proc>

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

inline

Member Data Documentation

alpha

double occ::qm::WolfPointChargePotential::alpha {0.2}

charges

PointChargeList occ::qm::WolfPointChargePotential::charges

cutoff

double occ::qm::WolfPointChargePotential::cutoff {16.0}

molecular_charges

std::vector<double> occ::qm::WolfPointChargePotential::molecular_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