Complete specification of a crystal energy calculation. More...

#include <crystal_energy_setup.h>

Collaboration diagram for occ::mults::CrystalEnergySetup:

Public Attributes
crystal::UnitCell	unit_cell

std::vector< RigidMolecule >	molecules
	all UC molecules

std::map< std::pair< int, int >, BuckinghamParams >	buckingham_params

std::map< std::pair< int, int >, BuckinghamParams >	typed_buckingham

std::map< int, std::string >	type_labels

std::map< std::pair< int, int >, AnisotropicRepulsionParams >	aniso_params

ForceFieldType	force_field = ForceFieldType::BuckinghamDE

double	cutoff_radius = 15.0

bool	use_ewald = true

double	ewald_accuracy = 1e-8

double	ewald_eta = 0.0
	0 = auto

int	ewald_kmax = 0
	0 = auto

int	max_interaction_order = 4

double	taper_on = 0.0

double	taper_off = 0.0

int	taper_order = 3

Detailed Description

Complete specification of a crystal energy calculation.

This is the single entry point for setting up CrystalEnergy. All molecule data is explicit — no Crystal molecule assembly needed.

Member Data Documentation

◆ aniso_params

std::map<std::pair<int, int>, AnisotropicRepulsionParams> occ::mults::CrystalEnergySetup::aniso_params

◆ buckingham_params

std::map<std::pair<int, int>, BuckinghamParams> occ::mults::CrystalEnergySetup::buckingham_params

◆ cutoff_radius

double occ::mults::CrystalEnergySetup::cutoff_radius = 15.0

◆ ewald_accuracy

double occ::mults::CrystalEnergySetup::ewald_accuracy = 1e-8

◆ ewald_eta

double occ::mults::CrystalEnergySetup::ewald_eta = 0.0

0 = auto

◆ ewald_kmax

int occ::mults::CrystalEnergySetup::ewald_kmax = 0

0 = auto

◆ force_field

ForceFieldType occ::mults::CrystalEnergySetup::force_field = ForceFieldType::BuckinghamDE

◆ max_interaction_order

int occ::mults::CrystalEnergySetup::max_interaction_order = 4

◆ molecules

std::vector<RigidMolecule> occ::mults::CrystalEnergySetup::molecules

all UC molecules

◆ taper_off

double occ::mults::CrystalEnergySetup::taper_off = 0.0

◆ taper_on

double occ::mults::CrystalEnergySetup::taper_on = 0.0

◆ taper_order

int occ::mults::CrystalEnergySetup::taper_order = 3

◆ type_labels

std::map<int, std::string> occ::mults::CrystalEnergySetup::type_labels

◆ typed_buckingham

std::map<std::pair<int, int>, BuckinghamParams> occ::mults::CrystalEnergySetup::typed_buckingham

◆ unit_cell

crystal::UnitCell occ::mults::CrystalEnergySetup::unit_cell

◆ use_ewald

bool occ::mults::CrystalEnergySetup::use_ewald = true

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

/home/runner/work/occ/occ/include/occ/mults/crystal_energy_setup.h

Public Attributes