occ::mults::CrystalEnergy Member List

This is the complete list of members for occ::mults::CrystalEnergy, including all inherited members.

buckingham_site_cutoff() const	occ::mults::CrystalEnergy	inline
build_neighbor_list_from_positions(const std::vector< Vec3 > &mol_coms, bool force_com_cutoff=false, const std::vector< MoleculeState > *orientation_states=nullptr)	occ::mults::CrystalEnergy
can_compute_exact_hessian() const	occ::mults::CrystalEnergy
clear_electrostatic_taper()	occ::mults::CrystalEnergy	inline
clear_fixed_site_masks()	occ::mults::CrystalEnergy	inline
clear_short_range_taper()	occ::mults::CrystalEnergy	inline
clear_typed_buckingham_params()	occ::mults::CrystalEnergy	inline
compute(const std::vector< MoleculeState > &molecules)	occ::mults::CrystalEnergy
compute_buckingham_site_masks(const std::vector< MoleculeState > &states) const	occ::mults::CrystalEnergy
compute_energy(const std::vector< MoleculeState > &molecules)	occ::mults::CrystalEnergy
compute_with_hessian(const std::vector< MoleculeState > &molecules)	occ::mults::CrystalEnergy
crystal() const	occ::mults::CrystalEnergy	inline
CrystalEnergy(CrystalEnergySetup setup)	occ::mults::CrystalEnergy	explicit
CrystalEnergy(const crystal::Crystal &crystal, std::vector< MultipoleSource > multipoles, double cutoff_radius=20.0, ForceFieldType ff=ForceFieldType::BuckinghamDE, bool use_cartesian=true, bool use_ewald=true, double ewald_accuracy=1e-6, double ewald_eta=0.0, int ewald_kmax=0, bool defer_setup=false)	occ::mults::CrystalEnergy
CrystalEnergy(CrystalEnergy &&) noexcept	occ::mults::CrystalEnergy
cutoff_radius() const	occ::mults::CrystalEnergy	inline
debug_pair_energies(const std::vector< MoleculeState > &molecules)	occ::mults::CrystalEnergy
elec_site_cutoff() const	occ::mults::CrystalEnergy	inline
electrostatic_taper() const	occ::mults::CrystalEnergy	inline
electrostatic_taper_in_hessian() const	occ::mults::CrystalEnergy	inline
force_field()	occ::mults::CrystalEnergy	inline
force_field() const	occ::mults::CrystalEnergy	inline
get_aniso_params(int type1, int type2) const	occ::mults::CrystalEnergy	inline
get_buckingham_params(int Z1, int Z2) const	occ::mults::CrystalEnergy	inline
get_buckingham_params_for_types(int type1, int type2) const	occ::mults::CrystalEnergy	inline
has_aniso_params(int type1, int type2) const	occ::mults::CrystalEnergy	inline
has_any_aniso_params() const	occ::mults::CrystalEnergy	inline
has_buckingham_params(int Z1, int Z2) const	occ::mults::CrystalEnergy	inline
has_typed_buckingham_params(int type1, int type2) const	occ::mults::CrystalEnergy	inline
initial_states() const	occ::mults::CrystalEnergy
max_interaction_order() const	occ::mults::CrystalEnergy	inline
max_multipole_rank() const	occ::mults::CrystalEnergy
molecule_geometry() const	occ::mults::CrystalEnergy	inline
neighbor_list() const	occ::mults::CrystalEnergy	inline
neighbor_pairs() const	occ::mults::CrystalEnergy	inline
neighbor_shell_histogram() const	occ::mults::CrystalEnergy
num_molecules() const	occ::mults::CrystalEnergy	inline
num_neighbor_pairs() const	occ::mults::CrystalEnergy	inline
num_sites() const	occ::mults::CrystalEnergy
operator=(CrystalEnergy &&) noexcept	occ::mults::CrystalEnergy
set_buckingham_params(int Z1, int Z2, const BuckinghamParams &params)	occ::mults::CrystalEnergy	inline
set_buckingham_site_cutoff(double cutoff)	occ::mults::CrystalEnergy	inline
set_cutoff_radius(double cutoff)	occ::mults::CrystalEnergy
set_elec_site_cutoff(double cutoff)	occ::mults::CrystalEnergy	inline
set_electrostatic_taper(double r_on, double r_off, int order=3)	occ::mults::CrystalEnergy
set_electrostatic_taper_in_hessian(bool enable)	occ::mults::CrystalEnergy	inline
set_ewald_dipole(bool enable)	occ::mults::CrystalEnergy	inline
set_fixed_site_masks(std::vector< std::vector< bool > > masks)	occ::mults::CrystalEnergy	inline
set_initial_states(std::vector< MoleculeState > states)	occ::mults::CrystalEnergy
set_max_interaction_order(int max_order)	occ::mults::CrystalEnergy	inline
set_molecule_geometry(std::vector< MoleculeGeometry > geometry)	occ::mults::CrystalEnergy
set_neighbor_list(const std::vector< NeighborPair > &neighbors)	occ::mults::CrystalEnergy
set_short_range_taper(double r_on, double r_off, int order=3)	occ::mults::CrystalEnergy
set_short_range_type_labels(const std::map< int, std::string > &labels)	occ::mults::CrystalEnergy	inline
set_typed_aniso_params(const std::map< std::pair< int, int >, AnisotropicRepulsionParams > &params)	occ::mults::CrystalEnergy	inline
set_typed_buckingham_params(int type1, int type2, const BuckinghamParams &params)	occ::mults::CrystalEnergy	inline
set_typed_buckingham_params(const std::map< std::pair< int, int >, BuckinghamParams > &params)	occ::mults::CrystalEnergy	inline
set_use_com_elec_gate(bool enable)	occ::mults::CrystalEnergy	inline
short_range_taper() const	occ::mults::CrystalEnergy	inline
short_range_type_atomic_number(int type_code)	occ::mults::CrystalEnergy	inlinestatic
short_range_type_label(int type_code)	occ::mults::CrystalEnergy	inlinestatic
short_range_type_name(int type_code) const	occ::mults::CrystalEnergy	inline
update_lattice(const crystal::Crystal &strained_crystal, std::vector< MoleculeState > new_states)	occ::mults::CrystalEnergy
update_neighbors()	occ::mults::CrystalEnergy
update_neighbors(const std::vector< MoleculeState > &states)	occ::mults::CrystalEnergy
use_com_elec_gate() const	occ::mults::CrystalEnergy	inline
use_ewald() const	occ::mults::CrystalEnergy	inline
uses_short_range_typing() const	occ::mults::CrystalEnergy	inline
uses_williams_atom_typing() const	occ::mults::CrystalEnergy	inline
williams_de_params()	occ::mults::CrystalEnergy	inlinestatic
~CrystalEnergy()	occ::mults::CrystalEnergy