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occ::disp::D4Dispersion Member List

This is the complete list of members for occ::disp::D4Dispersion, including all inherited members.

covalent_coordination_numbers() constocc::disp::D4Dispersion
covalent_coordination_numbers_periodic(const occ::Mat3 &lattice_bohr) constocc::disp::D4Dispersion
D4Dispersion(std::vector< core::Atom > atoms, RefqMode mode=RefqMode::GFN2)occ::disp::D4Dispersionexplicit
energy() constocc::disp::D4Dispersion
energy_and_gradient() constocc::disp::D4Dispersion
energy_periodic(const occ::Mat3 &lattice_bohr) constocc::disp::D4Dispersion
refq_mode() constocc::disp::D4Dispersioninline
set_charges(const Vec &q_atomic)occ::disp::D4Dispersioninline
set_charges_eeq(double net_charge=0.0)occ::disp::D4Dispersion
set_cutoffs(double disp2=60.0, double disp3=40.0, double cn=30.0)occ::disp::D4Dispersioninline
set_damping(const D4Damping &d)occ::disp::D4Dispersioninline
set_functional(const std::string &functional)occ::disp::D4Dispersion
set_refq_mode(RefqMode m)occ::disp::D4Dispersioninline
set_scaling(const D4Scaling &s)occ::disp::D4Dispersioninline
update_positions(const std::vector< core::Atom > &atoms)occ::disp::D4Dispersion