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occ::xtb::XTBCalculator Member List

This is the complete list of members for occ::xtb::XTBCalculator, including all inherited members.

bond_orders() constocc::xtb::XTBCalculator
charges() constocc::xtb::XTBCalculator
gradients() constocc::xtb::XTBCalculatorinline
lattice_vectors() constocc::xtb::XTBCalculatorinline
Method enum nameocc::xtb::XTBCalculator
num_atoms() constocc::xtb::XTBCalculatorinline
partial_charges() constocc::xtb::XTBCalculatorinline
positions() constocc::xtb::XTBCalculatorinline
set_accuracy(double accuracy)occ::xtb::XTBCalculator
set_charge(double c)occ::xtb::XTBCalculator
set_max_iterations(int iterations)occ::xtb::XTBCalculator
set_mixer_damping(double damping_factor)occ::xtb::XTBCalculator
set_num_unpaired_electrons(int n)occ::xtb::XTBCalculator
set_solvation_model(const std::string &)occ::xtb::XTBCalculator
set_solvent(const std::string &solvent_name)occ::xtb::XTBCalculator
set_temperature(double temp)occ::xtb::XTBCalculator
single_point_energy()occ::xtb::XTBCalculator
to_crystal() constocc::xtb::XTBCalculator
to_molecule() constocc::xtb::XTBCalculator
update_structure(const Mat3N &positions)occ::xtb::XTBCalculator
update_structure(const Mat3N &positions, const Mat3 &lattice)occ::xtb::XTBCalculator
virial() constocc::xtb::XTBCalculatorinline
XTBCalculator(const occ::core::Molecule &mol)occ::xtb::XTBCalculator
XTBCalculator(const occ::core::Dimer &dimer)occ::xtb::XTBCalculator
XTBCalculator(const occ::core::Molecule &mol, Method method)occ::xtb::XTBCalculator
XTBCalculator(const occ::core::Dimer &dimer, Method method)occ::xtb::XTBCalculator
XTBCalculator(const occ::crystal::Crystal &crystal)occ::xtb::XTBCalculator
XTBCalculator(const occ::crystal::Crystal &crystal, Method method)occ::xtb::XTBCalculator