Here is a list of all functions with links to the classes they belong to:
- c -
- c() : occ::crystal::UnitCell, occ::slater::Shell
- c_star_vector() : occ::crystal::UnitCell
- c_vector() : occ::crystal::UnitCell
- calculate() : occ::cg::SMDCalculator, occ::dft::HirshfeldPartition
- calculate_entropy() : occ::qm::OrbitalSmearing
- calculate_fermi_occupations() : occ::qm::OrbitalSmearing
- calculate_gaussian_occupations() : occ::qm::OrbitalSmearing
- calculate_linear_occupations() : occ::qm::OrbitalSmearing
- calculate_multipoles() : occ::dft::HirshfeldPartition
- calculate_shell_cutoffs() : occ::qm::AOBasis
- calculate_transform() : occ::interaction::transform::WavefunctionTransformer
- canonical_dimer_index() : occ::crystal::DimerMappingTable
- cartesian_rotation() : occ::crystal::SymmetryOperation
- cast() : occ::core::Fraction
- categories() : occ::core::EnergyComponents
- cds() : occ::cg::SolvationContribution
- cds_area() : occ::cg::SolvationContribution
- CEEnergyModel() : occ::interaction::CEEnergyModel
- ceil() : occ::crystal::HKL
- cell_data() : occ::io::CifParser
- cell_shift() : occ::core::Molecule
- cell_type() : occ::crystal::UnitCell
- cell_valid() : occ::io::CifParser
- CEModelCrystalGrowthCalculator() : occ::driver::CEModelCrystalGrowthCalculator
- CEModelInteraction() : occ::interaction::CEModelInteraction
- center() : occ::geometry::MIndex
- center_molecule() : occ::io::Cube
- center_of_mass() : occ::core::Molecule, occ::qm::SCFMethodBase, occ::solvent::SolvationCorrectedProcedure< Proc >
- center_of_mass_distance() : occ::core::Dimer
- centroid() : occ::core::Dimer, occ::core::Molecule
- centroid_distance() : occ::core::Dimer
- cgto() : occ::qm::cint::IntegralEnvironment
- charge() : occ::core::Dimer, occ::core::Molecule, occ::core::Multipole< L >, occ::core::PointCharge, occ::qm::cint::impl::AtomInfo, occ::qm::SCF< Procedure >, occ::qm::Wavefunction, occ::solvent::ContinuumSolvationModel
- charges() : occ::dft::HirshfeldPartition, occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- check_systematic_absence() : occ::crystal::Surface
- chemical_formula() : occ::crystal::AsymmetricUnit
- child() : occ::geometry::MIndex
- CifParser() : occ::io::CifParser
- clear() : occ::core::ProgressTracker, quickhull::Pool< T >
- clear_all() : occ::timing::StopWatch< count >
- clear_auxiliary_basis() : occ::qm::IntegralEngine
- coeff_normalized() : occ::qm::Shell
- coeffs_normalized_for_libecpint() : occ::qm::Shell
- column_width() : occ::io::ColumnConfiguration
- Combinations() : occ::core::Combinations
- commutator_converged() : occ::qm::SCFConvergenceSettings
- component() : occ::core::ElasticTensor
- compute() : occ::interaction::LatticeEnergyCalculator, occ::interaction::PairEnergy, occ::isosurface::IsosurfaceCalculator
- compute_averaged_q() : occ::descriptors::Steinhardt
- compute_averaged_w() : occ::descriptors::Steinhardt
- compute_cell_shift() : occ::crystal::Crystal
- compute_correction() : occ::interaction::WolfSum
- compute_density_matrix() : occ::qm::Wavefunction
- compute_distances() : occ::isosurface::RadiusMetric
- compute_effective_core_potential_matrix() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_electric_field() : occ::interaction::CEEnergyModel, occ::interaction::EnergyModelBase, occ::interaction::XTBEnergyModel
- compute_electronic_multipole_matrices() : occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_electronic_multipoles() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_energy() : occ::interaction::CEEnergyModel, occ::interaction::EnergyModelBase, occ::interaction::XTBEnergyModel
- compute_fock() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_fock_gradient() : occ::dft::DFT, occ::qm::HartreeFock
- compute_fock_mixed_basis() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_initial_guess() : occ::qm::SCF< Procedure >
- compute_J() : occ::dft::DFT, occ::qm::HartreeFock
- compute_J_gradient() : occ::dft::DFT, occ::qm::HartreeFock
- compute_J_list() : occ::qm::HartreeFock
- compute_JK() : occ::dft::DFT, occ::qm::HartreeFock
- compute_JK_gradient() : occ::dft::DFT, occ::qm::HartreeFock
- compute_JK_list() : occ::qm::HartreeFock
- compute_K() : occ::dft::cosx::SemiNumericalExchange
- compute_K_dft() : occ::dft::DFT
- compute_kinetic_gradient() : occ::dft::DFT, occ::qm::HartreeFock
- compute_kinetic_matrix() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_monomer_energies() : occ::interaction::CEModelInteraction
- compute_multipoles() : occ::dft::DFT, occ::qm::HartreeFock
- compute_nuclear_attraction_gradient() : occ::dft::DFT, occ::qm::HartreeFock
- compute_nuclear_attraction_matrix() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_nuclear_multipoles() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_overlap_gradient() : occ::dft::DFT, occ::qm::HartreeFock
- compute_overlap_matrix() : occ::dft::cosx::SemiNumericalExchange, occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_overlap_matrix_for_basis() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_point_charge_interaction_matrix() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_q() : occ::descriptors::Steinhardt
- compute_qlm() : occ::descriptors::Steinhardt
- compute_rinv_gradient_for_atom() : occ::dft::DFT, occ::qm::HartreeFock
- compute_scf_energy() : occ::qm::Oniom< HighLevel, LowLevel >, occ::qm::SCF< Procedure >
- compute_schwarz_ints() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- compute_shellpairs() : occ::qm::IntegralEngine
- compute_sizes() : occ::geometry::IcosphereMesh
- compute_soad() : occ::qm::SCF< Procedure >
- compute_surface_property() : occ::isosurface::IsosurfaceCalculator
- compute_vxc() : occ::dft::DFT
- compute_w() : occ::descriptors::Steinhardt
- compute_wolf_interaction_matrix() : occ::qm::HartreeFock
- compute_xc_gradient() : occ::dft::DFT
- connected_component_traversal() : occ::core::graph::Graph< VertexType, EdgeType >
- connected_components() : occ::core::graph::Graph< VertexType, EdgeType >
- ContinuumSolvationModel() : occ::solvent::ContinuumSolvationModel
- converge_lattice_energy() : occ::driver::CEModelCrystalGrowthCalculator, occ::driver::CrystalGrowthCalculator, occ::driver::XTBCrystalGrowthCalculator
- convert_mo_coefficients_from_molden_convention() : occ::io::MoldenReader
- ConvexHull() : quickhull::ConvexHull< T >
- COSMO() : occ::solvent::COSMO
- coulomb() : occ::cg::SolvationContribution, occ::qm::IntegralEngine, occ::qm::IntegralEngineDF
- coulomb_and_exchange() : occ::qm::IntegralEngine, occ::qm::IntegralEngineDF
- coulomb_and_exchange_list() : occ::qm::IntegralEngine
- coulomb_area() : occ::cg::SolvationContribution
- coulomb_exchange_grad() : occ::qm::IntegralEngine
- coulomb_grad() : occ::qm::IntegralEngine
- coulomb_kjmol() : occ::interaction::CEEnergyComponents
- coulomb_list() : occ::qm::IntegralEngine
- coulomb_scale_factor() : occ::interaction::CEEnergyModel, occ::interaction::EnergyModelBase, occ::interaction::XTBEnergyModel
- count() : occ::isosurface::IsosurfaceProperties
- count_crystal_dimers_cut_by_surface() : occ::crystal::Surface
- covalent_radii() : occ::core::Molecule, occ::crystal::AsymmetricUnit
- covalent_radius() : occ::core::Element
- covariance() : occ::core::KalmanEstimator
- create_primitive_supercell() : occ::crystal::Crystal
- Crystal() : occ::crystal::Crystal
- crystal() : occ::driver::CrystalGrowthCalculator, occ::io::DftbGenFormat, occ::io::GMFWriter
- crystal_interaction_energies() : occ::driver::CrystalGrowthCalculator
- crystal_valid() : occ::io::CifParser
- CrystalGrowthCalculator() : occ::driver::CrystalGrowthCalculator
- Cube() : occ::io::Cube
- cubes_per_side() : occ::isosurface::GenericStockholderWeightFunctor< Func >, occ::isosurface::LogSumExpFunctor< Metric >, occ::isosurface::MCDeformationDensityFunctor, occ::isosurface::MCElectricPotentialFunctor, occ::isosurface::MCElectronDensityFunctor, occ::isosurface::MCPromoleculeDensityFunctor, occ::isosurface::StockholderWeightFunctor, occ::isosurface::VoidSurfaceFunctor, occ::isosurface::VolumeGridFunctor