Here is a list of all functions with links to the classes they belong to:
- s -
- same_asymmetric_molecule_idxs() : occ::core::Dimer
- save() : occ::interaction::FileSystemPairEnergyStore, occ::interaction::MemoryPairEnergyStore, occ::interaction::PairEnergyStore, occ::interaction::PairEnergyStoreBase, occ::io::Cube, occ::qm::Wavefunction
- scale_by() : occ::MatTriple
- scale_factor() : occ::dft::DensityFunctional
- scale_factors() : occ::interaction::CEModelInteraction
- scaled_total() : occ::interaction::CEParameterizedModel
- SCF() : occ::qm::SCF< Procedure >
- scf_density_matrix() : occ::io::FchkReader, occ::io::OrcaJSONReader
- scf_energy() : occ::io::FchkReader, occ::io::OrcaJSONReader
- scf_kind() : occ::qm::SCF< Procedure >
- SCFMethodBase() : occ::qm::SCFMethodBase
- schwarz() : occ::qm::IntegralEngine
- seitz() : occ::crystal::SymmetryOperation
- SemiNumericalExchange() : occ::dft::cosx::SemiNumericalExchange
- set_a() : occ::crystal::UnitCell
- set_accuracy() : occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_alpha() : occ::crystal::UnitCell
- set_angular_momentum() : occ::qm::cint::impl::BasisInfo
- set_antisymmetrize() : occ::cg::SolvationContribution
- set_asymmetric_molecule_idx() : occ::core::Molecule
- set_asymmetric_unit_idx() : occ::core::Molecule
- set_asymmetric_unit_symop() : occ::core::Molecule
- set_asymmetric_unit_transformation() : occ::core::Molecule
- set_atom_charge() : occ::qm::cint::IntegralEnvironment
- set_atoms() : occ::disp::D4Dispersion
- set_auxiliary_basis() : occ::qm::IntegralEngine
- set_b() : occ::crystal::UnitCell
- set_background_density() : occ::isosurface::StockholderWeightFunctor, occ::slater::StockholderWeight
- set_basename() : occ::cg::SolventSurfacePartitioner
- set_basis() : occ::io::FchkWriter, occ::isosurface::VolumeGridFunctor
- set_basis_name() : occ::io::FchkWriter
- set_beta() : occ::crystal::UnitCell
- set_block_size() : occ::dft::DFT
- set_bonds() : occ::core::Molecule
- set_c() : occ::crystal::UnitCell
- set_cell_shift() : occ::core::Molecule
- set_charge() : occ::core::Molecule, occ::core::PointCharge, occ::disp::D4Dispersion, occ::qm::cint::impl::AtomInfo, occ::qm::SCF< Procedure >, occ::solvent::ContinuumSolvationModel, occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_charge_multiplicity() : occ::qm::SCF< Procedure >
- set_column() : occ::io::Table
- set_common_origin() : occ::qm::cint::IntegralEnvironment
- set_conditioning_orthogonalizer() : occ::qm::SCF< Procedure >
- set_connectivity_criteria() : occ::crystal::Crystal
- set_core_matrices() : occ::qm::SCF< Procedure >
- set_crystal() : occ::io::DftbGenFormat, occ::io::GMFWriter, occ::isosurface::IsosurfaceCalculator
- set_density_fitting_basis() : occ::dft::DFT, occ::qm::HartreeFock
- set_dummy_basis() : occ::qm::IntegralEngine
- set_ecp_electrons() : occ::qm::AOBasis
- set_effective_core_potentials() : occ::qm::IntegralEngine
- set_energy_component() : occ::cg::DimerResult, occ::cg::MoleculeResult
- set_env_atom_offset() : occ::qm::cint::impl::BasisInfo
- set_env_contraction_offset() : occ::qm::cint::impl::BasisInfo
- set_env_coord_offset() : occ::qm::cint::impl::AtomInfo
- set_env_nuclear_charge_dist_offset() : occ::qm::cint::impl::AtomInfo
- set_env_primitive_offset() : occ::qm::cint::impl::BasisInfo
- set_environment() : occ::isosurface::IsosurfaceCalculator
- set_error() : occ::core::diis::DIIS
- set_exchange_factor() : occ::dft::DensityFunctional
- set_fchk_type() : occ::io::FchkWriter
- set_filename() : occ::io::JsonWavefunctionReader
- set_format() : occ::io::JsonWavefunctionWriter
- set_frozen_electrons() : occ::qm::SCFMethodBase
- set_functional() : occ::disp::D4Dispersion
- set_gamma() : occ::crystal::UnitCell
- set_gamma_point_unit_cell_molecules() : occ::crystal::Crystal
- set_guess() : occ::core::opt::LineSearch< Function >
- set_initial_guess_from_wfn() : occ::qm::SCF< Procedure >
- set_integral_policy() : occ::qm::IntegralEngineDF
- set_integration_grid() : occ::dft::DFT, occ::dft::NonLocalCorrelationFunctional
- set_interaction_energies() : occ::core::Dimer
- set_interaction_energy() : occ::core::Dimer
- set_interaction_id() : occ::core::Dimer
- set_interpolation() : occ::isosurface::VolumeGridFunctor
- set_isovalue() : occ::isosurface::MCDeformationDensityFunctor, occ::isosurface::MCPromoleculeDensityFunctor
- set_kappa() : occ::qm::cint::impl::BasisInfo
- set_kind() : occ::qm::AOBasis
- set_left() : occ::core::opt::LineSearch< Function >
- set_max_iterations() : occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_method() : occ::dft::DFT, occ::io::FchkWriter
- set_mixer_damping() : occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_model_name() : occ::interaction::CEEnergyModel
- set_molecular_orbitals() : occ::qm::Wavefunction
- set_molecule() : occ::io::DftbGenFormat, occ::io::GeometryInput, occ::isosurface::IsosurfaceCalculator
- set_molecule_charges() : occ::driver::CrystalGrowthCalculator
- set_morphology_kind() : occ::io::GMFWriter
- set_multiplicity() : occ::core::Molecule, occ::qm::SCF< Procedure >
- set_name() : occ::core::Dimer, occ::core::Molecule, occ::dft::DensityFunctional, occ::io::GMFWriter
- set_now_overhead() : occ::timing::StopWatch< count >
- set_nuclear_model() : occ::qm::cint::impl::AtomInfo
- set_num_contracted() : occ::qm::cint::impl::BasisInfo
- set_num_primitives() : occ::qm::cint::impl::BasisInfo
- set_num_unpaired_electrons() : occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_options() : occ::driver::CrystalGrowthCalculator
- set_orbital_index() : occ::isosurface::ElectronDensityFunctor
- set_origin_and_side_lengths() : occ::geometry::mc::MarchingCubes
- set_parameters() : occ::dft::NonLocalCorrelationFunctional, occ::disp::D4Dispersion, occ::isosurface::IsosurfaceCalculator
- set_partial_charges() : occ::core::Molecule
- set_point_charges() : occ::qm::SCF< Procedure >
- set_position() : occ::core::Atom, occ::core::PointCharge
- set_precision() : occ::dft::DFT, occ::qm::HartreeFock, occ::qm::IntegralEngine, occ::qm::IntegralEngineDF, occ::solvent::SolvationCorrectedProcedure< Proc >
- set_properties() : occ::core::Dimer
- set_property() : occ::core::Dimer
- set_pure() : occ::qm::AOBasis
- set_range_separated_omega() : occ::qm::cint::IntegralEnvironment, occ::qm::HartreeFock, occ::qm::IntegralEngine, occ::qm::IntegralEngineDF
- set_right() : occ::core::opt::LineSearch< Function >
- set_rinv_origin() : occ::qm::cint::IntegralEnvironment
- set_rinv_zeta() : occ::qm::cint::IntegralEnvironment
- set_scalar() : occ::io::FchkWriter
- set_scale_factor() : occ::dft::DensityFunctional
- set_shiftwidth() : occ::io::JsonWavefunctionWriter
- set_should_antisymmetrize() : occ::cg::SolventSurfacePartitioner
- set_should_write_surface_files() : occ::cg::SolventSurfacePartitioner
- set_solvation_model() : occ::xtb::XTBCalculator
- set_solvent() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >, occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_surface_potential() : occ::solvent::ContinuumSolvationModel
- set_system_charge() : occ::qm::SCFMethodBase, occ::solvent::SolvationCorrectedProcedure< Proc >
- set_temperature() : occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- set_title() : occ::io::FchkWriter, occ::io::GMFWriter
- set_tty() : occ::core::ProgressTracker
- set_unit_cell_idx() : occ::core::Molecule
- set_unit_cell_molecule_idx() : occ::core::Molecule
- set_unit_cell_shift() : occ::core::Molecule
- set_use_density_fitting() : occ::interaction::CEModelInteraction
- set_use_normalized_distance() : occ::cg::SolventSurfacePartitioner
- set_use_xdm_dimer_parameters() : occ::interaction::CEModelInteraction
- set_vector() : occ::io::FchkWriter
- set_volume_grid() : occ::isosurface::IsosurfaceCalculator
- set_wavefunction() : occ::isosurface::IsosurfaceCalculator
- set_x() : occ::solvent::COSMO
- set_zero() : occ::geometry::VolumeGrid, occ::gto::GTOValues
- settings() : occ::dft::MolecularGrid
- setup() : quickhull::MeshBuilder< T >
- shear_modulus() : occ::core::ElasticTensor
- shear_modulus_angular() : occ::core::ElasticTensor
- shear_modulus_minmax() : occ::core::ElasticTensor
- Shell() : occ::qm::Shell, occ::slater::Shell
- shell_to_atom() : occ::qm::AOBasis
- shellpairs() : occ::qm::IntegralEngine
- shells() : occ::qm::AOBasis, occ::qm::IntegralEngine, occ::slater::Basis
- shells_share_origin() : occ::qm::AOBasis
- short_name() : occ::crystal::SpaceGroup
- should_antisymmetrize() : occ::cg::SolventSurfacePartitioner
- should_write_surface_files() : occ::cg::SolventSurfacePartitioner
- SHT() : occ::sht::SHT
- side_length() : 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
- simplify() : occ::core::Fraction
- single_point_energy() : occ::xtb::TbliteCalculator, occ::xtb::XTBCalculator
- size() : occ::cg::SolventSurface, occ::core::graph::Graph< VertexType, EdgeType >, occ::core::Molecule, occ::crystal::AsymmetricUnit, occ::crystal::CrystalAtomRegion, occ::crystal::SiteMappingTable, occ::descriptors::Steinhardt, occ::geometry::MIndex, occ::geometry::VolumeGrid, occ::qm::AOBasis, occ::qm::Shell
- size_bytes() : occ::core::numpy::NumpyArray, tinyply::Buffer
- slab() : occ::crystal::Crystal
- slice() : occ::geometry::VolumeGrid
- smd_cds_energy() : occ::solvent::ContinuumSolvationModel
- SMDCalculator() : occ::cg::SMDCalculator
- SMDSolventParameters() : occ::solvent::SMDSolventParameters
- smear_orbitals() : occ::qm::OrbitalSmearing
- solution_terms() : occ::driver::CrystalGrowthCalculator
- solvated_surface_properties() : occ::driver::CrystalGrowthCalculator
- solvated_wavefunctions() : occ::driver::CrystalGrowthCalculator
- SolvationContribution() : occ::cg::SolvationContribution
- SolvationCorrectedProcedure() : occ::solvent::SolvationCorrectedProcedure< Proc >
- solvent() : occ::solvent::ContinuumSolvationModel
- SolventSurfacePartitioner() : occ::cg::SolventSurfacePartitioner
- space_group() : occ::crystal::Crystal
- SpaceGroup() : occ::crystal::SpaceGroup
- SphericalHarmonics() : occ::sht::SphericalHarmonics
- spinorbital_kind() : occ::io::FchkReader, occ::io::GaussianInputFile, occ::io::MoldenReader, occ::io::OrcaJSONReader
- SpinorbitalKindValidator() : occ::main::SpinorbitalKindValidator
- square_distance() : occ::core::Atom
- start() : occ::timing::StopWatch< count >
- start_incremental_fock() : occ::qm::SCFConvergenceSettings
- state() : occ::core::KalmanEstimator
- Steinhardt() : occ::descriptors::Steinhardt
- StockholderWeight() : occ::slater::StockholderWeight
- StockholderWeightFunctor() : occ::isosurface::StockholderWeightFunctor
- stop() : occ::timing::StopWatch< count >
- StopWatch() : occ::timing::StopWatch< count >
- StructureWriter() : occ::io::crystalgrower::StructureWriter
- subtract() : occ::core::Fraction
- supports_incremental_fock_build() : occ::dft::DFT, occ::qm::HartreeFock, occ::solvent::SolvationCorrectedProcedure< Proc >
- Surface() : occ::crystal::Surface
- surface_area() : occ::isosurface::Isosurface
- surface_areas_cds() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_areas_coulomb() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_cds_energy_elements() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_charge() : occ::solvent::ContinuumSolvationModel, occ::solvent::COSMO
- surface_electronic_energy_elements() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_nuclear_energy_elements() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_polarization_energy() : occ::solvent::ContinuumSolvationModel
- surface_polarization_energy_elements() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_positions_cds() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_positions_coulomb() : occ::solvent::ContinuumSolvationModel, occ::solvent::SolvationCorrectedProcedure< Proc >
- surface_properties() : occ::main::IsosurfaceConfig
- surface_type() : occ::main::IsosurfaceConfig
- SurfaceCutResult() : occ::crystal::SurfaceCutResult
- symbol() : occ::core::Element, occ::crystal::SpaceGroup, occ::qm::Shell
- symbol_to_l() : occ::qm::Shell
- symmetric_orthonormalize_molecular_orbitals() : occ::qm::Wavefunction
- symmetrically_orthonormalized() : occ::qm::MolecularOrbitals
- symmetrize() : occ::MatTriple
- symmetry_data() : occ::io::CifParser
- symmetry_number() : occ::core::MolecularPointGroup
- symmetry_operations() : occ::crystal::Crystal, occ::crystal::SpaceGroup
- symmetry_related_dimers() : occ::crystal::DimerMappingTable
- symmetry_relation() : occ::core::Dimer
- symmetry_unique_dimer() : occ::crystal::DimerMappingTable
- symmetry_unique_dimer_map() : occ::crystal::DimerMappingTable
- symmetry_unique_dimers() : occ::crystal::Crystal, occ::crystal::DimerMappingTable
- symmetry_unique_molecules() : occ::crystal::Crystal
- symmetry_valid() : occ::io::CifParser
- SymmetryDimerLabeller() : occ::crystal::SymmetryDimerLabeller
- SymmetryOperation() : occ::crystal::SymmetryOperation
- SymOp() : occ::core::SymOp
- symops() : occ::core::MolecularPointGroup
- synthesis_cplx() : occ::sht::SHT
- synthesis_real() : occ::sht::SHT
- system_charge() : occ::qm::SCFMethodBase, occ::solvent::SolvationCorrectedProcedure< Proc >