| Cvotca::xtp::ActiveDensityMatrix | |
| Cvotca::xtp::ADIIS | |
| Cvotca::xtp::AmplitudeIntegration< Grid > | |
| Cvotca::xtp::Anderson | Anderson mixing as convergence acceleration in SCF/fixed point problems |
| Cvotca::xtp::AOBasis | Container to hold Basisfunctions for all atoms |
| Cvotca::xtp::AOGaussianPrimitive | |
| Cvotca::xtp::AOGaussianSites | Coupling of the QM region with Gaussian charges and dipoles (the induced charges and dipoles of charge-response sites) |
| Cvotca::xtp::AOMatrix | |
| Cvotca::xtp::AOCoulomb | |
| Cvotca::xtp::AODipole | |
| Cvotca::xtp::AOKinetic | |
| Cvotca::xtp::AOOverlap | |
| Cvotca::xtp::AOPotential< T > | |
| Cvotca::xtp::AOPotential< double > | |
| Cvotca::xtp::AOECP | |
| Cvotca::xtp::AOMultipole | |
| Cvotca::xtp::AOPotential< std::complex< double > > | |
| Cvotca::xtp::AOPlanewave | |
| Cvotca::xtp::AOShell | |
| Cvotca::xtp::AOTransform | |
| Cvotca::xtp::AOShell::AOValues | |
| Cvotca::xtp::AOShell::AOValuesHessian | |
| Cvotca::tools::Application | |
| CCG_IMC_solve | Solves linear system for IMCS |
| CXtpMap | |
| Cvotca::csg::CsgApplication | |
| CCGForceMatching | Implements force matching algorithm using cubic spline basis set |
| CCGOrderParam | |
| CCsgDensityApp | |
| CCsgDumpApp | |
| CCsgFluctuations | |
| CCsgMapApp | |
| CCsgParallelTestApp | |
| CCsgPartialRdfApp | |
| CCsgREupdate | |
| CCsgRadiiApp | |
| CCsgStatApp | |
| CCsgTestApp | |
| CDLPTopolApp | Class for writing dlpoly topology files |
| CGmxTopolApp | |
| COrientCorrApp | |
| CTrajForce | Adds/subtracts forces from given atomistic trajectories |
| Cvotca::xtp::XtpApplication | |
| CXtpTools | |
| Cvotca::xtp::StateApplication | |
| CXtpParallel | |
| CXtpRun | |
| Cvotca::xtp::Atom | |
| Cvotca::xtp::AtomContainer< T > | |
| Cvotca::xtp::ClassicalSegment< PolarSite > | |
| Cvotca::xtp::ClassicalSegment< StaticSite > | |
| Cvotca::xtp::ClassicalSegment< T > | |
| Cvotca::xtp::AtomContainer< Atom > | |
| Cvotca::xtp::Segment | |
| Cvotca::xtp::AtomContainer< QMAtom > | |
| Cvotca::xtp::QMMolecule | |
| Cvotca::xtp::HirshfeldPartition::AtomicReference | |
| Cvotca::tools::Average< T > | |
| Cvotca::xtp::AxA | |
| Cvotca::csg::BaseBead | Information about a base bead |
| Cvotca::csg::Bead | Information about a bead |
| Cvotca::xtp::BasisSet | |
| Cvotca::csg::CGMoleculeDef::beaddef_t | |
| Cvotca::csg::BeadStructure::BeadInfo | Small structure to help store bead info relevant to the structure |
| Cvotca::csg::BeadList | |
| Cvotca::csg::BeadMap | |
| Cvotca::csg::Map_Sphere | |
| Cvotca::csg::Map_Ellipsoid | |
| Cvotca::csg::BeadMotifConnector | Simple class for storing the connections between motifs and the underlying beads that are part of the connection |
| Cvotca::csg::BeadPair | A particle pair |
| Cvotca::csg::BeadStructure | Designed to determine if the structure beads passed in |
| Cvotca::csg::BeadMotif | Designed determine what kind of structure a beadstructure has |
| Cvotca::xtp::BFGSTRM | |
| Cvotca::xtp::EwaldRealSpaceInteractor::BFunctions | |
| Cvotca::tools::RangeParser::block_t | |
| Cvotca::csg::BondBead | |
| Cvotca::csg::BoundaryCondition | Class keeps track of how the boundaries of the system are handled |
| Cvotca::csg::OpenBox | |
| Cvotca::csg::OrthorhombicBox | |
| Cvotca::csg::TriclinicBox | |
| Cvotca::xtp::BSE | |
| Cvotca::xtp::BSE_Population | |
| Cvotca::xtp::BSE_UKS | |
| Cvotca::xtp::BSEOperator_Options | |
| Cvotca::xtp::BSEOperatorUKS_Options | |
| Cvotca::xtp::BSEWindow | |
| Cvotca::xtp::BulkSimulation | Kinetic Monte Carlo of a fixed number of carriers with site exclusion in a periodic box (bulk transport, calculator kmcmultiple) |
| Cvotca::tools::Calculator | Base class for all calculators |
| Cvotca::xtp::JobCalculator | |
| Cvotca::xtp::ParallelXJobCalc< std::vector< Job > > | |
| Cvotca::xtp::EQM | Run DFT/GWBSE calculations |
| Cvotca::xtp::IEXCITON | Evaluates Transition Charge distributions classically |
| Cvotca::xtp::IPodCoupling | H-saturated, DFT + POD2-based electronic coupling calculator |
| Cvotca::xtp::IQM | DFT & GWBSE-based coupling elements |
| Cvotca::xtp::QMMM | QM/MM with different regions around |
| Cvotca::xtp::ParallelXJobCalc< JobContainer > | |
| Cvotca::xtp::QMCalculator | |
| Cvotca::xtp::EAnalyze | |
| Cvotca::xtp::EInternal | |
| Cvotca::xtp::EwaldBackground | |
| Cvotca::xtp::GRW | Time of flight and mobility from the graph random walk: expected hitting times of the sink region, solved as a sparse linear system instead of sampled by kinetic Monte Carlo |
| Cvotca::xtp::IAnalyze | |
| Cvotca::xtp::KMCLifetime | Kinetic Monte Carlo of excitons (or other carriers) with site-dependent lifetimes in a periodic box: lifetime, distance travelled and diffusion length, where the excitons decay, site occupations (LifetimeSimulation on a bulk ToFGraph with KMCEngine). For one exciton also the exact averages without sampling |
| Cvotca::xtp::KMCMultiple | Kinetic Monte Carlo of several electrons or holes with site exclusion in a periodic box: drift velocity, mobility, diffusion tensor and site occupations (BulkSimulation on a bulk ToFGraph with KMCEngine) |
| Cvotca::xtp::KMCToF | Time-of-flight kinetic Monte Carlo: carriers are injected in the source region (one or more pulses), hop with site exclusion and leave at the sink. Records per run the first arrival and the mean transit time per carrier (the observables "first" and "transit" of grw) and the transient current (Ramo-Shockley) and collected fraction on a logarithmic time axis |
| Cvotca::xtp::MapChecker | |
| Cvotca::xtp::Neighborlist | |
| Cvotca::xtp::PairCalculator | |
| Cvotca::xtp::VAverage | |
| Cvotca::xtp::QMTool | |
| Cvotca::xtp::APDFT | |
| Cvotca::xtp::CRFit | Charge-response parametrization of a molecule with xtpdft: the charge-response matrix Pi (.crm) and the residual polarizabilities (.mps, from a template with the permanent multipoles), from central finite differences of SCFs in Hirshfeld-localized potentials and uniform fields (see ChargeResponseFit) |
| Cvotca::xtp::Coupling | |
| Cvotca::xtp::DensityAnalysis | |
| Cvotca::xtp::DftGwBse | |
| Cvotca::xtp::Diabatization | |
| Cvotca::xtp::ExcitonCoupling | |
| Cvotca::xtp::GenCube | |
| Cvotca::xtp::LatticeGen | Writes a state file with a surrogate lattice hopping model (see LatticeModel), e.g. for time-of-flight tests |
| Cvotca::xtp::Log2Mps | |
| Cvotca::xtp::Mol2Orb | |
| Cvotca::xtp::MolPol | |
| Cvotca::xtp::NetworkFit | Fits a stochastic network model (StochasticNetworkFit) to a state file and writes the parameter file for networkgen |
| Cvotca::xtp::NetworkGen | Writes a state file with a stochastic network model (see StochasticNetwork) of any size from a parameter file of networkfit |
| Cvotca::xtp::Orb2Fchk | |
| Cvotca::xtp::Orb2Mol | |
| Cvotca::xtp::Partialcharges | |
| Cvotca::xtp::PodCouplingTool | |
| Cvotca::xtp::Spectrum | |
| Cvotca::xtp::citations::CalculatorEntry | |
| Cvotca::xtp::StochasticNetwork::Carrier | |
| Cvotca::xtp::GridContainers::Cartesian_gridpoint | |
| Cvotca::xtp::DFTEngine::CDFTConstraintSpec | |
| Cvotca::csg::NBListGrid::cell_t | |
| Cvotca::csg::NBListGrid_3Body::cell_t | |
| Cvotca::csg::CGEngine | Coarse graining engine |
| Cvotca::csg::CGMoleculeDef | Definition of a coarse grained molecule |
| Cvotca::csg::CGObserver | Observer class for analysis hook |
| Cvotca::xtp::ChargeResponse | Charge-response matrix Pi of one molecule type |
| Cvotca::xtp::ChargeResponseFit | Parametrization of a charge-response molecule (see ChargeResponse) from the static density response of a DFT ground state |
| Cvotca::xtp::ChargeResponseSolver | Induced charges and dipoles of a polar region with charge-response segments (Thole segments may be mixed in) |
| Cvotca::xtp::CheckpointFile | |
| Cvotca::xtp::CheckpointReader | |
| Cvotca::xtp::CheckpointWriter | |
| Cvotca::xtp::CholeskyFactor | |
| Cvotca::tools::ColorScheme | |
| Cvotca::tools::csDefault | |
| Cvotca::tools::csRGB | |
| Cvotca::tools::ColorSchemeBase | |
| Cvotca::tools::Color< TColorScheme > | |
| Cvotca::xtp::qp_solver::CompetingRoots | |
| Cvotca::xtp::HirshfeldPartition::Constraint | |
| Cvotca::xtp::ConvergenceAcc | |
| Cvotca::tools::Correlate | Class to calculate correlations of values |
| Cvotca::xtp::ChargeResponseSolver::Coupling | |
| Cvotca::xtp::CouplingBase | Base Class to derive DFT and BSE coupling from |
| Cvotca::xtp::BSECoupling | Evaluates electronic coupling elements |
| Cvotca::xtp::DFTcoupling | Evaluates electronic coupling elements |
| Cvotca::xtp::StochasticNetworkFit::CouplingFit | |
| Cvotca::xtp::StochasticNetwork::CouplingModel | |
| Cvotca::xtp::CptTable | |
| Cvotca::tools::CrossCorrelate | Class to calculate cross correlations and autocorrelations |
| Cvotca::csg::CsgUnits | Class keeps track csgs default units, for when unit conversions are necessarry |
| Cvotca::xtp::CubeFile_Writer | |
| Cvotca::xtp::StochasticNetworkFit::Curve | Function on a grid |
| Cvotca::xtp::StochasticNetworkFit::Data | Microscopic system |
| Cvotca::xtp::AOGaussianPrimitive::data | |
| Cvotca::xtp::Atom::data | |
| Cvotca::xtp::PolarSite::data | |
| Cvotca::xtp::PotentialIO::data | |
| Cvotca::xtp::QMAtom::data | |
| Cvotca::xtp::QMPair::data | |
| Cvotca::xtp::StaticSite::data | |
| Cvotca::tools::DataCollection< T > | This class handles a set of arrays which can be identified by name tags |
| Cvotca::xtp::DavidsonSolver | Use Davidson algorithm to solve A*V=E*V |
| Cvotca::xtp::KMCEngine::DecaySettings | |
| Cvotca::xtp::LifetimeSimulation::DecaySums | Sums over the decays of one run |
| Cvotca::xtp::Density2Gyration | |
| Cvotca::xtp::DensityIntegration< Grid > | |
| Cvotca::xtp::DFTEngine | Electronic ground-state via Density-Functional Theory |
| Cvotca::xtp::DFTGradient | |
| Cvotca::xtp::DFTSetupCache | Parts of the DFT setup that stay the same between runs on the same molecule with the same basis sets, such as the outer iterations of QM/MM: the RI three-centre integrals and the AO matrix of an external Ewald potential. Owned by the caller (XTPDFT), lent to one DFTEngine per run. Entries are reused only if their key matches; otherwise they are rebuilt |
| Cvotca::xtp::DFTTimings | Wall-clock accounting for the parts of a DFT run |
| Cvotca::xtp::BSECoupling::Diagnostics | Diagnostic quantities for assessing whether CT downfolding is safe |
| Cvotca::xtp::Sigma_base::DiagPoleForm | |
| Cvotca::xtp::DIIS | |
| Cvotca::xtp::BSE::DirectCaches | |
| Cvotca::xtp::eeInteractor::E_terms | |
| Cvotca::xtp::ECPAOBasis | Container to hold ECPs for all atoms |
| Cvotca::xtp::ECPBasisSet | |
| Cvotca::xtp::ECPElement | |
| Cvotca::xtp::ECPGaussianPrimitive | |
| Cvotca::xtp::ECPShell | |
| Cvotca::tools::Edge | Connects to vertices |
| Cvotca::tools::ReducedEdge | Connects two vertices, also stores the vertices between the endpoints |
| Cvotca::xtp::ToFGraph::Edge | |
| Cvotca::tools::EdgeContainer | EdgeContainer is responsible for operations on groups of edges |
| Cvotca::xtp::ToFGraph::EdgeRange | [begin, end) of the out-edges of one site |
| Cvotca::xtp::eeInteractor | Mediates interaction between polar and static sites |
| CEigen::EigenBase | |
| Cvotca::xtp::DipoleDipoleInteraction | |
| Cvotca::xtp::EwaldPeriodicDipoleOperator | |
| Cvotca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB > | |
| Cvotca::xtp::MatrixFreeOperator | |
| Cvotca::xtp::BSE_OPERATOR< 1, 2, 1, 0 > | |
| Cvotca::xtp::BSE_OPERATOR< 1, 0, 1, 0 > | |
| Cvotca::xtp::BSE_OPERATOR< 0, 2, 0, 1 > | |
| Cvotca::xtp::BSE_OPERATOR< 1, 0, 0, 0 > | |
| Cvotca::xtp::BSE_OPERATOR< 0, 1, 0, 0 > | |
| Cvotca::xtp::BSE_OPERATOR< 0, 0, 1, 0 > | |
| Cvotca::xtp::BSE_OPERATOR< 0, 0, 0, 1 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< 1, 1, 1, 0 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< 0, 1, 0, 1 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< 0, 0, 1, 0 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< 0, 0, 0, 1 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< 1, 0, 0, 0 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< 0, 1, 0, 0 > | |
| Cvotca::xtp::BSE_OPERATOR< cqp, cx, cd, cd2 > | |
| Cvotca::xtp::BSE_OPERATOR_UKS< cqp, cx, cd, cd2 > | |
| Cvotca::tools::EigenSystem | |
| Cvotca::xtp::Element | |
| Cvotca::csg::Map_Sphere::element_t | |
| Cvotca::tools::Elements | Information about an element |
| Cvotca::xtp::Energy_terms | |
| Cvotca::xtp::StochasticNetworkFit::EnergyFit | |
| Cvotca::xtp::StochasticNetwork::EnergyModel | |
| Cvotca::xtp::LifetimeSimulation::EnergySample | |
| Cvotca::xtp::DFTTimings::Entry | |
| Cvotca::xtp::EnvironmentScreening | |
| Cvotca::xtp::ERDiabatization | |
| Cvotca::xtp::ERIs | Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals |
| Cvotca::xtp::Esp2multipole | |
| Cvotca::xtp::Espfit | |
| Cvotca::xtp::EulerMaclaurinGrid | |
| Cvotca::xtp::Ewald_Potential< Grid > | |
| Cvotca::xtp::EwaldBlockJacobiPreconditioner | Block-Jacobi preconditioner for the PCG solve of EwaldPeriodicDipoleOperator |
| Cvotca::xtp::EwaldParameters | The Ewald convergence parameters a background was converged with |
| Cvotca::xtp::EwaldRealSpaceInteractor | |
| Cvotca::xtp::EwaldRealSpaceSum | |
| Cvotca::xtp::EwaldReciprocalSpaceSum | |
| Cvotca::xtp::EwaldRegistry | |
| Cvotca::xtp::EwaldShapeCorrection | |
| Cvotca::xtp::EwaldSitePolarizabilityBlocks | |
| Cvotca::xtp::ExactPoles | Pole sums of the exact (RPA spectral) correlation self-energy |
| Cvotca::xtp::BulkSimulation::ExactResult | |
| Cvotca::xtp::LifetimeSimulation::ExactResult | |
| Cvotca::csg::ExclusionList::exclusion_t | |
| Cvotca::csg::ExclusionList | |
| Cvotca::xtp::BSE::ExpectationValues | |
| Cvotca::xtp::BSE_UKS::ExpectationValues | |
| Cvotca::xtp::ExtendedHuckelParameters | |
| Cvotca::xtp::FCDDiabatization | |
| Cvotca::xtp::checkpoint_utils::FileDataType< T > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< bool > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< double > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< float > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< int > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< long int > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< std::uint8_t > | |
| Cvotca::xtp::checkpoint_utils::FileDataType< unsigned > | |
| Cvotca::xtp::ChargeResponseFit::FitOptions | |
| Cvotca::xtp::SegmentMapper< AtomContainer >::FragInfo | |
| Cvotca::xtp::FragmentSaturator | Saturates the external bonds of a mapped QMMolecule (bonds that exist at the MD level but cross the segment boundary) with H atoms |
| Cvotca::xtp::FullBSEDavidson | Lowest roots of the full (non-TDA) BSE |
| Cvotca::xtp::FunctionEvaluation | |
| Cvotca::csg::NBList::Functor | |
| Cvotca::csg::NBList::FunctorMember< T > | Functor for member functions |
| Cvotca::csg::NBList::FunctorNonMember | Functor for non-member functions |
| Cvotca::csg::NBList_3Body::Functor | |
| Cvotca::csg::NBList_3Body::FunctorMember< T > | Functor for member functions |
| Cvotca::csg::NBList_3Body::FunctorNonMember | Functor for non-member functions |
| Cvotca::xtp::GaussianKernel | Interaction of two normalized Gaussian charge distributions exp(-r^2/s_i^2) and exp(-r^2/s_j^2): erf(r/S)/r with S = sqrt(s_i^2 + s_j^2), and its radial derivative functions |
| Cvotca::xtp::GaussianPrimitive | |
| Cvotca::xtp::GaussianQuadratureBase | |
| Cvotca::xtp::Gauss_Hermite_Quadrature | |
| Cvotca::xtp::Gauss_Laguerre_Quadrature | |
| Cvotca::xtp::Gauss_Legendre_Quadrature_Base | |
| Cvotca::xtp::Gauss_Legendre_Quadrature | |
| Cvotca::xtp::Gauss_modified_Legendre_Quadrature | |
| Cvotca::xtp::GaussianWriter | |
| Cgeneric_product_impl_base | |
| CEigen::internal::generic_product_impl< votca::xtp::DipoleDipoleInteraction, Vtype, DenseShape, DenseShape, GemvProduct > | |
| CEigen::internal::generic_product_impl< votca::xtp::EwaldPeriodicDipoleOperator, Vtype, DenseShape, DenseShape, GemvProduct > | |
| CEigen::internal::generic_product_impl< votca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB >, Mtype, DenseShape, DenseShape, GemmProduct > | |
| CEigen::internal::generic_product_impl< votca::xtp::MatrixFreeOperator, Mtype, DenseShape, DenseShape, GemmProduct > | |
| Cvotca::tools::globals | Class to store global variables |
| Cvotca::xtp::GMHDiabatization | |
| Cvotca::tools::Graph | |
| Cvotca::tools::ReducedGraph | Contains a graph that consits of vertices with degree of 1 or greater than 3 |
| Cvotca::tools::GraphNode | A graph node that will take a variety of different values |
| Cvotca::xtp::GraphRandomWalk | Expected time of flight from hitting times of a continuous-time random walk on a ToFGraph, without sampling (graph random walk, Chen, van der Hoorn, Baumeier, arXiv:2405.15836) |
| Cvotca::tools::GraphVisitor | |
| Cvotca::tools::Graph_BF_Visitor | |
| Cvotca::tools::GraphDistVisitor | |
| Cvotca::tools::Graph_DF_Visitor | |
| Cvotca::xtp::Grid | |
| Cvotca::xtp::GridBox | |
| Cvotca::xtp::GridboxRange | |
| Cvotca::xtp::GridContainers | |
| Cvotca::csg::Imc::group_t | Struct to store collected information for groups (e.g. crosscorrelations) |
| Cvotca::csg::RDFCalculator::group_t | Struct to store collected information for groups (e.g. crosscorrelations) |
| Cvotca::xtp::GW | |
| Cvotca::xtp::GW_UKS | |
| Cvotca::xtp::GWBSE | Electronic excitations from GW-BSE |
| Cvotca::xtp::GWBSEEngine | Electronic Excitations via Density-Functional Theory |
| Cvotca::xtp::Gyrationtensor | |
| Cstd::hash< votca::tools::Edge > | |
| Cstd::hash< votca::tools::ReducedEdge > | |
| Cvotca::xtp::HirshfeldPartition | |
| Cvotca::xtp::hist< T > | |
| Cvotca::tools::Histogram | Class to generate histograms |
| Cvotca::tools::Identity< T > | Information about Identity |
| Cvotca::xtp::ImaginaryAxisIntegration | |
| Cvotca::csg::Imc | Class to calculate distribution functions and cross correlations for inverse monte carlo |
| Cvotca::csg::IMCNBSearchHandler | |
| Cvotca::xtp::IncrementalFockBuilder | |
| Cvotca::xtp::IndexParser | |
| Cvotca::xtp::checkpoint_utils::InferDataType< T > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< bool > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< double > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< float > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< int > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< long int > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< std::string > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< std::uint8_t > | |
| Cvotca::xtp::checkpoint_utils::InferDataType< unsigned > | |
| Cvotca::xtp::ChargeResponseSolver::Info | |
| Cvotca::xtp::DipoleDipoleInteraction::InnerIterator | |
| Cvotca::xtp::EwaldPeriodicDipoleOperator::InnerIterator | |
| Cvotca::xtp::StochasticNetwork::InsertedTrap | Inserted traps: template index and sites (deepest first) |
| Cvotca::csg::Interaction | Base class for all interactions |
| Cvotca::csg::IAngle | Angle interaction |
| Cvotca::csg::IBond | Bond interaction |
| Cvotca::csg::IDihedral | Dihedral interaction |
| Cvotca::xtp::BSE::Interaction | |
| Cvotca::csg::Imc::interaction_t | Struct to store collected information for interactions |
| Cvotca::csg::RDFCalculator::interaction_t | Struct to store collected information for interactions |
| Cvotca::xtp::ChargeResponseFit::Inversion | |
| Cstd::ios_base | STL class |
| Cstd::basic_ios< Char > | STL class |
| Cstd::basic_ostream< Char > | STL class |
| Cstd::ostream | STL class |
| Cvotca::xtp::Logger | Logger is used for thread-safe output of messages |
| Cvotca::tools::RangeParser::iterator | |
| Cvotca::xtp::Job | |
| Cvotca::xtp::Job::JobResult | |
| Cvotca::xtp::JobTopology | |
| Cvotca::xtp::JorResult | |
| Cvotca::xtp::EwaldRegistry::KeyLess | |
| Cvotca::xtp::KMCEngine | Kinetic Monte Carlo of carriers with site exclusion on a ToFGraph |
| Cvotca::xtp::KMCRandom | Random numbers for kinetic Monte Carlo: one independent stream per (seed, stream) pair. std::seed_seq and mt19937_64 are fully specified by the standard and the uniform numbers are built from the raw bits, so a stream is identical with every standard library (unlike std::uniform_real_distribution / std::normal_distribution) |
| Cvotca::xtp::EwaldReciprocalSpaceSum::KVector | |
| Cvotca::xtp::LatticeModel | Surrogate lattice model of a hopping system, written as an ordinary XTP topology (segments with one pseudo atom each, a periodic box and a neighbour list with couplings), so that every transport method in XTP can be run and cross-checked on it |
| Cvotca::xtp::LebedevGrid | |
| Cvotca::xtp::LifetimeSimulation | Kinetic Monte Carlo of carriers (excitons) that hop and decay with a site-dependent rate, at constant number: every decayed carrier is replaced at once by a new one on a random free injection site (calculator kmclifetime) |
| Cvotca::xtp::KMCEngine::Limits | |
| Cvotca::Log | |
| Cvotca::csg::Map | |
| Cvotca::xtp::Mat_p_Energy | |
| Cvotca::xtp::Md2QmEngine | |
| Cvotca::xtp::MemoryBudget | Memory the user grants the process (–memory, GB), for choices that trade memory for speed (caches, batch sizes) |
| Cvotca::xtp::EulerMaclaurinGrid::min_exp | |
| Cvotca::xtp::QMPackage::MinimalMMCharge | |
| Cvotca::xtp::ModelRandom | Platform independent random numbers for the stochastic models: mt19937_64 with self-written transforms (the std:: distributions differ between standard libraries) |
| Cvotca::xtp::Molden | |
| Cvotca::csg::Molecule | Information about molecules |
| Cvotca::csg::MoleculeItem | |
| Cvotca::xtp::EwaldShapeCorrection::Moments | |
| Cvotca::csg::MotifDeconstructor_ | This is an internal class meant to deconstruct bead motifs into their simple forms |
| Cvotca::tools::Mutex | |
| Cvotca::tools::Name | Name object |
| Cvotca::xtp::NBO | |
| Cvotca::tools::NDimVector< T, dim > | N-Dim Vector |
| Cvotca::xtp::EwaldRealSpaceSum::NeighborStats | |
| Cvotca::csg::NematicOrder | |
| Cvotca::xtp::NewtonRapson< Func > | Newton Rapson rootfinder for 1d functions |
| Cvotca::xtp::LatticeModel::NormalGenerator | |
| Cvotca::tools::ObjectFactory< key_t, T, args_t > | Template class for object factory |
| Cvotca::tools::ObjectFactory< std::string, GaussianQuadratureBase > | |
| Cvotca::xtp::QuadratureFactory | |
| Cvotca::tools::ObjectFactory< std::string, JobCalculator > | |
| Cvotca::xtp::JobCalculatorfactory | |
| Cvotca::tools::ObjectFactory< std::string, QMCalculator > | |
| Cvotca::xtp::Calculatorfactory | |
| Cvotca::tools::ObjectFactory< std::string, QMPackage > | |
| Cvotca::xtp::QMPackageFactory | |
| Cvotca::tools::ObjectFactory< std::string, QMTool > | |
| Cvotca::xtp::QMToolFactory | |
| Cvotca::tools::ObjectFactory< std::string, Sigma_base, TCMatrix_gwbse &, RPA & > | |
| Cvotca::xtp::SigmaFactory | |
| Cvotca::tools::ObjectFactory< std::string, Sigma_base_UKS, TCMatrix_gwbse_spin &, RPA_UKS &, TCMatrix::SpinChannel > | |
| Cvotca::xtp::SigmaFactory_UKS | |
| Cvotca::tools::ObjectFactory< std::string, StateFilter_base > | |
| Cvotca::xtp::FilterFactory | |
| Cvotca::tools::ObjectFactory< std::string, T > | |
| Cvotca::csg::FileFormatFactory< T > | |
| Cvotca::xtp::KMCEngine::Observer | |
| Cvotca::xtp::Optimiser_costfunction | |
| Cvotca::xtp::ADIIS_costfunction | |
| Cvotca::xtp::citations::Optional | Reference that depends on the options of a calculator |
| Cvotca::xtp::OptionalTiming | |
| Cvotca::xtp::FullBSEDavidson::Options | |
| Cvotca::xtp::LatticeModel::Options | |
| Cvotca::xtp::StochasticNetwork::Options | |
| Cvotca::xtp::ToFGraph::Options | |
| Cvotca::xtp::BSE::options | |
| Cvotca::xtp::BSE_UKS::options | |
| Cvotca::xtp::ConvergenceAcc::options | |
| Cvotca::xtp::GW::options | |
| Cvotca::xtp::GW_UKS::options | |
| Cvotca::xtp::ImaginaryAxisIntegration::options | |
| Cvotca::xtp::Sigma_base::options | |
| Cvotca::xtp::Sigma_base_UKS::options | |
| Cvotca::tools::OptionsHandler | |
| Cvotca::xtp::Orbitals | Container for molecular orbitals and derived one-particle data |
| Cvotca::xtp::OrbReorder | |
| Cvotca::xtp::OutOfWindowShift | How the RPA energies of levels outside the GW window are shifted |
| Cvotca::xtp::StochasticNetwork::Pair | |
| Cvotca::xtp::StochasticNetworkFit::Data::Pair | |
| Cvotca::csg::Imc::pair_t | |
| Cvotca::csg::RDFCalculator::pair_t | |
| Cvotca::xtp::EwaldRealSpaceSum::PairHash | |
| Cvotca::csg::PairList< element_type, pair_type > | |
| Cvotca::csg::PairList< Bead *, BeadPair > | |
| Cvotca::csg::NBList | Neighbour list class |
| Cvotca::csg::NBListGrid | |
| Cvotca::csg::PairList< const Segment *, QMPair > | |
| Cvotca::xtp::QMNBList | |
| Cvotca::xtp::Rate_Engine::PairRates | |
| Cvotca::xtp::PcgIndefinitenessResult | |
| Cvotca::xtp::PeriodicCells | Periodic orthorhombic cell list for neighbour searches |
| Cvotca::xtp::PMLocalization | |
| Cvotca::xtp::PODCoupling | |
| Cvotca::xtp::StochasticNetworkFit::PointFit | |
| Cvotca::xtp::StochasticNetwork::PointProcess | |
| Cvotca::xtp::Populationanalysis< T > | |
| Cvotca::csg::PotentialFunction | |
| Cvotca::csg::PotentialFunctionCBSPL | |
| Cvotca::csg::PotentialFunctionLJ126 | |
| Cvotca::csg::PotentialFunctionLJG | |
| CPotentialInfo | |
| Cvotca::xtp::PotentialIO | |
| Cvotca::xtp::PPM | |
| Cvotca::xtp::ProgObserver< JobContainer > | |
| Cvotca::xtp::DavidsonSolver::ProjectedSpace | |
| Cvotca::tools::Property | Class to manage program options with xml serialization functionality |
| Cvotca::tools::PropertyIOManipulator | Manipulates the format state of the output stream |
| Cvotca::xtp::KMCEngine::Pulse | |
| Cvotca::xtp::QMAtom | Container for QM atoms |
| Cvotca::xtp::QMFragment< T > | |
| Cvotca::xtp::QMPackage | |
| Cvotca::xtp::Orca | |
| Cvotca::xtp::XTPDFT | Wrapper for the internal XTP DFT engine |
| Cvotca::xtp::QMPair | |
| Cvotca::xtp::QMState | Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int |
| Cvotca::xtp::QMStateCarrierStorage< T > | Storage class for properties of QMStateTypes, which can be used in KMC |
| Cvotca::xtp::QMStateType | |
| Cvotca::xtp::GW::QPFunc | |
| Cvotca::xtp::GW_UKS::QPFunc | |
| Cvotca::xtp::GridContainers::radial_grid | |
| Cvotca::tools::Random | |
| Cvotca::tools::RangeParser | RangeParser |
| Cvotca::xtp::Rate_Engine | |
| Cvotca::xtp::EwaldPeriodicDipoleOperator::RawMultiplyTimings | |
| Cvotca::csg::RDFCalculator | Class to calculate distribution functions and cross correlations for inverse monte carlo |
| Cvotca::xtp::LifetimeSimulation::Record | |
| Cvotca::xtp::citations::Reference | |
| Cvotca::xtp::Region | |
| Cvotca::xtp::MMRegion< PolarSegment > | |
| Cvotca::xtp::PolarRegion | |
| Cvotca::xtp::MMRegion< StaticSegment > | |
| Cvotca::xtp::StaticRegion | |
| Cvotca::xtp::EwaldRegion | The periodic Ewald background, as a Region |
| Cvotca::xtp::MMRegion< T > | |
| Cvotca::xtp::QMRegion | |
| Cvotca::xtp::Regular_Grid | |
| Cvotca::csg::Residue | Class for a residue |
| Cvotca::xtp::BulkSimulation::Result | |
| Cvotca::xtp::ChargeResponseFit::Result | |
| Cvotca::xtp::GraphRandomWalk::Result | |
| Cvotca::xtp::LifetimeSimulation::Result | |
| Cvotca::xtp::StochasticNetworkFit::Result | |
| Cvotca::xtp::ToFSimulation::Result | |
| Cvotca::xtp::TrapFinder::Result | |
| Cvotca::xtp::ResultFile | Small machine-readable result file of a calculator: one "key value unit" line per quantity (unit "-" if dimensionless), after a "#" header. Meant for scripts, tutorials and regression tests |
| Cvotca::xtp::DavidsonSolver::RitzEigenPair | |
| Cvotca::xtp::qp_solver::RootCandidate | |
| Cvotca::xtp::RPA | |
| Cvotca::xtp::RPA::rpa_eigensolution | |
| Cvotca::xtp::RPA_UKS::rpa_eigensolution | Solution of the two-particle Hamiltonian in the unrestricted basis |
| Cvotca::xtp::RPA_UKS | Unrestricted RPA helper for spin-resolved GW screening |
| Cvotca::xtp::TCMatrix_dft::Run | |
| Cvotca::xtp::BulkSimulation::RunData | |
| Cvotca::xtp::LifetimeSimulation::RunData | |
| Cvotca::xtp::ToFSimulation::RunData | |
| Cvotca::xtp::KMCEngine::RunStatus | |
| Cvotca::xtp::BulkSimulation::Sample | State of run 0 at a sampling time |
| Cvotca::xtp::FragmentSaturator::SaturationResult | |
| Cvotca::xtp::DFTTimings::Scope | |
| Cvotca::xtp::ScreeningCheck | Outcome of EnvironmentScreening::Check: whether 1 + R is positive definite, and a human-readable account of what limits it |
| Cvotca::xtp::Sigma_base::ScreeningData | |
| Cvotca::xtp::ScreeningEnvironment | The polarizable environment a GW-BSE calculation is screened by: what a QM/MM job hands to GWBSE (GWBSE::setScreeningEnvironment) |
| Cvotca::xtp::ScreeningUpdate | When evGW rebuilds the screening W |
| Cvotca::xtp::EwaldRealSpaceSum::SearchCounts | |
| Cvotca::xtp::SegId | |
| Cvotca::xtp::SegmentMapper< AtomContainer >::Seginfo | |
| Cvotca::xtp::ChargeResponseSolver::SegmentBlock | |
| Cvotca::xtp::SegmentMapper< AtomContainer > | |
| Cvotca::tools::DataCollection< T >::selection | Class for array selection |
| Cvotca::xtp::BulkSimulation::Settings | |
| Cvotca::xtp::GraphRandomWalk::Settings | |
| Cvotca::xtp::IntegratedRateInversion::Settings | |
| Cvotca::xtp::LifetimeSimulation::Settings | |
| Cvotca::xtp::StochasticNetworkFit::Settings | |
| Cvotca::xtp::ToFSimulation::Settings | |
| Cvotca::xtp::TrapFinder::Settings | |
| Cvotca::xtp::Shell | |
| Cvotca::xtp::Sigma_base | |
| Cvotca::xtp::Sigma_CDA | |
| Cvotca::xtp::Sigma_Exact | |
| Cvotca::xtp::Sigma_PPM | |
| Cvotca::xtp::Sigma_base_UKS | |
| Cvotca::xtp::Sigma_CDA_UKS | |
| Cvotca::xtp::Sigma_Exact_UKS | |
| Cvotca::xtp::Sigma_PPM_UKS | |
| Cvotca::xtp::GW::sigma_dump_options | Options of DumpSigma (energies in Hartree unless noted) |
| Cvotca::xtp::ToFGraph::Site | |
| Cvotca::xtp::AOMultipole::SiteData | |
| Cvotca::xtp::ChargeResponseSolver::SiteRef | |
| Cvotca::xtp::qp_solver::SolverOptions | |
| Cvotca::xtp::AOGaussianSites::Source | |
| Cvotca::xtp::GridContainers::spherical_grid | |
| Cvotca::xtp::BSE_OPERATOR_UKS< cqp, cx, cd, cd2 >::SpinBlockInfo | |
| Cvotca::xtp::ConvergenceAcc::SpinDensity | Spin-resolved density matrices returned for open-shell SCF updates |
| Cvotca::xtp::DFTEngine::SpinDensity | |
| Cvotca::xtp::UKSConvergenceAcc::SpinDensity | |
| Cvotca::xtp::UKSConvergenceAcc::SpinFock | |
| Cvotca::xtp::Vxc_Potential< Grid >::SpinResult | |
| Cvotca::tools::Spline | Spline Class |
| Cvotca::tools::AkimaSpline | An Akima Spline Class |
| Cvotca::tools::CubicSpline | A cubic spline class |
| Cvotca::tools::LinSpline | A Linear Spline Class |
| CCGForceMatching::SplineInfo | Structure, which contains CubicSpline object with related parameters |
| Cvotca::xtp::StateFilter_base | Base Class for statefilter |
| Cvotca::xtp::DeltaQ_filter | ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of the molecule |
| Cvotca::xtp::Density_filter | Density_filter tracks states according to the difference of their density matrix to an earlier state |
| Cvotca::xtp::Localisation_filter | Localisation_filter tracks states according to how localised they are in a specific region |
| Cvotca::xtp::OscillatorStrength_filter | OscillatorStrength_filter tracks states according to their f-value only works for singlets |
| Cvotca::xtp::Overlap_filter | Overlap_filter tracks states according to their overlap with a previous state |
| Cvotca::xtp::StateSaver | |
| Cvotca::xtp::StateTracker | Tracks from a spectrum of states the state, which fullfills certain criteria |
| Cvotca::xtp::StaticSite | Class to represent Atom/Site in electrostatic |
| Cvotca::xtp::PolarSite | Class to represent Atom/Site in electrostatic+polarization |
| Cvotca::xtp::ToFSimulation::Statistic | |
| Cvotca::xtp::qp_solver::Stats | |
| Cvotca::xtp::trah::StepOptions | |
| Cvotca::xtp::trah::StepResult | |
| Cvotca::xtp::StochasticNetwork | Stochastic network model of a molecular charge transport network (Baumeier, Stenzel, Poelking, Andrienko, Schmidt, Phys. Rev. B 86, 184202 (2012); Kordt et al., J. Chem. Theory Comput. 10, 2508 (2014)): a random weighted graph with the statistics of a microscopic (atomistic) system, in a periodic box of any size |
| Cvotca::xtp::StochasticNetworkFit | Fits the parameters of a StochasticNetwork to a microscopic system (a state file with site energies and couplings) |
| Cstd::stringbuf | |
| Cvotca::xtp::LogBuffer | |
| Cvotca::tools::StructureParameters | Provides a means to standardise the constructors of different classes |
| Cvotca::xtp::trah::Subspace | |
| Cvotca::xtp::Symmetric_Matrix | |
| Cvotca::xtp::SymmetricEigenSystem | |
| Cvotca::xtp::SymmetricTiles | A real symmetric n x n matrix stored as the tiles of its lower triangle (about half the memory of the dense matrix) |
| Cvotca::tools::Table | Class to store tables like rdfs, tabulated potentials, etc |
| Cvotca::xtp::TCMatrix | |
| Cvotca::xtp::TCMatrix_dft | RI three-centre tensor of the DFT code, B_P,mu nu = sum_Q V^-1/2_PQ (Q|mu nu) |
| Cvotca::xtp::TCMatrix_gwbse | |
| Cvotca::xtp::TCMatrix_gwbse_spin | |
| Cvotca::xtp::EwaldRealSpaceInteractor::TholeFactors | |
| Cvotca::tools::Thread | Framework for threaded execution |
| Cvotca::csg::CsgApplication::Worker | Worker, derived from Thread, does the work |
| CCsgREupdateWorker | |
| CMyWorker | |
| CRDFWorker | |
| Cvotca::csg::Imc::Worker | |
| Cvotca::csg::RDFCalculator::Worker | |
| Cvotca::xtp::QMThread | |
| Cvotca::xtp::ParallelXJobCalc< JobContainer >::JobOperator | |
| Cvotca::xtp::TimeDependentRates | Hop rates of the edges of a ToFGraph as functions of time |
| Cvotca::xtp::StaticRates | Rates stored in the ToFGraph, constant in time |
| Cvotca::xtp::TimeStamp | Timestamp returns the current time as a string Example: cout << TimeStamp() |
| Cvotca::xtp::ToFGraph | Hopping graph for time-of-flight (ToF) transport |
| Cvotca::xtp::ToFSimulation | Many independent time-of-flight KMC runs on a ToFGraph and their statistics |
| Cvotca::tools::Tokenizer | Break string into words |
| Cvotca::csg::Topology | Topology of the whole system |
| Cvotca::xtp::Topology | Container for segments and box and atoms |
| Cvotca::csg::TopologyMap | |
| Cvotca::csg::TopologyReader | |
| Cvotca::csg::DLPOLYTopologyReader | Class for reading dlpoly topology files |
| Cvotca::csg::GMXTopologyReader | Reader for gromacs topology files |
| Cvotca::csg::GROReader | Reader for gro files |
| Cvotca::csg::LAMMPSDataReader | Class for reading lammps data files |
| Cvotca::csg::LAMMPSDumpReader | Class for reading lammps dump files |
| Cvotca::csg::PDBReader | |
| Cvotca::csg::XMLTopologyReader | |
| Cvotca::csg::XYZReader | Class for reading xyz files |
| CEigen::internal::traits | |
| CEigen::internal::traits< votca::xtp::DipoleDipoleInteraction > | |
| CEigen::internal::traits< votca::xtp::EwaldPeriodicDipoleOperator > | |
| CEigen::internal::traits< votca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB > > | |
| CEigen::internal::traits< votca::xtp::MatrixFreeOperator > | |
| Cvotca::csg::TrajectoryReader | Trajectoryreader interface |
| Cvotca::csg::DLPOLYTrajectoryReader | Class for reading dlpoly trajectory and configuration files |
| Cvotca::csg::GMXTrajectoryReader | Class for reading gromacs trajectory files |
| Cvotca::csg::GROReader | Reader for gro files |
| Cvotca::csg::H5MDTrajectoryReader | Class for reading H5MD trajectory |
| Cvotca::csg::LAMMPSDataReader | Class for reading lammps data files |
| Cvotca::csg::LAMMPSDumpReader | Class for reading lammps dump files |
| Cvotca::csg::PDBReader | |
| Cvotca::csg::XYZReader | Class for reading xyz files |
| Cvotca::csg::TrajectoryWriter | |
| Cvotca::csg::DLPOLYTrajectoryWriter | Class for writing dlpoly trajectory and configuration files |
| Cvotca::csg::GMXTrajectoryWriter | |
| Cvotca::csg::GROWriter | |
| Cvotca::csg::LAMMPSDumpWriter | |
| Cvotca::csg::PDBWriter | |
| Cvotca::csg::XYZWriter | |
| Cvotca::xtp::GraphRandomWalk::Transient | |
| Cvotca::xtp::TransitionDensities | Generalized transition densities tools for different excited states |
| Cvotca::xtp::EwaldRealSpaceSum::Translation | |
| Cvotca::xtp::StochasticNetwork::Trap | |
| Cvotca::xtp::TrapFinder::Trap | |
| Cvotca::xtp::TrapFinder | Identifies traps (single sites or clusters) of a charge transport network from the slow modes of the master equation, after Chen, van der Hoorn and Baumeier (spectral clustering of molecular charge transport networks) |
| Cvotca::xtp::StochasticNetworkFit::TrapInput | |
| Cvotca::csg::TripleList< element_type, triple_type > | |
| Cvotca::csg::TripleList< Bead *, BeadTriple > | |
| Cvotca::csg::NBList_3Body | Neighbour list class for 3 body interactions |
| Cvotca::csg::NBListGrid_3Body | |
| Cvotca::xtp::trah::TrustRadius | |
| Cvotca::xtp::TrustRegion | |
| Cvotca::xtp::TrustRegion::TrustRegionFunction | |
| Cstd::tuple | |
| Cvotca::csg::BeadTriple | A triplet of tree Beads |
| Cvotca::tools::internal::type< T > | |
| Cvotca::xtp::UKSConvergenceAcc | |
| Cvotca::tools::UnitConverter | Class converts between different unit types |
| Cvotca::xtp::vc2index | This class transforms a pair of indices v,c into a compound index I, via I=ctotal*v+c the fast dimension is c. If you have a choice iterate over c and v not over I |
| Cstd::vector< T > | STL class |
| Cvotca::tools::DataCollection< T >::array | The array class, extends vector by a name tag |
| Cvotca::xtp::Vxc_Functionals | Conversion of functional string into integer |
| Cvotca::xtp::Vxc_Grid | |
| Cvotca::xtp::Vxc_Potential< Grid > | |
| Cvotca::xtp::WaitingTimeStrategy | How a carrier's next hop is drawn: the waiting time and the destination. The pluggable part of the KMC engine (KMCEngine) |
| Cvotca::xtp::ExponentialWaitingTime | Time-homogeneous KMC: waiting time Exp(escape rate), destination with probability w_e / escape rate. Only for static rates |
| Cvotca::xtp::IntegratedRateInversion | TEMPLATE, NOT IMPLEMENTED: waiting times for periodic rates by inverting the integrated escape rate (BEP R. Paiders, nhKMC, Algorithms 3 and 4; Prados, Brey, Sanchez-Rey 1997) |
| Cvotca::xtp::ThinningWaitingTime | Thinning (Lewis-Shedler) for any rates with time-independent upper bounds B_e >= w_e(t): candidate events at the constant rate sum_e B_e, destination proposed with probability B_e / sum B, accepted with probability w_e(t)/B_e. Exact for every time dependence; the cost grows with the ratio bound / mean rate |
| Cvotca::xtp::WeightedGram | |
| Cvotca::xtp::qp_solver::WindowDiagnostics | |
| Cvotca::xtp::Vxc_Potential< Grid >::XC_entry | |
| Cvotca::xtp::Vxc_Potential< Grid >::XC_entry_spin | |
| Cvotca::csg::XMLBead | |
| Cvotca::csg::XMLMolecule | |
| Cpyxtp::XTPCalculators | |
| Cpyxtp::XTPTools | |
1.16.1