| Cvotca::xtp::ActiveDensityMatrix | |
| Cvotca::xtp::ADIIS | |
| Cvotca::xtp::AmplitudeIntegration< Grid > | |
| ►Cvotca::csg::AnalysisTool | |
| Cvotca::csg::StdAnalysis | |
| Cvotca::csg::TabulatedPotential | Tabulated Potential calculates histograms of bead interactions |
| 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::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::tools::Application | |
| CCG_IMC_solve | Solves linear system for IMCS |
| CVotcaProperty | |
| CXtpMap | |
| ►Cvotca::csg::CsgApplication | |
| CCGForceMatching | Implements force matching algorithm using cubic spline basis set |
| CCGOrderParam | |
| CCsgBoltzmann | |
| 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< T > | |
| ►Cvotca::xtp::AtomContainer< Atom > | |
| Cvotca::xtp::Segment | |
| Cvotca::xtp::AtomContainer< PolarSite > | |
| ►Cvotca::xtp::AtomContainer< QMAtom > | |
| Cvotca::xtp::QMMolecule | |
| Cvotca::tools::Average< T > | |
| Cvotca::tools::Average< double > | |
| 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::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::BSEOperator_Options | |
| ►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::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::IAnalyze | |
| ►Cvotca::xtp::KMCCalculator | |
| Cvotca::xtp::KMCLifetime | |
| Cvotca::xtp::KMCMultiple | |
| Cvotca::xtp::MapChecker | |
| Cvotca::xtp::Neighborlist | |
| Cvotca::xtp::PairCalculator | |
| Cvotca::xtp::VAverage | |
| ►Cvotca::xtp::QMTool | |
| Cvotca::xtp::APDFT | |
| Cvotca::xtp::Coupling | |
| Cvotca::xtp::DensityAnalysis | |
| Cvotca::xtp::DftGwBse | |
| Cvotca::xtp::Diabatization | |
| Cvotca::xtp::ExcitonCoupling | |
| Cvotca::xtp::GPUBenchmark | |
| Cvotca::xtp::GenCube | |
| Cvotca::xtp::Log2Mps | |
| Cvotca::xtp::Mol2Orb | |
| Cvotca::xtp::MolPol | |
| Cvotca::xtp::Orb2Fchk | |
| Cvotca::xtp::Orb2Mol | |
| Cvotca::xtp::Partialcharges | |
| Cvotca::xtp::Spectrum | |
| Cvotca::xtp::GridContainers::Cartesian_gridpoint | |
| 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::csg::BondedStatistics | Class calculates data associated with bond interactions |
| Cvotca::xtp::Chargecarrier | |
| Cvotca::xtp::CheckpointFile | |
| Cvotca::xtp::CheckpointReader | |
| Cvotca::xtp::CheckpointWriter | |
| ►Cvotca::tools::ColorScheme | |
| Cvotca::tools::csDefault | |
| Cvotca::tools::csRGB | |
| ►Cvotca::tools::ColorSchemeBase | |
| Cvotca::tools::Color< TColorScheme > | |
| Cvotca::xtp::ConvergenceAcc | |
| Cvotca::tools::Correlate | Class to calculate correlations of values |
| ►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::CptTable | |
| Cvotca::xtp::OpenMP_CUDA::CPU_data | |
| 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::CudaMatrix | |
| Cvotca::xtp::CudaMatrixBlock< M > | |
| Cvotca::xtp::CudaMatrixTranspose< M > | |
| Cvotca::xtp::CudaPipeline | |
| 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::tools::DataCollection< double > | |
| Cvotca::xtp::DavidsonSolver | Use Davidson algorithm to solve A*V=E*V |
| Cvotca::xtp::OpenMP_CUDA::DefaultReference< T > | |
| Cvotca::xtp::OpenMP_CUDA::DefaultReference< const Eigen::MatrixXd > | |
| Cvotca::xtp::OpenMP_CUDA::DefaultReference< const Eigen::VectorXd > | |
| Cvotca::xtp::OpenMP_CUDA::DefaultReference< Eigen::MatrixXd > | |
| Cvotca::xtp::Density2Gyration | |
| Cvotca::xtp::DensityIntegration< Grid > | |
| Cvotca::xtp::DFTEngine | Electronic ground-state via Density-Functional Theory |
| Cvotca::xtp::DIIS | |
| 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::tools::EdgeContainer | EdgeContainer is responsible for operations on groups of edges |
| Cvotca::xtp::eeInteractor | Mediates interaction between polar and static sites |
| ►CEigen::EigenBase | |
| Cvotca::xtp::DipoleDipoleInteraction | |
| Cvotca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB > | |
| ►Cvotca::xtp::MatrixFreeOperator | |
| Cvotca::xtp::BSE_OPERATOR< 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::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::csg::ExclusionList::exclusion_t | |
| Cvotca::csg::ExclusionList | |
| Cvotca::xtp::BSE::ExpectationValues | |
| Cvotca::xtp::FCDDiabatization | |
| Cvotca::xtp::SegmentMapper< AtomContainer >::FragInfo | |
| 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::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::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB >, Mtype, DenseShape, DenseShape, GemmProduct > | |
| CEigen::internal::generic_product_impl< votca::xtp::MatrixFreeOperator, Mtype, DenseShape, DenseShape, GemmProduct > | |
| Cvotca::xtp::GLink | |
| Cvotca::tools::globals | Class to store global variables |
| Cvotca::xtp::GMHDiabatization | |
| Cvotca::xtp::GNode | |
| ►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::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::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::hist< T > | |
| Cvotca::xtp::hist< double > | |
| Cvotca::xtp::hist< Eigen::MatrixXd > | |
| Cvotca::xtp::hist< votca::xtp::Energy_terms > | |
| Cvotca::tools::Histogram | Class to generate histograms |
| Cvotca::tools::HistogramNew | Class to generate histograms |
| Cvotca::xtp::huffmanTree< T >::huffmanNode< S > | |
| Cvotca::xtp::huffmanTree< T >::huffmanNode< votca::xtp::GLink > | |
| Cvotca::xtp::huffmanTree< T > | |
| Cvotca::xtp::huffmanTree< votca::xtp::GLink > | |
| 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< 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< unsigned > | |
| Cvotca::xtp::DipoleDipoleInteraction::InnerIterator | |
| ►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 |
| ►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::LebedevGrid | |
| Cvotca::Log | |
| Cvotca::csg::Map | |
| Cvotca::xtp::Mat_p_Energy | |
| Cvotca::xtp::Md2QmEngine | |
| Cvotca::xtp::EulerMaclaurinGrid::min_exp | |
| Cvotca::xtp::QMPackage::MinimalMMCharge | |
| Cvotca::xtp::Molden | |
| Cvotca::csg::Molecule | Information about molecules |
| Cvotca::csg::MoleculeItem | |
| 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::tools::NDimVector< votca::csg::NBListGrid::cell_t, 3 > | |
| Cvotca::csg::NematicOrder | |
| Cvotca::xtp::NewtonRapson< Func > | Newton Rapson rootfinder for 1d functions |
| 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, StateFilter_base > | |
| Cvotca::xtp::FilterFactory | |
| ►Cvotca::tools::ObjectFactory< std::string, T > | |
| Cvotca::csg::FileFormatFactory< T > | |
| Cvotca::xtp::OpenMP_CUDA | |
| ►Cvotca::xtp::Optimiser_costfunction | |
| Cvotca::xtp::ADIIS_costfunction | |
| Cvotca::xtp::BSE::options | |
| Cvotca::xtp::ConvergenceAcc::options | |
| Cvotca::xtp::GW::options | |
| Cvotca::xtp::ImaginaryAxisIntegration::options | |
| Cvotca::xtp::Sigma_base::options | |
| Cvotca::tools::Histogram::options_t | |
| Cvotca::tools::OptionsHandler | |
| Cvotca::xtp::Orbitals | Container for molecular orbitals |
| Cvotca::xtp::OrbReorder | |
| Cvotca::csg::Imc::pair_t | |
| Cvotca::csg::RDFCalculator::pair_t | |
| 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::PMLocalization | |
| 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::ProgObserver< std::vector< votca::xtp::Job > > | |
| Cvotca::xtp::ProgObserver< std::vector< xtp::Job > > | |
| 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::QMAtom | Container for QM atoms |
| Cvotca::xtp::QMFragment< T > | |
| Cvotca::xtp::QMFragment< double > | |
| Cvotca::xtp::QMFragment< votca::xtp::BSE_Population > | |
| ►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::QMStateCarrierStorage< bool > | |
| Cvotca::xtp::QMStateCarrierStorage< double > | |
| Cvotca::xtp::QMStateType | |
| Cvotca::xtp::GW::QPFunc | |
| Cvotca::xtp::GridContainers::radial_grid | |
| Cvotca::tools::Random | |
| Cvotca::tools::RangeParser | RangeParser |
| Cvotca::xtp::Rate_Engine | |
| Cvotca::csg::RDFCalculator | Class to calculate distribution functions and cross correlations for inverse monte carlo |
| ►Cvotca::xtp::Region | |
| ►Cvotca::xtp::MMRegion< PolarSegment > | |
| Cvotca::xtp::PolarRegion | |
| ►Cvotca::xtp::MMRegion< StaticSegment > | |
| Cvotca::xtp::StaticRegion | |
| Cvotca::xtp::MMRegion< T > | |
| Cvotca::xtp::QMRegion | |
| Cvotca::xtp::Regular_Grid | |
| Cvotca::csg::Residue | Class for a residue |
| Cvotca::xtp::DavidsonSolver::RitzEigenPair | |
| Cvotca::xtp::RPA | |
| Cvotca::xtp::RPA::rpa_eigensolution | |
| Cvotca::xtp::SegId | |
| Cvotca::xtp::SegmentMapper< AtomContainer >::Seginfo | |
| Cvotca::xtp::SegmentMapper< AtomContainer > | |
| Cvotca::tools::DataCollection< T >::selection | Class for array selection |
| Cvotca::xtp::Shell | |
| ►Cvotca::xtp::Sigma_base | |
| Cvotca::xtp::Sigma_CDA | |
| Cvotca::xtp::Sigma_Exact | |
| Cvotca::xtp::Sigma_PPM | |
| Cvotca::xtp::GridContainers::spherical_grid | |
| ►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 |
| ►Cstd::stringbuf | |
| Cvotca::xtp::LogBuffer | |
| Cvotca::tools::StructureParameters | Provides a means to standardise the constructors of different classes |
| Cvotca::xtp::Symmetric_Matrix | |
| Cvotca::tools::Table | Class to store tables like rdfs, tabulated potentials, etc |
| ►Cvotca::xtp::TCMatrix | |
| Cvotca::xtp::TCMatrix_dft | |
| Cvotca::xtp::TCMatrix_gwbse | |
| ►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::TimeStamp | Timestamp returns the current time as a string Example: cout << TimeStamp() |
| 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::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::TransitionDensities | Generalized transition densities tools for different excited states |
| 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::TrustRegion | |
| Cvotca::xtp::TrustRegion::TrustRegionFunction | |
| ►Cstd::tuple | |
| Cvotca::csg::BeadTriple | A triplet of tree Beads |
| Cvotca::tools::internal::type< T > | |
| 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::Vxc_Potential< Grid >::XC_entry | |
| Cvotca::csg::XMLBead | |
| Cvotca::csg::XMLMolecule | |
| Cpyxtp::XTPCalculators | |
| Cpyxtp::XTPTools | |
