| NEigen | |
| Ninternal | |
| Ctraits< votca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB > > | |
| Cgeneric_product_impl< votca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB >, Mtype, DenseShape, DenseShape, GemmProduct > | |
| Ctraits< votca::xtp::DipoleDipoleInteraction > | |
| Cgeneric_product_impl< votca::xtp::DipoleDipoleInteraction, Vtype, DenseShape, DenseShape, GemvProduct > | |
| Ctraits< votca::xtp::EwaldPeriodicDipoleOperator > | |
| Cgeneric_product_impl< votca::xtp::EwaldPeriodicDipoleOperator, Vtype, DenseShape, DenseShape, GemvProduct > | |
| Ctraits< votca::xtp::MatrixFreeOperator > | |
| Cgeneric_product_impl< votca::xtp::MatrixFreeOperator, Mtype, DenseShape, DenseShape, GemmProduct > | |
| Npyxtp | |
| CXTPCalculators | |
| CXTPTools | |
| Nstd | STL namespace |
| Chash< votca::tools::Edge > | |
| Chash< votca::tools::ReducedEdge > | |
| Nvotca | Provides a means for comparing floating point numbers |
| Ncsg | |
| CBaseBead | Information about a base bead |
| CBead | Information about a bead |
| CBeadList | |
| CBeadMotif | Designed determine what kind of structure a beadstructure has |
| CBeadMotifConnector | Simple class for storing the connections between motifs and the underlying beads that are part of the connection |
| CBeadPair | A particle pair |
| CBeadStructure | Designed to determine if the structure beads passed in |
| CBeadInfo | Small structure to help store bead info relevant to the structure |
| CBeadTriple | A triplet of tree Beads |
| CBoundaryCondition | Class keeps track of how the boundaries of the system are handled |
| CCGEngine | Coarse graining engine |
| CCGMoleculeDef | Definition of a coarse grained molecule |
| Cbeaddef_t | |
| CCGObserver | Observer class for analysis hook |
| CCsgApplication | |
| CWorker | Worker, derived from Thread, does the work |
| CExclusionList | |
| Cexclusion_t | |
| CFileFormatFactory | |
| CInteraction | Base class for all interactions |
| CIBond | Bond interaction |
| CIAngle | Angle interaction |
| CIDihedral | Dihedral interaction |
| CBeadMap | |
| CMap | |
| CMolecule | Information about molecules |
| CMoleculeItem | |
| CNBList | Neighbour list class |
| CFunctor | |
| CFunctorMember | Functor for member functions |
| CFunctorNonMember | Functor for non-member functions |
| CNBList_3Body | Neighbour list class for 3 body interactions |
| CFunctor | |
| CFunctorMember | Functor for member functions |
| CFunctorNonMember | Functor for non-member functions |
| CNBListGrid | |
| Ccell_t | |
| CNBListGrid_3Body | |
| Ccell_t | |
| CNematicOrder | |
| COpenBox | |
| COrthorhombicBox | |
| CPairList | |
| CPDBWriter | |
| CPotentialFunction | |
| CPotentialFunctionCBSPL | |
| CPotentialFunctionLJ126 | |
| CPotentialFunctionLJG | |
| CResidue | Class for a residue |
| CTopology | Topology of the whole system |
| CTopologyMap | |
| CTopologyReader | |
| CTrajectoryReader | Trajectoryreader interface |
| CTrajectoryWriter | |
| CTriclinicBox | |
| CTripleList | |
| CCsgUnits | Class keeps track csgs default units, for when unit conversions are necessarry |
| CXYZReader | Class for reading xyz files |
| CXYZWriter | |
| CIMCNBSearchHandler | |
| CRDFCalculator | Class to calculate distribution functions and cross correlations for inverse monte carlo |
| Cinteraction_t | Struct to store collected information for interactions |
| Cpair_t | |
| Cgroup_t | Struct to store collected information for groups (e.g. crosscorrelations) |
| CWorker | |
| CMotifDeconstructor_ | This is an internal class meant to deconstruct bead motifs into their simple forms |
| CMap_Sphere | |
| Celement_t | |
| CMap_Ellipsoid | |
| CDLPOLYTopologyReader | Class for reading dlpoly topology files |
| CDLPOLYTrajectoryReader | Class for reading dlpoly trajectory and configuration files |
| CDLPOLYTrajectoryWriter | Class for writing dlpoly trajectory and configuration files |
| CGMXTopologyReader | Reader for gromacs topology files |
| CGMXTrajectoryReader | Class for reading gromacs trajectory files |
| CGMXTrajectoryWriter | |
| CGROReader | Reader for gro files |
| CGROWriter | |
| CH5MDTrajectoryReader | Class for reading H5MD trajectory |
| CLAMMPSDataReader | Class for reading lammps data files |
| CLAMMPSDumpReader | Class for reading lammps dump files |
| CLAMMPSDumpWriter | |
| CPDBReader | |
| CBondBead | |
| CXMLBead | |
| CXMLMolecule | |
| CXMLTopologyReader | |
| CImc | Class to calculate distribution functions and cross correlations for inverse monte carlo |
| Cinteraction_t | Struct to store collected information for interactions |
| Cpair_t | |
| Cgroup_t | Struct to store collected information for groups (e.g. crosscorrelations) |
| CWorker | |
| Ntools | |
| Ninternal | |
| Ctype | |
| CNDimVector | N-Dim Vector |
| CAkimaSpline | An Akima Spline Class |
| CApplication | |
| CAverage | |
| CCalculator | Base class for all calculators |
| CColorScheme | |
| CColorSchemeBase | |
| CColor | |
| CcsDefault | |
| CcsRGB | |
| CCorrelate | Class to calculate correlations of values |
| CCrossCorrelate | Class to calculate cross correlations and autocorrelations |
| CCubicSpline | A cubic spline class |
| CDataCollection | This class handles a set of arrays which can be identified by name tags |
| Carray | The array class, extends vector by a name tag |
| Cselection | Class for array selection |
| CEdge | Connects to vertices |
| CEdgeContainer | EdgeContainer is responsible for operations on groups of edges |
| CEigenSystem | |
| CElements | Information about an element |
| Cglobals | Class to store global variables |
| CGraph | |
| CGraph_BF_Visitor | |
| CGraph_DF_Visitor | |
| CGraphDistVisitor | |
| CGraphNode | A graph node that will take a variety of different values |
| CGraphVisitor | |
| CHistogram | Class to generate histograms |
| CIdentity | Information about Identity |
| CLinSpline | A Linear Spline Class |
| CMutex | |
| CName | Name object |
| CObjectFactory | Template class for object factory |
| COptionsHandler | |
| CProperty | Class to manage program options with xml serialization functionality |
| CPropertyIOManipulator | Manipulates the format state of the output stream |
| CRandom | |
| CRangeParser | RangeParser |
| Cblock_t | |
| Citerator | |
| CReducedEdge | Connects two vertices, also stores the vertices between the endpoints |
| CReducedGraph | Contains a graph that consits of vertices with degree of 1 or greater than 3 |
| CSpline | Spline Class |
| CStructureParameters | Provides a means to standardise the constructors of different classes |
| CTable | Class to store tables like rdfs, tabulated potentials, etc |
| CThread | Framework for threaded execution |
| CTokenizer | Break string into words |
| CUnitConverter | Class converts between different unit types |
| Nxtp | Charge transport classes |
| Ncheckpoint_utils | |
| CInferDataType | |
| CInferDataType< float > | |
| CInferDataType< double > | |
| CFileDataType | |
| CFileDataType< float > | |
| CFileDataType< double > | |
| CInferDataType< int > | |
| CInferDataType< long int > | |
| CInferDataType< std::uint8_t > | |
| CInferDataType< unsigned > | |
| CFileDataType< int > | |
| CFileDataType< long int > | |
| CFileDataType< unsigned > | |
| CFileDataType< std::uint8_t > | |
| CFileDataType< bool > | |
| CInferDataType< bool > | |
| CInferDataType< std::string > | |
| Ncitations | References for the methods used in a run |
| CReference | |
| COptional | Reference that depends on the options of a calculator |
| CCalculatorEntry | |
| Nqp_solver | |
| CStats | |
| CRootCandidate | |
| CWindowDiagnostics | |
| CSolverOptions | |
| CCompetingRoots | |
| Ntrah | Trust-region augmented-Hessian (TRAH) step for orbital rotations, after Helmich-Paris, J. Chem. Phys. 154, 164104 (2021) |
| CStepOptions | |
| CStepResult | |
| CSubspace | |
| CTrustRadius | |
| CERIs | Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals |
| CGaussianQuadratureBase | |
| CImaginaryAxisIntegration | |
| Coptions | |
| CIncrementalFockBuilder | |
| CIndexParser | |
| CActiveDensityMatrix | |
| CADIIS | |
| CADIIS_costfunction | |
| CAmplitudeIntegration | |
| CAnderson | Anderson mixing as convergence acceleration in SCF/fixed point problems |
| CAOBasis | Container to hold Basisfunctions for all atoms |
| CAOGaussianSites | Coupling of the QM region with Gaussian charges and dipoles (the induced charges and dipoles of charge-response sites) |
| CSource | |
| CAOMatrix | |
| CAOKinetic | |
| CAOOverlap | |
| CAOCoulomb | |
| CAODipole | |
| CAOPotential | |
| CAOECP | |
| CAOMultipole | |
| CSiteData | |
| CAOPlanewave | |
| CAOGaussianPrimitive | |
| Cdata | |
| CAOShell | |
| CAOValues | |
| CAOValuesHessian | |
| CAOTransform | |
| CAtom | |
| Cdata | |
| CAtomContainer | |
| CGaussianPrimitive | |
| CShell | |
| CElement | |
| CBasisSet | |
| CBFGSTRM | |
| CBSE_OPERATOR | |
| CQMFragment | |
| CBSE | |
| Coptions | |
| CInteraction | |
| CExpectationValues | |
| CDirectCaches | |
| CFullBSEDavidson | Lowest roots of the full (non-TDA) BSE |
| COptions | |
| CBSEOperator_Options | |
| CBSEWindow | |
| CBSEOperatorUKS_Options | |
| CBSE_OPERATOR_UKS | |
| CSpinBlockInfo | |
| CBSE_Population | |
| CBSE_UKS | |
| Coptions | |
| CExpectationValues | |
| CBSECoupling | Evaluates electronic coupling elements |
| CDiagnostics | Diagnostic quantities for assessing whether CT downfolding is safe |
| CHamiltonianOperator | |
| CBulkSimulation | Kinetic Monte Carlo of a fixed number of carriers with site exclusion in a periodic box (bulk transport, calculator kmcmultiple) |
| CSettings | |
| CSample | State of run 0 at a sampling time |
| CRunData | |
| CResult | |
| CExactResult | |
| CCalculatorfactory | |
| CChargeResponse | Charge-response matrix Pi of one molecule type |
| CChargeResponseFit | Parametrization of a charge-response molecule (see ChargeResponse) from the static density response of a DFT ground state |
| CResult | |
| CFitOptions | |
| CInversion | |
| CChargeResponseSolver | Induced charges and dipoles of a polar region with charge-response segments (Thole segments may be mixed in) |
| CInfo | |
| CSiteRef | |
| CCoupling | |
| CSegmentBlock | |
| CCheckpointFile | |
| CCheckpointReader | |
| CCptTable | |
| CCheckpointWriter | |
| CClassicalSegment | |
| CConvergenceAcc | |
| Coptions | |
| CSpinDensity | Spin-resolved density matrices returned for open-shell SCF updates |
| CCouplingBase | Base Class to derive DFT and BSE coupling from |
| CCubeFile_Writer | |
| CDavidsonSolver | Use Davidson algorithm to solve A*V=E*V |
| CRitzEigenPair | |
| CProjectedSpace | |
| CGyrationtensor | |
| CDensityIntegration | |
| CDFTcoupling | Evaluates electronic coupling elements |
| CDFTSetupCache | 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 |
| CDFTEngine | Electronic ground-state via Density-Functional Theory |
| CSpinDensity | |
| CCDFTConstraintSpec | |
| CDFTGradient | |
| CDFTTimings | Wall-clock accounting for the parts of a DFT run |
| CScope | |
| CEntry | |
| CDIIS | |
| CDipoleDipoleInteraction | |
| CInnerIterator | |
| CECPAOBasis | Container to hold ECPs for all atoms |
| CECPGaussianPrimitive | |
| CECPShell | |
| CECPElement | |
| CECPBasisSet | |
| CeeInteractor | Mediates interaction between polar and static sites |
| CE_terms | |
| CMat_p_Energy | |
| CAxA | |
| CEnergy_terms | |
| CScreeningEnvironment | The polarizable environment a GW-BSE calculation is screened by: what a QM/MM job hands to GWBSE (GWBSE::setScreeningEnvironment) |
| CScreeningCheck | Outcome of EnvironmentScreening::Check: whether 1 + R is positive definite, and a human-readable account of what limits it |
| CEnvironmentScreening | |
| CERDiabatization | |
| CEsp2multipole | |
| CEspfit | |
| CEwald_Potential | |
| CEwaldBlockJacobiPreconditioner | Block-Jacobi preconditioner for the PCG solve of EwaldPeriodicDipoleOperator |
| CEwaldParameters | The Ewald convergence parameters a background was converged with |
| CEwaldPeriodicDipoleOperator | |
| CRawMultiplyTimings | |
| CInnerIterator | |
| CEwaldRealSpaceInteractor | |
| CBFunctions | |
| CTholeFactors | |
| CEwaldRealSpaceSum | |
| CNeighborStats | |
| CTranslation | |
| CSearchCounts | |
| CPairHash | |
| CEwaldReciprocalSpaceSum | |
| CKVector | |
| CEwaldRegion | The periodic Ewald background, as a Region |
| CEwaldRegistry | |
| CKeyLess | |
| CEwaldShapeCorrection | |
| CMoments | |
| CPcgIndefinitenessResult | |
| CEwaldSitePolarizabilityBlocks | |
| CJorResult | |
| CExactPoles | Pole sums of the exact (RPA spectral) correlation self-energy |
| CExtendedHuckelParameters | |
| CFCDDiabatization | |
| CFilterFactory | |
| CFragmentSaturator | Saturates the external bonds of a mapped QMMolecule (bonds that exist at the MD level but cross the segment boundary) with H atoms |
| CSaturationResult | |
| CGaussianKernel | 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 |
| CGaussianWriter | |
| CGMHDiabatization | |
| CGraphRandomWalk | 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) |
| CSettings | |
| CResult | |
| CTransient | |
| CGrid | |
| CGridContainers | |
| Cradial_grid | |
| Cspherical_grid | |
| CCartesian_gridpoint | |
| CGridboxRange | |
| CGridBox | |
| CGW | |
| Coptions | |
| Csigma_dump_options | Options of DumpSigma (energies in Hartree unless noted) |
| CQPFunc | |
| CGW_UKS | |
| Coptions | |
| CQPFunc | |
| CGWBSE | Electronic excitations from GW-BSE |
| CGWBSEEngine | Electronic Excitations via Density-Functional Theory |
| CDensity2Gyration | |
| CHirshfeldPartition | |
| CAtomicReference | |
| CConstraint | |
| Chist | |
| CJob | |
| CJobResult | |
| CJobCalculator | |
| CJobCalculatorfactory | |
| CJobTopology | |
| CKMCEngine | Kinetic Monte Carlo of carriers with site exclusion on a ToFGraph |
| CPulse | |
| CObserver | |
| CDecaySettings | |
| CLimits | |
| CRunStatus | |
| CKMCRandom | 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) |
| CTimeDependentRates | Hop rates of the edges of a ToFGraph as functions of time |
| CStaticRates | Rates stored in the ToFGraph, constant in time |
| CWaitingTimeStrategy | How a carrier's next hop is drawn: the waiting time and the destination. The pluggable part of the KMC engine (KMCEngine) |
| CExponentialWaitingTime | Time-homogeneous KMC: waiting time Exp(escape rate), destination with probability w_e / escape rate. Only for static rates |
| CThinningWaitingTime | 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 |
| CIntegratedRateInversion | 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) |
| CSettings | |
| CLatticeModel | 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 |
| COptions | |
| CNormalGenerator | |
| CLifetimeSimulation | 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) |
| CSettings | |
| CRecord | |
| CDecaySums | Sums over the decays of one run |
| CEnergySample | |
| CResult | |
| CExactResult | |
| CRunData | |
| CLogBuffer | |
| CLogger | Logger is used for thread-safe output of messages |
| CTimeStamp | Timestamp returns the current time as a string Example: cout << TimeStamp() |
| CMatrixFreeOperator | |
| CMd2QmEngine | |
| CMemoryBudget | Memory the user grants the process (–memory, GB), for choices that trade memory for speed (caches, batch sizes) |
| CMMRegion | |
| CMolden | |
| CNBO | |
| CNewtonRapson | Newton Rapson rootfinder for 1d functions |
| COptimiser_costfunction | |
| COrbitals | Container for molecular orbitals and derived one-particle data |
| COrbReorder | |
| COutOfWindowShift | How the RPA energies of levels outside the GW window are shifted |
| CPairCalculator | |
| CParallelXJobCalc | |
| CJobOperator | |
| CPMLocalization | |
| CPODCoupling | |
| CPolarRegion | |
| CPolarSite | Class to represent Atom/Site in electrostatic+polarization |
| Cdata | |
| CPopulationanalysis | |
| CPPM | |
| CProgObserver | |
| CQMAtom | Container for QM atoms |
| Cdata | |
| CQMCalculator | |
| CQMMolecule | |
| CQMNBList | |
| CQMPackage | |
| CMinimalMMCharge | |
| CQMPackageFactory | |
| CQMPair | |
| Cdata | |
| CQMRegion | |
| CQMStateType | |
| CQMStateCarrierStorage | Storage class for properties of QMStateTypes, which can be used in KMC |
| CQMState | Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int |
| CQMThread | |
| CQMTool | |
| CQuadratureFactory | |
| CEulerMaclaurinGrid | |
| Cmin_exp | |
| CRate_Engine | |
| CPairRates | |
| CRegion | |
| CRegular_Grid | |
| CResultFile | 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 |
| CRPA | |
| Crpa_eigensolution | |
| CRPA_UKS | Unrestricted RPA helper for spin-resolved GW screening |
| Crpa_eigensolution | Solution of the two-particle Hamiltonian in the unrestricted basis |
| CWeightedGram | |
| CSymmetricEigenSystem | |
| CCholeskyFactor | |
| COptionalTiming | |
| CScreeningUpdate | When evGW rebuilds the screening W |
| CSegId | |
| CSegment | |
| CSegmentMapper | |
| CFragInfo | |
| CSeginfo | |
| CSigma_base | |
| Coptions | |
| CDiagPoleForm | |
| CScreeningData | |
| CSigma_base_UKS | |
| Coptions | |
| CSigmaFactory | |
| CSigmaFactory_UKS | |
| CLebedevGrid | |
| CStateApplication | |
| CStateFilter_base | Base Class for statefilter |
| CStateSaver | |
| CStateTracker | Tracks from a spectrum of states the state, which fullfills certain criteria |
| CStaticRegion | |
| CStaticSite | Class to represent Atom/Site in electrostatic |
| Cdata | |
| CModelRandom | Platform independent random numbers for the stochastic models: mt19937_64 with self-written transforms (the std:: distributions differ between standard libraries) |
| CPeriodicCells | Periodic orthorhombic cell list for neighbour searches |
| CStochasticNetwork | 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 |
| CPointProcess | |
| CEnergyModel | |
| CCouplingModel | |
| CCarrier | |
| CTrap | |
| COptions | |
| CInsertedTrap | Inserted traps: template index and sites (deepest first) |
| CPair | |
| CStochasticNetworkFit | Fits the parameters of a StochasticNetwork to a microscopic system (a state file with site energies and couplings) |
| CTrapInput | |
| CSettings | |
| CData | Microscopic system |
| CPair | |
| CCurve | Function on a grid |
| CEnergyFit | |
| CCouplingFit | |
| CPointFit | |
| CResult | |
| CSymmetric_Matrix | |
| CSymmetricTiles | A real symmetric n x n matrix stored as the tiles of its lower triangle (about half the memory of the dense matrix) |
| CTCMatrix | |
| CTCMatrix_dft | RI three-centre tensor of the DFT code, B_P,mu nu = sum_Q V^-1/2_PQ (Q|mu nu) |
| CRun | |
| CTCMatrix_gwbse | |
| CTCMatrix_gwbse_spin | |
| CToFGraph | Hopping graph for time-of-flight (ToF) transport |
| COptions | |
| CSite | |
| CEdge | |
| CEdgeRange | [begin, end) of the out-edges of one site |
| CToFSimulation | Many independent time-of-flight KMC runs on a ToFGraph and their statistics |
| CSettings | |
| CRunData | |
| CStatistic | |
| CResult | |
| CQMToolFactory | |
| CTopology | Container for segments and box and atoms |
| CTransitionDensities | Generalized transition densities tools for different excited states |
| CTrapFinder | 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) |
| CSettings | |
| CTrap | |
| CResult | |
| CTrustRegion | |
| CTrustRegionFunction | |
| CUKSConvergenceAcc | |
| CSpinDensity | |
| CSpinFock | |
| Cvc2index | 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 |
| CVxc_Functionals | Conversion of functional string into integer |
| CVxc_Grid | |
| CVxc_Potential | |
| CSpinResult | |
| CXC_entry | |
| CXC_entry_spin | |
| CXtpApplication | |
| CFunctionEvaluation | |
| CEAnalyze | |
| CEInternal | |
| CEwaldBackground | |
| CGRW | 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 |
| CIAnalyze | |
| CKMCLifetime | 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 |
| CKMCMultiple | 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) |
| CKMCToF | 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 |
| CMapChecker | |
| CNeighborlist | |
| CVAverage | |
| CPotentialIO | |
| Cdata | |
| CGauss_Hermite_Quadrature | |
| CGauss_Laguerre_Quadrature | |
| CGauss_Legendre_Quadrature_Base | |
| CGauss_modified_Legendre_Quadrature | |
| CGauss_Legendre_Quadrature | |
| CEQM | Run DFT/GWBSE calculations |
| CIEXCITON | Evaluates Transition Charge distributions classically |
| CIPodCoupling | H-saturated, DFT + POD2-based electronic coupling calculator |
| CIQM | DFT & GWBSE-based coupling elements |
| CQMMM | QM/MM with different regions around |
| COrca | |
| CXTPDFT | Wrapper for the internal XTP DFT engine |
| CSigma_CDA | |
| CSigma_CDA_UKS | |
| CSigma_Exact | |
| CSigma_Exact_UKS | |
| CSigma_PPM | |
| CSigma_PPM_UKS | |
| CDeltaQ_filter | ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of the molecule |
| CDensity_filter | Density_filter tracks states according to the difference of their density matrix to an earlier state |
| CLocalisation_filter | Localisation_filter tracks states according to how localised they are in a specific region |
| COscillatorStrength_filter | OscillatorStrength_filter tracks states according to their f-value only works for singlets |
| COverlap_filter | Overlap_filter tracks states according to their overlap with a previous state |
| CAPDFT | |
| CCoupling | |
| CCRFit | 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) |
| CDensityAnalysis | |
| CDftGwBse | |
| CDiabatization | |
| CExcitonCoupling | |
| CGenCube | |
| CLatticeGen | Writes a state file with a surrogate lattice hopping model (see LatticeModel), e.g. for time-of-flight tests |
| CLog2Mps | |
| CMol2Orb | |
| CMolPol | |
| CNetworkFit | Fits a stochastic network model (StochasticNetworkFit) to a state file and writes the parameter file for networkgen |
| CNetworkGen | Writes a state file with a stochastic network model (see StochasticNetwork) of any size from a parameter file of networkfit |
| COrb2Fchk | |
| COrb2Mol | |
| CPartialcharges | |
| CPodCouplingTool | |
| CSpectrum | |
| CLog | |
| CCG_IMC_solve | Solves linear system for IMCS |
| CCGForceMatching | Implements force matching algorithm using cubic spline basis set |
| CSplineInfo | Structure, which contains CubicSpline object with related parameters |
| CCGOrderParam | |
| CCsgDensityApp | |
| CCsgDumpApp | |
| CCsgFluctuations | |
| CCsgMapApp | |
| CCsgParallelTestApp | |
| CCsgPartialRdfApp | |
| CCsgRadiiApp | |
| CCsgREupdate | |
| CCsgREupdateWorker | |
| CCsgStatApp | |
| CCsgTestApp | |
| CDLPTopolApp | Class for writing dlpoly topology files |
| CGmxTopolApp | |
| CMyWorker | |
| COrientCorrApp | |
| CPotentialInfo | |
| CRDFWorker | |
| CTrajForce | Adds/subtracts forces from given atomistic trajectories |
| CXtpMap | |
| CXtpParallel | |
| CXtpRun | |
| CXtpTools | |
1.16.1